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DAMASK_EICMD
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Merge remote-tracking branch 'remotes/origin/MiscImprovements' into development

This commit is contained in:
Franz Roters 2019-04-05 09:20:15 +02:00
parent 12bc543c63 a2f9517ced
commit 12826e9df7
44 changed files with 4204 additions and 4403 deletions
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10
.gitlab-ci.yml
View File

@ -8,7 +8,6 @@ stages:
- grid - grid
- compileMarc - compileMarc
- marc - marc
- compileAbaqus
- example - example
- performance - performance
- createPackage - createPackage
@ -440,15 +439,6 @@ J2_plasticBehavior:
- master - master
- release - release
###################################################################################################
Abaqus_compile:
stage: compileAbaqus
script:
- module load $IntelAbaqus $Abaqus
- Abaqus_compileIfort/test.py
except:
- master
- release
################################################################################################### ###################################################################################################
grid_all_example: grid_all_example:

14
CMakeLists.txt
View File

@ -1,6 +1,6 @@
######################################################################################## ########################################################################################
# Compiler options for building DAMASK # Compiler options for building DAMASK
cmake_minimum_required (VERSION 2.8.8 FATAL_ERROR) cmake_minimum_required (VERSION 3.6.0 FATAL_ERROR)
#--------------------------------------------------------------------------------------- #---------------------------------------------------------------------------------------
# Find PETSc from system environment # Find PETSc from system environment
@ -106,9 +106,9 @@ set (CMAKE_C_COMPILER "${PETSC_MPICC}")
# DAMASK solver defines project to build # DAMASK solver defines project to build
if (DAMASK_SOLVER STREQUAL "GRID") if (DAMASK_SOLVER STREQUAL "GRID")
project (DAMASK_spectral Fortran C) project (DAMASK_grid Fortran C)
add_definitions (-DGrid) add_definitions (-DGrid)
message ("Building Spectral Solver\n") message ("Building Grid Solver\n")
elseif (DAMASK_SOLVER STREQUAL "FEM") elseif (DAMASK_SOLVER STREQUAL "FEM")
project (DAMASK_FEM Fortran C) project (DAMASK_FEM Fortran C)
add_definitions (-DFEM) add_definitions (-DFEM)
@ -489,11 +489,11 @@ add_subdirectory (src)
# INSTALL BUILT BINARIES # INSTALL BUILT BINARIES
if (CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY") if (CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
exec_program (mktemp ARGS -d OUTPUT_VARIABLE BLACK_HOLE) exec_program (mktemp OUTPUT_VARIABLE nothing)
install (PROGRAMS ${PROJECT_BINARY_DIR}/src/prec.mod exec_program (mktemp ARGS -d OUTPUT_VARIABLE black_hole)
DESTINATION ${BLACK_HOLE}) install (PROGRAMS ${nothing} DESTINATION ${black_hole})
else () else ()
if (PROJECT_NAME STREQUAL "DAMASK_spectral") if (PROJECT_NAME STREQUAL "DAMASK_grid")
install (PROGRAMS ${PROJECT_BINARY_DIR}/src/DAMASK_spectral install (PROGRAMS ${PROJECT_BINARY_DIR}/src/DAMASK_spectral
DESTINATION ${CMAKE_INSTALL_PREFIX}) DESTINATION ${CMAKE_INSTALL_PREFIX})
elseif (PROJECT_NAME STREQUAL "DAMASK_FEM") elseif (PROJECT_NAME STREQUAL "DAMASK_FEM")

2
PRIVATE

@ -1 +1 @@
Subproject commit 397d9265ef677966610831bbf4d1358d879a4ac2 Subproject commit c7bc54a26c8b6ed404aabec4653227e93fa028e2

2
installation/mods_Abaqus/abaqus_v6.env
View File

@ -12,7 +12,7 @@
# #
import os, re, glob, driverUtils import os, re, glob, driverUtils
if false: if False:
# use hdf5 compiler wrapper in $PATH # use hdf5 compiler wrapper in $PATH
fortCmd = os.popen('h5fc -shlib -show').read().replace('\n','') # complicated way needed to pass in DAMASKVERSION string fortCmd = os.popen('h5fc -shlib -show').read().replace('\n','') # complicated way needed to pass in DAMASKVERSION string
link_sl += fortCmd.split()[1:] link_sl += fortCmd.split()[1:]

2
installation/mods_Abaqus/abaqus_v6_debug.env
View File

@ -12,7 +12,7 @@
# #
import os, re, glob, driverUtils import os, re, glob, driverUtils
if false: if False:
# use hdf5 compiler wrapper in $PATH # use hdf5 compiler wrapper in $PATH
fortCmd = os.popen('h5fc -shlib -show').read().replace('\n','') # complicated way needed to pass in DAMASKVERSION string fortCmd = os.popen('h5fc -shlib -show').read().replace('\n','') # complicated way needed to pass in DAMASKVERSION string
link_sl += fortCmd.split()[1:] link_sl += fortCmd.split()[1:]

9
python/damask/orientation.py
View File

@ -992,9 +992,14 @@ class Lattice:
models={'KS':self.KS, 'GT':self.GT, "GT'":self.GTdash, models={'KS':self.KS, 'GT':self.GT, "GT'":self.GTdash,
'NW':self.NW, 'Pitsch': self.Pitsch, 'Bain':self.Bain} 'NW':self.NW, 'Pitsch': self.Pitsch, 'Bain':self.Bain}
try:
relationship = models[model]
except:
raise KeyError('Orientation relationship "{}" is unknown'.format(model))
relationship = models[model] if self.lattice not in relationship['mapping']:
raise ValueError('Relationship "{}" not supported for lattice "{}"'.format(model,self.lattice))
r = {'lattice':Lattice((set(relationship['mapping'])-{self.lattice}).pop()), # target lattice r = {'lattice':Lattice((set(relationship['mapping'])-{self.lattice}).pop()), # target lattice
'rotations':[] } 'rotations':[] }

216
src/CMakeLists.txt
View File

@ -1,204 +1,46 @@
# special flags for some files # special flags for some files
if (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") if (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
SET_SOURCE_FILES_PROPERTIES( "lattice.f90" PROPERTIES
COMPILE_FLAGS "-ffree-line-length-240")
SET_SOURCE_FILES_PROPERTIES( "DAMASK_interface.f90" PROPERTIES
COMPILE_FLAGS "-ffree-line-length-164")
# long lines for interaction matrix # long lines for interaction matrix
SET_SOURCE_FILES_PROPERTIES("lattice.f90" PROPERTIES COMPILE_FLAGS "-ffree-line-length-240")
endif() endif()
# The dependency detection in CMake is not functioning for Fortran, file(GLOB_RECURSE sources *.f90 *.c)
# hence we declare the dependencies from top to bottom in the following
add_library(C_ROUTINES OBJECT "C_routines.c") # probably we should have subfolders for abaqus and MSC.Marc
set(OBJECTFILES $<TARGET_OBJECTS:C_ROUTINES>) list(FILTER sources EXCLUDE REGEX ".*CPFEM\\.f90")
list(FILTER sources EXCLUDE REGEX ".*DAMASK_marc.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*mesh_marc.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*mesh_abaqus.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*commercialFEM_fileList.*\\.f90")
add_library(SYSTEM_ROUTINES OBJECT "system_routines.f90")
add_dependencies(SYSTEM_ROUTINES C_ROUTINES)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:SYSTEM_ROUTINES>)
add_library(PREC OBJECT "prec.f90") if (PROJECT_NAME STREQUAL "DAMASK_grid")
list(APPEND OBJECTFILES $<TARGET_OBJECTS:PREC>)
add_library(ELEMENT OBJECT "element.f90") # probably we should have subfolders for FEM and spectral
add_dependencies(ELEMENT IO) list(FILTER sources EXCLUDE REGEX ".*DAMASK_FEM.*\\.f90")
list(APPEND OBJECTFILES $<TARGET_OBJECTS:ELEMENT>) list(FILTER sources EXCLUDE REGEX ".*FEM_utilities.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*FEM_zoo.*\\.f90")
add_library(QUIT OBJECT "quit.f90") list(FILTER sources EXCLUDE REGEX ".*mesh_FEM.*\\.f90")
add_dependencies(QUIT PREC) list(FILTER sources EXCLUDE REGEX ".*FEM_mech.*\\.f90")
list(APPEND OBJECTFILES $<TARGET_OBJECTS:QUIT>)
add_library(DAMASK_INTERFACE OBJECT "DAMASK_interface.f90")
add_dependencies(DAMASK_INTERFACE QUIT SYSTEM_ROUTINES)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMASK_INTERFACE>)
add_library(IO OBJECT "IO.f90")
add_dependencies(IO DAMASK_INTERFACE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:IO>)
add_library(NUMERICS OBJECT "numerics.f90")
add_dependencies(NUMERICS IO)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:NUMERICS>)
add_library(DEBUG OBJECT "debug.f90")
add_dependencies(DEBUG IO)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DEBUG>)
add_library(DAMASK_CONFIG OBJECT "config.f90")
add_dependencies(DAMASK_CONFIG DEBUG)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMASK_CONFIG>)
add_library(HDF5_UTILITIES OBJECT "HDF5_utilities.f90")
add_dependencies(HDF5_UTILITIES DAMASK_CONFIG NUMERICS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:HDF5_UTILITIES>)
add_library(RESULTS OBJECT "results.f90")
add_dependencies(RESULTS HDF5_UTILITIES)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:RESULTS>)
add_library(FEsolving OBJECT "FEsolving.f90")
add_dependencies(FEsolving DEBUG)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:FEsolving>)
add_library(MATH OBJECT "math.f90")
add_dependencies(MATH NUMERICS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:MATH>)
add_library(QUATERNIONS OBJECT "quaternions.f90")
add_dependencies(QUATERNIONS MATH)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:QUATERNIONS>)
add_library(LAMBERT OBJECT "Lambert.f90")
add_dependencies(LAMBERT MATH)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:LAMBERT>)
add_library(ROTATIONS OBJECT "rotations.f90")
add_dependencies(ROTATIONS LAMBERT QUATERNIONS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:ROTATIONS>)
add_library(MESH_BASE OBJECT "mesh_base.f90")
add_dependencies(MESH_BASE ELEMENT)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:MESH_BASE>)
# SPECTRAL solver and FEM solver use different mesh files
if (PROJECT_NAME STREQUAL "DAMASK_spectral")
add_library(MESH OBJECT "mesh_grid.f90")
add_dependencies(MESH MESH_BASE MATH FEsolving)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:MESH>)
elseif (PROJECT_NAME STREQUAL "DAMASK_FEM")
add_library(FEZoo OBJECT "FEM_zoo.f90")
add_dependencies(FEZoo IO)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:FEZoo>)
add_library(MESH OBJECT "mesh_FEM.f90")
add_dependencies(MESH FEZoo MESH_BASE MATH FEsolving)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:MESH>)
endif()
add_library(MATERIAL OBJECT "material.f90")
add_dependencies(MATERIAL MESH DAMASK_CONFIG ROTATIONS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:MATERIAL>)
add_library(LATTICE OBJECT "lattice.f90")
add_dependencies(LATTICE MATERIAL)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:LATTICE>)
# For each modular section
add_library (PLASTIC OBJECT
"plastic_dislotwin.f90"
"plastic_disloUCLA.f90"
"plastic_isotropic.f90"
"plastic_phenopowerlaw.f90"
"plastic_kinematichardening.f90"
"plastic_nonlocal.f90"
"plastic_none.f90")
add_dependencies(PLASTIC LATTICE RESULTS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:PLASTIC>)
add_library (KINEMATICS OBJECT
"kinematics_cleavage_opening.f90"
"kinematics_slipplane_opening.f90"
"kinematics_thermal_expansion.f90")
add_dependencies(KINEMATICS LATTICE RESULTS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:KINEMATICS>)
add_library (SOURCE OBJECT
"source_thermal_dissipation.f90"
"source_thermal_externalheat.f90"
"source_damage_isoBrittle.f90"
"source_damage_isoDuctile.f90"
"source_damage_anisoBrittle.f90"
"source_damage_anisoDuctile.f90")
add_dependencies(SOURCE LATTICE RESULTS)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:SOURCE>)
add_library(CONSTITUTIVE OBJECT "constitutive.f90")
add_dependencies(CONSTITUTIVE PLASTIC KINEMATICS SOURCE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:CONSTITUTIVE>)
add_library(CRYSTALLITE OBJECT "crystallite.f90")
add_dependencies(CRYSTALLITE CONSTITUTIVE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:CRYSTALLITE>)
add_library(HOMOGENIZATION OBJECT
"homogenization_RGC.f90"
"homogenization_isostrain.f90"
"homogenization_none.f90")
add_dependencies(HOMOGENIZATION CRYSTALLITE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:HOMOGENIZATION>)
add_library(DAMAGE OBJECT
"damage_none.f90"
"damage_local.f90"
"damage_nonlocal.f90")
add_dependencies(DAMAGE CRYSTALLITE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMAGE>)
add_library(THERMAL OBJECT
"thermal_isothermal.f90"
"thermal_adiabatic.f90"
"thermal_conduction.f90")
add_dependencies(THERMAL CRYSTALLITE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:THERMAL>)
add_library(DAMASK_ENGINE OBJECT "homogenization.f90")
add_dependencies(DAMASK_ENGINE THERMAL DAMAGE HOMOGENIZATION)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMASK_ENGINE>)
add_library(DAMASK_CPFE OBJECT "CPFEM2.f90")
add_dependencies(DAMASK_CPFE DAMASK_ENGINE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:DAMASK_CPFE>)
if (PROJECT_NAME STREQUAL "DAMASK_spectral")
add_library(SPECTRAL_UTILITIES OBJECT "spectral_utilities.f90")
add_dependencies(SPECTRAL_UTILITIES DAMASK_CPFE)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:SPECTRAL_UTILITIES>)
add_library(SPECTRAL_SOLVER OBJECT
"grid_thermal_spectral.f90"
"grid_damage_spectral.f90"
"grid_mech_FEM.f90"
"grid_mech_spectral_basic.f90"
"grid_mech_spectral_polarisation.f90")
add_dependencies(SPECTRAL_SOLVER SPECTRAL_UTILITIES)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:SPECTRAL_SOLVER>)
if(NOT CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY") if(NOT CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
add_executable(DAMASK_spectral "DAMASK_grid.f90" ${OBJECTFILES}) add_executable(DAMASK_spectral ${sources})
else() else()
add_library(DAMASK_spectral OBJECT "DAMASK_grid.f90") add_library(DAMASK_spectral OBJECT ${sources})
endif() endif()
add_dependencies(DAMASK_spectral SPECTRAL_SOLVER)
elseif (PROJECT_NAME STREQUAL "DAMASK_FEM") elseif (PROJECT_NAME STREQUAL "DAMASK_FEM")
add_library(FEM_UTILITIES OBJECT "FEM_utilities.f90")
add_dependencies(FEM_UTILITIES DAMASK_CPFE) # probably we should have subfolders for FEM and spectral
list(APPEND OBJECTFILES $<TARGET_OBJECTS:FEM_UTILITIES>) list(FILTER sources EXCLUDE REGEX ".*DAMASK_grid.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*grid_mech_FEM.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*grid_mech_spectral_basic.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*grid_mech_spectral_polarisation.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*grid_damage_spectral.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*grid_thermal_spectral.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*spectral_utilities.*\\.f90")
list(FILTER sources EXCLUDE REGEX ".*mesh_grid.*\\.f90")
add_library(FEM_SOLVER OBJECT add_executable(DAMASK_FEM ${sources})
"FEM_mech.f90")
add_dependencies(FEM_SOLVER FEM_UTILITIES)
list(APPEND OBJECTFILES $<TARGET_OBJECTS:FEM_SOLVER>)
add_executable(DAMASK_FEM "DAMASK_FEM.f90" ${OBJECTFILES})
add_dependencies(DAMASK_FEM FEM_SOLVER)
endif() endif()

3
src/CPFEM.f90
View File

@ -259,7 +259,6 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
restartWrite restartWrite
use math, only: & use math, only: &
math_identity2nd, & math_identity2nd, &
math_mul33x33, &
math_det33, & math_det33, &
math_delta, & math_delta, &
math_sym3333to66, & math_sym3333to66, &
@ -557,7 +556,7 @@ subroutine CPFEM_general(mode, parallelExecution, ffn, ffn1, temperature_inp, dt
endif endif
! translate from P to CS ! translate from P to CS
Kirchhoff = math_mul33x33(materialpoint_P(1:3,1:3,ip,elCP), transpose(materialpoint_F(1:3,1:3,ip,elCP))) Kirchhoff = matmul(materialpoint_P(1:3,1:3,ip,elCP), transpose(materialpoint_F(1:3,1:3,ip,elCP)))
J_inverse = 1.0_pReal / math_det33(materialpoint_F(1:3,1:3,ip,elCP)) J_inverse = 1.0_pReal / math_det33(materialpoint_F(1:3,1:3,ip,elCP))
CPFEM_cs(1:6,ip,elCP) = math_sym33to6(J_inverse * Kirchhoff,weighted=.false.) CPFEM_cs(1:6,ip,elCP) = math_sym33to6(J_inverse * Kirchhoff,weighted=.false.)

6
src/C_routines.c
View File

@ -47,10 +47,14 @@ int chdir_c(const char *dir){
return chdir(dir); return chdir(dir);
} }
void signalterm_c(void (*handler)(int)){
signal(SIGTERM, handler);
}
void signalusr1_c(void (*handler)(int)){ void signalusr1_c(void (*handler)(int)){
signal(SIGUSR1, handler); signal(SIGUSR1, handler);
} }
void signalusr2_c(void (*handler)(int)){ void signalusr2_c(void (*handler)(int)){
signal(SIGUSR2, handler); signal(SIGUSR2, handler);
} }

2
src/DAMASK_grid.f90
View File

@ -337,7 +337,7 @@ program DAMASK_spectral
endif endif
enddo; write(6,'(/)',advance='no') enddo; write(6,'(/)',advance='no')
enddo enddo
if (any(abs(math_mul33x33(newLoadCase%rotation, & if (any(abs(matmul(newLoadCase%rotation, &
transpose(newLoadCase%rotation))-math_I3) > & transpose(newLoadCase%rotation))-math_I3) > &
reshape(spread(tol_math_check,1,9),[ 3,3]))& reshape(spread(tol_math_check,1,9),[ 3,3]))&
.or. abs(math_det33(newLoadCase%rotation)) > & .or. abs(math_det33(newLoadCase%rotation)) > &

212
src/DAMASK_interface.f90
View File

@ -9,12 +9,18 @@
!> by DAMASK. Interpretating the command line arguments to get load case, geometry file, !> by DAMASK. Interpretating the command line arguments to get load case, geometry file,
!> and working directory. !> and working directory.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
#define GCC_MIN 6
#define INTEL_MIN 1600
#define PETSC_MAJOR 3
#define PETSC_MINOR_MIN 10
#define PETSC_MINOR_MAX 11
module DAMASK_interface module DAMASK_interface
implicit none implicit none
private private
logical, public, protected :: & logical, public, protected :: &
SIGUSR1, & !< user-defined signal 1 SIGTERM, & !< termination signal
SIGUSR2 !< user-defined signal 2 SIGUSR1, & !< 1. user-defined signal
SIGUSR2 !< 2. user-defined signal
integer, public, protected :: & integer, public, protected :: &
interface_restartInc = 0 !< Increment at which calculation starts interface_restartInc = 0 !< Increment at which calculation starts
character(len=1024), public, protected :: & character(len=1024), public, protected :: &
@ -23,16 +29,16 @@ module DAMASK_interface
public :: & public :: &
getSolverJobName, & getSolverJobName, &
DAMASK_interface_init DAMASK_interface_init, &
setSIGTERM, &
setSIGUSR1, &
setSIGUSR2
private :: & private :: &
setWorkingDirectory, & setWorkingDirectory, &
getGeometryFile, & getGeometryFile, &
getLoadCaseFile, & getLoadCaseFile, &
rectifyPath, & rectifyPath, &
makeRelativePath, & makeRelativePath
IIO_stringValue, &
IIO_intValue, &
IIO_stringPos
contains contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -54,50 +60,52 @@ subroutine DAMASK_interface_init()
getCWD getCWD
#include <petsc/finclude/petscsys.h> #include <petsc/finclude/petscsys.h>
#if defined(__GFORTRAN__) && __GNUC__ < 5 #if defined(__GFORTRAN__) && __GNUC__<GCC_MIN
=================================================================================================== ===================================================================================================
5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 ----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION -----
=================================================================================================== ===================================================================================================
================== THIS VERSION OF DAMASK REQUIRES gfortran > 5.0 ============================== =============== THIS VERSION OF DAMASK REQUIRES A NEWER gfortran VERSION ======================
====================== THIS VERSION OF DAMASK REQUIRES gfortran > 5.0 ========================== ================== THIS VERSION OF DAMASK REQUIRES A NEWER gfortran VERSION ===================
========================= THIS VERSION OF DAMASK REQUIRES gfortran > 5.0 ======================= ===================== THIS VERSION OF DAMASK REQUIRES A NEWER gfortran VERSION ================
=================================================================================================== ===================================================================================================
5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 5.0 ----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION -----
=================================================================================================== ===================================================================================================
#endif #endif
#if defined(__INTEL_COMPILER) && __INTEL_COMPILER < 1600 #if defined(__INTEL_COMPILER) && __INTEL_COMPILER<INTEL_MIN
=================================================================================================== ===================================================================================================
16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 ----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION -----
=================================================================================================== ===================================================================================================
================== THIS VERSION OF DAMASK REQUIRES ifort > 16.0 ================================ ================= THIS VERSION OF DAMASK REQUIRES A NEWER ifort VERSION =======================
====================== THIS VERSION OF DAMASK REQUIRES ifort > 16.0 =========================== ==================== THIS VERSION OF DAMASK REQUIRES A NEWER ifort VERSION ====================
========================= THIS VERSION OF DAMASK REQUIRES ifort > 16.0 ======================== ======================= THIS VERSION OF DAMASK REQUIRES A NEWER ifort VERSION =================
=================================================================================================== ===================================================================================================
16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 16.0 ----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION ----- WRONG COMPILER VERSION -----
=================================================================================================== ===================================================================================================
#endif #endif
#if PETSC_VERSION_MAJOR!=3 || PETSC_VERSION_MINOR!=10 #if PETSC_VERSION_MAJOR!=3 || PETSC_VERSION_MINOR<PETSC_MINOR_MIN || PETSC_VERSION_MINOR>PETSC_MINOR_MAX
=================================================================================================== ===================================================================================================
3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x -- WRONG PETSc VERSION --- WRONG PETSc VERSION --- WRONG PETSc VERSION --- WRONG PETSc VERSION --
=================================================================================================== ===================================================================================================
=================== THIS VERSION OF DAMASK REQUIRES PETSc 3.10.x ============================== ============ THIS VERSION OF DAMASK REQUIRES A DIFFERENT PETSc VERSION ========================
====================== THIS VERSION OF DAMASK REQUIRES PETSc 3.10.x =========================== =============== THIS VERSION OF DAMASK REQUIRES A DIFFERENT PETSc VERSION =====================
========================= THIS VERSION OF DAMASK REQUIRES PETSc 3.10.x ======================== ================== THIS VERSION OF DAMASK REQUIRES A DIFFERENT PETSc VERSION ==================
=================================================================================================== ===================================================================================================
3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x 3.10.x -- WRONG PETSc VERSION --- WRONG PETSc VERSION --- WRONG PETSc VERSION --- WRONG PETSc VERSION --
=================================================================================================== ===================================================================================================
#endif #endif
implicit none implicit none
character(len=1024) :: & character(len=1024) :: &
commandLine, & !< command line call as string commandLine, & !< command line call as string
loadcaseArg = '', & !< -l argument given to the executable arg, & !< individual argument
loadCaseArg = '', & !< -l argument given to the executable
geometryArg = '', & !< -g argument given to the executable geometryArg = '', & !< -g argument given to the executable
workingDirArg = '', & !< -w argument given to the executable workingDirArg = '', & !< -w argument given to the executable
userName !< name of user calling the executable userName !< name of user calling the executable
integer :: & integer :: &
stat, &
i, & i, &
#ifdef _OPENMP #ifdef _OPENMP
threadLevel, & threadLevel, &
@ -105,8 +113,6 @@ subroutine DAMASK_interface_init()
worldrank = 0, & worldrank = 0, &
worldsize = 0, & worldsize = 0, &
typeSize typeSize
integer, allocatable, dimension(:) :: &
chunkPos
integer, dimension(8) :: & integer, dimension(8) :: &
dateAndTime dateAndTime
integer :: mpi_err integer :: mpi_err
@ -198,10 +204,9 @@ subroutine DAMASK_interface_init()
call quit(1) call quit(1)
endif endif
call get_command(commandLine) do i = 1, command_argument_count()
chunkPos = IIO_stringPos(commandLine) call get_command_argument(i,arg)
do i = 2, chunkPos(1) select case(trim(arg)) ! extract key
select case(IIO_stringValue(commandLine,chunkPos,i)) ! extract key
case ('-h','--help') case ('-h','--help')
write(6,'(a)') ' #######################################################################' write(6,'(a)') ' #######################################################################'
write(6,'(a)') ' DAMASK Command Line Interface:' write(6,'(a)') ' DAMASK Command Line Interface:'
@ -240,14 +245,17 @@ subroutine DAMASK_interface_init()
write(6,'(a,/)')' Prints this message and exits' write(6,'(a,/)')' Prints this message and exits'
call quit(0) ! normal Termination call quit(0) ! normal Termination
case ('-l', '--load', '--loadcase') case ('-l', '--load', '--loadcase')
if ( i < chunkPos(1)) loadcaseArg = trim(IIO_stringValue(commandLine,chunkPos,i+1)) call get_command_argument(i+1,loadCaseArg)
case ('-g', '--geom', '--geometry') case ('-g', '--geom', '--geometry')
if (i < chunkPos(1)) geometryArg = trim(IIO_stringValue(commandLine,chunkPos,i+1)) call get_command_argument(i+1,geometryArg)
case ('-w', '-d', '--wd', '--directory', '--workingdir', '--workingdirectory') case ('-w', '-d', '--wd', '--directory', '--workingdir', '--workingdirectory')
if (i < chunkPos(1)) workingDirArg = trim(IIO_stringValue(commandLine,chunkPos,i+1)) call get_command_argument(i+1,workingDirArg)
case ('-r', '--rs', '--restart') case ('-r', '--rs', '--restart')
if (i < chunkPos(1)) then call get_command_argument(i+1,arg)
interface_restartInc = IIO_IntValue(commandLine,chunkPos,i+1) read(arg,*,iostat=stat) interface_restartInc
if (interface_restartInc < 0 .or. stat /=0) then
write(6,'(a)') ' Could not parse restart increment: '//trim(arg)
call quit(1)
endif endif
end select end select
enddo enddo
@ -261,6 +269,7 @@ subroutine DAMASK_interface_init()
geometryFile = getGeometryFile(geometryArg) geometryFile = getGeometryFile(geometryArg)
loadCaseFile = getLoadCaseFile(loadCaseArg) loadCaseFile = getLoadCaseFile(loadCaseArg)
call get_command(commandLine)
call get_environment_variable('USER',userName) call get_environment_variable('USER',userName)
! ToDo: https://stackoverflow.com/questions/8953424/how-to-get-the-username-in-c-c-in-linux ! ToDo: https://stackoverflow.com/questions/8953424/how-to-get-the-username-in-c-c-in-linux
write(6,'(/,a,i4.1)') ' MPI processes: ',worldsize write(6,'(/,a,i4.1)') ' MPI processes: ',worldsize
@ -279,10 +288,12 @@ subroutine DAMASK_interface_init()
if (interface_restartInc > 0) & if (interface_restartInc > 0) &
write(6,'(a,i6.6)') ' Restart from increment: ', interface_restartInc write(6,'(a,i6.6)') ' Restart from increment: ', interface_restartInc
call signalusr1_c(c_funloc(setSIGUSR1)) !call signalterm_c(c_funloc(catchSIGTERM))
call signalusr2_c(c_funloc(setSIGUSR2)) call signalusr1_c(c_funloc(catchSIGUSR1))
SIGUSR1 = .false. call signalusr2_c(c_funloc(catchSIGUSR2))
SIGUSR2 = .false. call setSIGTERM(.false.)
call setSIGUSR1(.false.)
call setSIGUSR2(.false.)
end subroutine DAMASK_interface_init end subroutine DAMASK_interface_init
@ -470,9 +481,36 @@ end function makeRelativePath
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief sets global variable SIGUSR1 to .true. if program receives SIGUSR1 !> @brief sets global variable SIGTERM to .true.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine setSIGUSR1(signal) bind(C) subroutine catchSIGTERM(signal) bind(C)
use :: iso_c_binding
implicit none
integer(C_INT), value :: signal
SIGTERM = .true.
write(6,'(a,i2.2,a)') ' received signal ',signal, ', set SIGTERM'
end subroutine catchSIGTERM
!--------------------------------------------------------------------------------------------------
!> @brief sets global variable SIGTERM
!--------------------------------------------------------------------------------------------------
subroutine setSIGTERM(state)
implicit none
logical, intent(in) :: state
SIGTERM = state
end subroutine setSIGTERM
!--------------------------------------------------------------------------------------------------
!> @brief sets global variable SIGUSR1 to .true.
!--------------------------------------------------------------------------------------------------
subroutine catchSIGUSR1(signal) bind(C)
use :: iso_c_binding use :: iso_c_binding
implicit none implicit none
@ -481,13 +519,25 @@ subroutine setSIGUSR1(signal) bind(C)
write(6,'(a,i2.2,a)') ' received signal ',signal, ', set SIGUSR1' write(6,'(a,i2.2,a)') ' received signal ',signal, ', set SIGUSR1'
end subroutine catchSIGUSR1
!--------------------------------------------------------------------------------------------------
!> @brief sets global variable SIGUSR1
!--------------------------------------------------------------------------------------------------
subroutine setSIGUSR1(state)
implicit none
logical, intent(in) :: state
SIGUSR1 = state
end subroutine setSIGUSR1 end subroutine setSIGUSR1
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief sets global variable SIGUSR2 to .true. if program receives SIGUSR2 !> @brief sets global variable SIGUSR2 to .true. if program receives SIGUSR2
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine setSIGUSR2(signal) bind(C) subroutine catchSIGUSR2(signal) bind(C)
use :: iso_c_binding use :: iso_c_binding
implicit none implicit none
@ -496,69 +546,19 @@ subroutine setSIGUSR2(signal) bind(C)
write(6,'(a,i2.2,a)') ' received signal ',signal, ', set SIGUSR2' write(6,'(a,i2.2,a)') ' received signal ',signal, ', set SIGUSR2'
end subroutine catchSIGUSR2
!--------------------------------------------------------------------------------------------------
!> @brief sets global variable SIGUSR2
!--------------------------------------------------------------------------------------------------
subroutine setSIGUSR2(state)
implicit none
logical, intent(in) :: state
SIGUSR2 = state
end subroutine setSIGUSR2 end subroutine setSIGUSR2
!--------------------------------------------------------------------------------------------------
!> @brief taken from IO, check IO_stringValue for documentation
!--------------------------------------------------------------------------------------------------
pure function IIO_stringValue(string,chunkPos,myChunk)
implicit none
integer, dimension(:), intent(in) :: chunkPos !< positions of start and end of each tag/chunk in given string
integer, intent(in) :: myChunk !< position number of desired chunk
character(len=chunkPos(myChunk*2+1)-chunkPos(myChunk*2)+1) :: IIO_stringValue
character(len=*), intent(in) :: string !< raw input with known start and end of each chunk
IIO_stringValue = string(chunkPos(myChunk*2):chunkPos(myChunk*2+1))
end function IIO_stringValue
!--------------------------------------------------------------------------------------------------
!> @brief taken from IO, check IO_intValue for documentation
!--------------------------------------------------------------------------------------------------
integer pure function IIO_intValue(string,chunkPos,myChunk)
implicit none
character(len=*), intent(in) :: string !< raw input with known start and end of each chunk
integer, intent(in) :: myChunk !< position number of desired sub string
integer, dimension(:), intent(in) :: chunkPos !< positions of start and end of each tag/chunk in given string
valuePresent: if (myChunk > chunkPos(1) .or. myChunk < 1) then
IIO_intValue = 0
else valuePresent
read(UNIT=string(chunkPos(myChunk*2):chunkPos(myChunk*2+1)),ERR=100,FMT=*) IIO_intValue
endif valuePresent
return
100 IIO_intValue = huge(1)
end function IIO_intValue
!--------------------------------------------------------------------------------------------------
!> @brief taken from IO, check IO_stringPos for documentation
!--------------------------------------------------------------------------------------------------
pure function IIO_stringPos(string)
implicit none
integer, dimension(:), allocatable :: IIO_stringPos
character(len=*), intent(in) :: string !< string in which chunks are searched for
character(len=*), parameter :: SEP=achar(44)//achar(32)//achar(9)//achar(10)//achar(13) ! comma and whitespaces
integer :: left, right
allocate(IIO_stringPos(1), source=0)
right = 0
do while (verify(string(right+1:),SEP)>0)
left = right + verify(string(right+1:),SEP)
right = left + scan(string(left:),SEP) - 2
IIO_stringPos = [IIO_stringPos,left, right]
IIO_stringPos(1) = IIO_stringPos(1)+1
enddo
end function IIO_stringPos
end module end module

1
src/Lambert.f90
View File

@ -42,6 +42,7 @@ module Lambert
pReal pReal
use math, only: & use math, only: &
PI PI
use future
implicit none implicit none
private private

2
src/commercialFEM_fileList.f90
View File

@ -6,6 +6,8 @@
#include "IO.f90" #include "IO.f90"
#include "numerics.f90" #include "numerics.f90"
#include "debug.f90" #include "debug.f90"
#include "list.f90"
#include "future.f90"
#include "config.f90" #include "config.f90"
#ifdef DAMASKHDF5 #ifdef DAMASKHDF5
#include "HDF5_utilities.f90" #include "HDF5_utilities.f90"

827
src/config.f90
View File

@ -6,71 +6,40 @@
!! parts 'homogenization', 'crystallite', 'phase', 'texture', and 'microstucture' !! parts 'homogenization', 'crystallite', 'phase', 'texture', and 'microstucture'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module config module config
use prec, only: & use prec, only: &
pReal pReal
use list, only: &
tPartitionedStringList
implicit none implicit none
private
type, private :: tPartitionedString
character(len=:), allocatable :: val
integer, dimension(:), allocatable :: pos
end type tPartitionedString
type, private :: tPartitionedStringList
type(tPartitionedString) :: string
type(tPartitionedStringList), pointer :: next => null()
contains
procedure :: add => add
procedure :: show => show
procedure :: free => free
! currently, a finalize is needed for all shapes of tPartitionedStringList. type(tPartitionedStringList), public, protected, allocatable, dimension(:) :: &
! with Fortran 2015, we can define one recursive elemental function config_phase, &
! https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/543326 config_microstructure, &
final :: finalize, & config_homogenization, &
finalizeArray config_texture, &
config_crystallite
procedure :: keyExists => keyExists
procedure :: countKeys => countKeys
procedure :: getFloat => getFloat
procedure :: getInt => getInt
procedure :: getString => getString
procedure :: getFloats => getFloats
procedure :: getInts => getInts
procedure :: getStrings => getStrings
end type tPartitionedStringList
type(tPartitionedStringList), public, protected, allocatable, dimension(:) :: &
config_phase, &
config_microstructure, &
config_homogenization, &
config_texture, &
config_crystallite
type(tPartitionedStringList), public, protected :: & type(tPartitionedStringList), public, protected :: &
config_numerics, & config_numerics, &
config_debug config_debug
character(len=64), dimension(:), allocatable, public, protected :: & character(len=64), dimension(:), allocatable, public, protected :: &
phase_name, & !< name of each phase phase_name, & !< name of each phase
homogenization_name, & !< name of each homogenization homogenization_name, & !< name of each homogenization
crystallite_name, & !< name of each crystallite setting crystallite_name, & !< name of each crystallite setting
microstructure_name, & !< name of each microstructure microstructure_name, & !< name of each microstructure
texture_name !< name of each texture texture_name !< name of each texture
! ToDo: Remove, use size(config_phase) etc ! ToDo: Remove, use size(config_phase) etc
integer, public, protected :: & integer, public, protected :: &
material_Nphase, & !< number of phases material_Nphase, & !< number of phases
material_Nhomogenization !< number of homogenizations material_Nhomogenization !< number of homogenizations
public :: & public :: &
config_init, & config_init, &
config_deallocate config_deallocate
contains contains
@ -78,96 +47,96 @@ contains
!> @brief reads material.config and stores its content per part !> @brief reads material.config and stores its content per part
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine config_init subroutine config_init
use prec, only: & use prec, only: &
pStringLen pStringLen
use DAMASK_interface, only: & use DAMASK_interface, only: &
getSolverJobName getSolverJobName
use IO, only: & use IO, only: &
IO_read_ASCII, & IO_read_ASCII, &
IO_error, & IO_error, &
IO_lc, & IO_lc, &
IO_getTag IO_getTag
use debug, only: & use debug, only: &
debug_level, & debug_level, &
debug_material, & debug_material, &
debug_levelBasic debug_levelBasic
implicit none implicit none
integer :: myDebug,i integer :: myDebug,i
character(len=pStringLen) :: & character(len=pStringLen) :: &
line, & line, &
part part
character(len=pStringLen), dimension(:), allocatable :: fileContent character(len=pStringLen), dimension(:), allocatable :: fileContent
logical :: fileExists logical :: fileExists
write(6,'(/,a)') ' <<<+- config init -+>>>' write(6,'(/,a)') ' <<<+- config init -+>>>'
myDebug = debug_level(debug_material) myDebug = debug_level(debug_material)
inquire(file=trim(getSolverJobName())//'.materialConfig',exist=fileExists) inquire(file=trim(getSolverJobName())//'.materialConfig',exist=fileExists)
if(fileExists) then if(fileExists) then
write(6,'(/,a)') ' reading '//trim(getSolverJobName())//'.materialConfig'; flush(6) write(6,'(/,a)') ' reading '//trim(getSolverJobName())//'.materialConfig'; flush(6)
fileContent = read_materialConfig(trim(getSolverJobName())//'.materialConfig') fileContent = read_materialConfig(trim(getSolverJobName())//'.materialConfig')
else else
inquire(file='material.config',exist=fileExists) inquire(file='material.config',exist=fileExists)
if(.not. fileExists) call IO_error(100,ext_msg='material.config') if(.not. fileExists) call IO_error(100,ext_msg='material.config')
write(6,'(/,a)') ' reading material.config'; flush(6) write(6,'(/,a)') ' reading material.config'; flush(6)
fileContent = read_materialConfig('material.config') fileContent = read_materialConfig('material.config')
endif
do i = 1, size(fileContent)
line = trim(fileContent(i))
part = IO_lc(IO_getTag(line,'<','>'))
select case (trim(part))
case (trim('phase'))
call parse_materialConfig(phase_name,config_phase,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Phase parsed'; flush(6)
case (trim('microstructure'))
call parse_materialConfig(microstructure_name,config_microstructure,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Microstructure parsed'; flush(6)
case (trim('crystallite'))
call parse_materialConfig(crystallite_name,config_crystallite,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Crystallite parsed'; flush(6)
case (trim('homogenization'))
call parse_materialConfig(homogenization_name,config_homogenization,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Homogenization parsed'; flush(6)
case (trim('texture'))
call parse_materialConfig(texture_name,config_texture,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Texture parsed'; flush(6)
end select
enddo
material_Nhomogenization = size(config_homogenization)
material_Nphase = size(config_phase)
if (material_Nhomogenization < 1) call IO_error(160,ext_msg='<homogenization>')
if (size(config_microstructure) < 1) call IO_error(160,ext_msg='<microstructure>')
if (size(config_crystallite) < 1) call IO_error(160,ext_msg='<crystallite>')
if (material_Nphase < 1) call IO_error(160,ext_msg='<phase>')
if (size(config_texture) < 1) call IO_error(160,ext_msg='<texture>')
inquire(file='numerics.config', exist=fileExists)
if (fileExists) then
write(6,'(/,a)') ' reading numerics.config'; flush(6)
fileContent = IO_read_ASCII('numerics.config')
call parse_debugAndNumericsConfig(config_numerics,fileContent)
endif endif
do i = 1, size(fileContent)
line = trim(fileContent(i))
part = IO_lc(IO_getTag(line,'<','>'))
select case (trim(part))
case (trim('phase'))
call parse_materialConfig(phase_name,config_phase,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Phase parsed'; flush(6)
case (trim('microstructure'))
call parse_materialConfig(microstructure_name,config_microstructure,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Microstructure parsed'; flush(6)
case (trim('crystallite'))
call parse_materialConfig(crystallite_name,config_crystallite,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Crystallite parsed'; flush(6)
case (trim('homogenization'))
call parse_materialConfig(homogenization_name,config_homogenization,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Homogenization parsed'; flush(6)
case (trim('texture'))
call parse_materialConfig(texture_name,config_texture,line,fileContent(i+1:))
if (iand(myDebug,debug_levelBasic) /= 0) write(6,'(a)') ' Texture parsed'; flush(6)
end select
enddo
material_Nhomogenization = size(config_homogenization)
material_Nphase = size(config_phase)
if (material_Nhomogenization < 1) call IO_error(160,ext_msg='<homogenization>')
if (size(config_microstructure) < 1) call IO_error(160,ext_msg='<microstructure>')
if (size(config_crystallite) < 1) call IO_error(160,ext_msg='<crystallite>')
if (material_Nphase < 1) call IO_error(160,ext_msg='<phase>')
if (size(config_texture) < 1) call IO_error(160,ext_msg='<texture>')
inquire(file='numerics.config', exist=fileExists)
if (fileExists) then
write(6,'(/,a)') ' reading numerics.config'; flush(6)
fileContent = IO_read_ASCII('numerics.config')
call parse_debugAndNumericsConfig(config_numerics,fileContent)
endif
inquire(file='debug.config', exist=fileExists) inquire(file='debug.config', exist=fileExists)
if (fileExists) then if (fileExists) then
write(6,'(/,a)') ' reading debug.config'; flush(6) write(6,'(/,a)') ' reading debug.config'; flush(6)
fileContent = IO_read_ASCII('debug.config') fileContent = IO_read_ASCII('debug.config')
call parse_debugAndNumericsConfig(config_debug,fileContent) call parse_debugAndNumericsConfig(config_debug,fileContent)
endif endif
contains contains
@ -262,47 +231,47 @@ end function read_materialConfig
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine parse_materialConfig(sectionNames,part,line, & subroutine parse_materialConfig(sectionNames,part,line, &
fileContent) fileContent)
implicit none implicit none
character(len=64), allocatable, dimension(:), intent(out) :: sectionNames character(len=64), allocatable, dimension(:), intent(out) :: sectionNames
type(tPartitionedStringList), allocatable, dimension(:), intent(inout) :: part type(tPartitionedStringList), allocatable, dimension(:), intent(inout) :: part
character(len=pStringLen), intent(inout) :: line character(len=pStringLen), intent(inout) :: line
character(len=pStringLen), dimension(:), intent(in) :: fileContent character(len=pStringLen), dimension(:), intent(in) :: fileContent
integer, allocatable, dimension(:) :: partPosition ! position of [] tags + last line in section integer, allocatable, dimension(:) :: partPosition ! position of [] tags + last line in section
integer :: i, j integer :: i, j
logical :: echo logical :: echo
echo = .false. echo = .false.
if (allocated(part)) call IO_error(161,ext_msg=trim(line)) if (allocated(part)) call IO_error(161,ext_msg=trim(line))
allocate(partPosition(0)) allocate(partPosition(0))
do i = 1, size(fileContent) do i = 1, size(fileContent)
line = trim(fileContent(i)) line = trim(fileContent(i))
if (IO_getTag(line,'<','>') /= '') exit if (IO_getTag(line,'<','>') /= '') exit
nextSection: if (IO_getTag(line,'[',']') /= '') then nextSection: if (IO_getTag(line,'[',']') /= '') then
partPosition = [partPosition, i] partPosition = [partPosition, i]
cycle cycle
endif nextSection endif nextSection
if (size(partPosition) < 1) & if (size(partPosition) < 1) &
echo = (trim(IO_getTag(line,'/','/')) == 'echo') .or. echo echo = (trim(IO_getTag(line,'/','/')) == 'echo') .or. echo
enddo enddo
allocate(sectionNames(size(partPosition))) allocate(sectionNames(size(partPosition)))
allocate(part(size(partPosition))) allocate(part(size(partPosition)))
partPosition = [partPosition, i] ! needed when actually storing content partPosition = [partPosition, i] ! needed when actually storing content
do i = 1, size(partPosition) -1 do i = 1, size(partPosition) -1
sectionNames(i) = trim(adjustl(IO_getTag(fileContent(partPosition(i)),'[',']'))) sectionNames(i) = trim(adjustl(IO_getTag(fileContent(partPosition(i)),'[',']')))
do j = partPosition(i) + 1, partPosition(i+1) -1 do j = partPosition(i) + 1, partPosition(i+1) -1
call part(i)%add(trim(adjustl(fileContent(j)))) call part(i)%add(trim(adjustl(fileContent(j))))
enddo enddo
if (echo) then if (echo) then
write(6,*) 'section',i, '"'//trim(sectionNames(i))//'"' write(6,*) 'section',i, '"'//trim(sectionNames(i))//'"'
call part(i)%show() call part(i)%show()
endif endif
enddo enddo
end subroutine parse_materialConfig end subroutine parse_materialConfig
@ -312,14 +281,14 @@ end subroutine parse_materialConfig
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine parse_debugAndNumericsConfig(config_list, & subroutine parse_debugAndNumericsConfig(config_list, &
fileContent) fileContent)
implicit none implicit none
type(tPartitionedStringList), intent(out) :: config_list type(tPartitionedStringList), intent(out) :: config_list
character(len=pStringLen), dimension(:), intent(in) :: fileContent character(len=pStringLen), dimension(:), intent(in) :: fileContent
integer :: i integer :: i
do i = 1, size(fileContent) do i = 1, size(fileContent)
call config_list%add(trim(adjustl(fileContent(i)))) call config_list%add(trim(adjustl(fileContent(i))))
enddo enddo
end subroutine parse_debugAndNumericsConfig end subroutine parse_debugAndNumericsConfig
@ -330,492 +299,40 @@ end subroutine config_init
!> @brief deallocates the linked lists that store the content of the configuration files !> @brief deallocates the linked lists that store the content of the configuration files
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine config_deallocate(what) subroutine config_deallocate(what)
use IO, only: & use IO, only: &
IO_error IO_error
implicit none implicit none
character(len=*), intent(in) :: what character(len=*), intent(in) :: what
select case(trim(what)) select case(trim(what))
case('material.config/phase') case('material.config/phase')
deallocate(config_phase) deallocate(config_phase)
case('material.config/microstructure') case('material.config/microstructure')
deallocate(config_microstructure) deallocate(config_microstructure)
case('material.config/crystallite') case('material.config/crystallite')
deallocate(config_crystallite) deallocate(config_crystallite)
case('material.config/homogenization') case('material.config/homogenization')
deallocate(config_homogenization) deallocate(config_homogenization)
case('material.config/texture') case('material.config/texture')
deallocate(config_texture) deallocate(config_texture)
case('debug.config') case('debug.config')
call config_debug%free call config_debug%free
case('numerics.config') case('numerics.config')
call config_numerics%free call config_numerics%free
case default case default
call IO_error(0,ext_msg='config_deallocate') call IO_error(0,ext_msg='config_deallocate')
end select end select
end subroutine config_deallocate end subroutine config_deallocate
!##################################################################################################
! The folowing functions are part of the tPartitionedStringList object
!##################################################################################################
!--------------------------------------------------------------------------------------------------
!> @brief add element
!> @details Adds a string together with the start/end position of chunks in this string. The new
!! element is added at the end of the list. Empty strings are not added. All strings are converted
!! to lower case. The data is not stored in the new element but in the current.
!--------------------------------------------------------------------------------------------------
subroutine add(this,string)
use IO, only: &
IO_isBlank, &
IO_lc, &
IO_stringPos
implicit none
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: string
type(tPartitionedStringList), pointer :: new, temp
if (IO_isBlank(string)) return
allocate(new)
temp => this
do while (associated(temp%next))
temp => temp%next
enddo
temp%string%val = IO_lc (trim(string))
temp%string%pos = IO_stringPos(trim(string))
temp%next => new
end subroutine add
!--------------------------------------------------------------------------------------------------
!> @brief prints all elements
!> @details Strings are printed in order of insertion (FIFO)
!--------------------------------------------------------------------------------------------------
subroutine show(this)
implicit none
class(tPartitionedStringList), target, intent(in) :: this
type(tPartitionedStringList), pointer :: item
item => this
do while (associated(item%next))
write(6,'(a)') ' '//trim(item%string%val)
item => item%next
enddo
end subroutine show
!--------------------------------------------------------------------------------------------------
!> @brief empties list and frees associated memory
!> @details explicit interface to reset list. Triggers final statement (and following chain reaction)
!--------------------------------------------------------------------------------------------------
subroutine free(this)
implicit none
class(tPartitionedStringList), intent(inout) :: this
if(associated(this%next)) deallocate(this%next)
end subroutine free
!--------------------------------------------------------------------------------------------------
!> @brief empties list and frees associated memory
!> @details called when variable goes out of scope. Triggers chain reaction for list
!--------------------------------------------------------------------------------------------------
recursive subroutine finalize(this)
implicit none
type(tPartitionedStringList), intent(inout) :: this
if(associated(this%next)) deallocate(this%next)
end subroutine finalize
!--------------------------------------------------------------------------------------------------
!> @brief cleans entire array of linke lists
!> @details called when variable goes out of scope and deallocates the list at each array entry
!--------------------------------------------------------------------------------------------------
subroutine finalizeArray(this)
implicit none
integer :: i
type(tPartitionedStringList), intent(inout), dimension(:) :: this
type(tPartitionedStringList), pointer :: temp ! bug in Gfortran?
do i=1, size(this)
if (associated(this(i)%next)) then
temp => this(i)%next
!deallocate(this(i)) !internal compiler error: in gfc_build_final_call, at fortran/trans.c:975
deallocate(temp)
endif
enddo
end subroutine finalizeArray
!--------------------------------------------------------------------------------------------------
!> @brief reports wether a given key (string value at first position) exists in the list
!--------------------------------------------------------------------------------------------------
logical function keyExists(this,key)
use IO, only: &
IO_stringValue
implicit none
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
type(tPartitionedStringList), pointer :: item
keyExists = .false.
item => this
do while (associated(item%next) .and. .not. keyExists)
keyExists = trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)
item => item%next
enddo
end function keyExists
!--------------------------------------------------------------------------------------------------
!> @brief count number of key appearances
!> @details traverses list and counts each occurrence of specified key
!--------------------------------------------------------------------------------------------------
integer function countKeys(this,key)
use IO, only: &
IO_stringValue
implicit none
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
type(tPartitionedStringList), pointer :: item
countKeys = 0
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) &
countKeys = countKeys + 1
item => item%next
enddo
end function countKeys
!--------------------------------------------------------------------------------------------------
!> @brief gets float value of for a given key from a linked list
!> @details gets the last value if the key occurs more than once. If key is not found exits with
!! error unless default is given
!--------------------------------------------------------------------------------------------------
real(pReal) function getFloat(this,key,defaultVal)
use IO, only : &
IO_error, &
IO_stringValue, &
IO_FloatValue
implicit none
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
real(pReal), intent(in), optional :: defaultVal
type(tPartitionedStringList), pointer :: item
logical :: found
found = present(defaultVal)
if (found) getFloat = defaultVal
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
getFloat = IO_FloatValue(item%string%val,item%string%pos,2)
endif
item => item%next
enddo
if (.not. found) call IO_error(140,ext_msg=key)
end function getFloat
!--------------------------------------------------------------------------------------------------
!> @brief gets integer value of for a given key from a linked list
!> @details gets the last value if the key occurs more than once. If key is not found exits with
!! error unless default is given
!--------------------------------------------------------------------------------------------------
integer function getInt(this,key,defaultVal)
use IO, only: &
IO_error, &
IO_stringValue, &
IO_IntValue
implicit none
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
integer, intent(in), optional :: defaultVal
type(tPartitionedStringList), pointer :: item
logical :: found
found = present(defaultVal)
if (found) getInt = defaultVal
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
getInt = IO_IntValue(item%string%val,item%string%pos,2)
endif
item => item%next
enddo
if (.not. found) call IO_error(140,ext_msg=key)
end function getInt
!--------------------------------------------------------------------------------------------------
!> @brief gets string value of for a given key from a linked list
!> @details gets the last value if the key occurs more than once. If key is not found exits with
!! error unless default is given. If raw is true, the the complete string is returned, otherwise
!! the individual chunks are returned
!--------------------------------------------------------------------------------------------------
character(len=65536) function getString(this,key,defaultVal,raw)
use IO, only: &
IO_error, &
IO_stringValue
implicit none
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
character(len=*), intent(in), optional :: defaultVal
logical, intent(in), optional :: raw
type(tPartitionedStringList), pointer :: item
logical :: found, &
whole
if (present(raw)) then
whole = raw
else
whole = .false.
endif
found = present(defaultVal)
if (found) then
getString = trim(defaultVal)
!if (len_trim(getString) /= len_trim(defaultVal)) call IO_error(0,ext_msg='getString')
endif
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
if (whole) then
getString = trim(item%string%val(item%string%pos(4):)) ! raw string starting a second chunk
else
getString = IO_StringValue(item%string%val,item%string%pos,2)
endif
endif
item => item%next
enddo
if (.not. found) call IO_error(140,ext_msg=key)
end function getString
!--------------------------------------------------------------------------------------------------
!> @brief gets array of float values of for a given key from a linked list
!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all
!! values from the last occurrence. If key is not found exits with error unless default is given.
!--------------------------------------------------------------------------------------------------
function getFloats(this,key,defaultVal,requiredSize)
use IO, only: &
IO_error, &
IO_stringValue, &
IO_FloatValue
implicit none
real(pReal), dimension(:), allocatable :: getFloats
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
real(pReal), dimension(:), intent(in), optional :: defaultVal
integer, intent(in), optional :: requiredSize
type(tPartitionedStringList), pointer :: item
integer :: i
logical :: found, &
cumulative
cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')')
found = .false.
allocate(getFloats(0))
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (.not. cumulative) getFloats = [real(pReal)::]
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
do i = 2, item%string%pos(1)
getFloats = [getFloats,IO_FloatValue(item%string%val,item%string%pos,i)]
enddo
endif
item => item%next
enddo
if (.not. found) then
if (present(defaultVal)) then; getFloats = defaultVal; else; call IO_error(140,ext_msg=key); endif
endif
if (present(requiredSize)) then
if(requiredSize /= size(getFloats)) call IO_error(146,ext_msg=key)
endif
end function getFloats
!--------------------------------------------------------------------------------------------------
!> @brief gets array of integer values of for a given key from a linked list
!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all
!! values from the last occurrence. If key is not found exits with error unless default is given.
!--------------------------------------------------------------------------------------------------
function getInts(this,key,defaultVal,requiredSize)
use IO, only: &
IO_error, &
IO_stringValue, &
IO_IntValue
implicit none
integer, dimension(:), allocatable :: getInts
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
integer, dimension(:), intent(in), optional :: defaultVal
integer, intent(in), optional :: requiredSize
type(tPartitionedStringList), pointer :: item
integer :: i
logical :: found, &
cumulative
cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')')
found = .false.
allocate(getInts(0))
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (.not. cumulative) getInts = [integer::]
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
do i = 2, item%string%pos(1)
getInts = [getInts,IO_IntValue(item%string%val,item%string%pos,i)]
enddo
endif
item => item%next
enddo
if (.not. found) then
if (present(defaultVal)) then; getInts = defaultVal; else; call IO_error(140,ext_msg=key); endif
endif
if (present(requiredSize)) then
if(requiredSize /= size(getInts)) call IO_error(146,ext_msg=key)
endif
end function getInts
!--------------------------------------------------------------------------------------------------
!> @brief gets array of string values of for a given key from a linked list
!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all
!! values from the last occurrence. If key is not found exits with error unless default is given.
!! If raw is true, the the complete string is returned, otherwise the individual chunks are returned
!--------------------------------------------------------------------------------------------------
function getStrings(this,key,defaultVal,raw)
use IO, only: &
IO_error, &
IO_StringValue
implicit none
character(len=65536),dimension(:), allocatable :: getStrings
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
character(len=65536),dimension(:), intent(in), optional :: defaultVal
logical, intent(in), optional :: raw
type(tPartitionedStringList), pointer :: item
character(len=65536) :: str
integer :: i
logical :: found, &
whole, &
cumulative
cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')')
if (present(raw)) then
whole = raw
else
whole = .false.
endif
found = .false.
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (allocated(getStrings) .and. .not. cumulative) deallocate(getStrings)
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
notAllocated: if (.not. allocated(getStrings)) then
if (whole) then
str = item%string%val(item%string%pos(4):)
getStrings = [str]
else
str = IO_StringValue(item%string%val,item%string%pos,2)
allocate(getStrings(1),source=str)
do i=3,item%string%pos(1)
str = IO_StringValue(item%string%val,item%string%pos,i)
getStrings = [getStrings,str]
enddo
endif
else notAllocated
if (whole) then
str = item%string%val(item%string%pos(4):)
getStrings = [getStrings,str]
else
do i=2,item%string%pos(1)
str = IO_StringValue(item%string%val,item%string%pos,i)
getStrings = [getStrings,str]
enddo
endif
endif notAllocated
endif
item => item%next
enddo
if (.not. found) then
if (present(defaultVal)) then; getStrings = defaultVal; else; call IO_error(140,ext_msg=key); endif
endif
end function getStrings
end module config end module config

56
src/constitutive.f90
View File

@ -381,8 +381,6 @@ subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
S, Fi, ipc, ip, el) S, Fi, ipc, ip, el)
use prec, only: & use prec, only: &
pReal pReal
use math, only: &
math_mul33x33
use material, only: & use material, only: &
phasememberAt, & phasememberAt, &
phase_plasticity, & phase_plasticity, &
@ -439,7 +437,7 @@ subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
ho = material_homogenizationAt(el) ho = material_homogenizationAt(el)
tme = thermalMapping(ho)%p(ip,el) tme = thermalMapping(ho)%p(ip,el)
Mp = math_mul33x33(math_mul33x33(transpose(Fi),Fi),S) Mp = matmul(matmul(transpose(Fi),Fi),S)
plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el))) plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
@ -478,19 +476,11 @@ subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
end select plasticityType end select plasticityType
#if defined(__INTEL_COMPILER) || defined(__PGI) do i=1,3; do j=1,3
forall(i = 1_pInt:3_pInt, j = 1_pInt:3_pInt) dLp_dFi(i,j,1:3,1:3) = matmul(matmul(Fi,S),transpose(dLp_dMp(i,j,1:3,1:3))) + &
#else matmul(matmul(Fi,dLp_dMp(i,j,1:3,1:3)),S)
do concurrent(i = 1_pInt:3_pInt, j = 1_pInt:3_pInt) dLp_dS(i,j,1:3,1:3) = matmul(matmul(transpose(Fi),Fi),dLp_dMp(i,j,1:3,1:3)) ! ToDo: @PS: why not: dLp_dMp:(FiT Fi)
#endif enddo; enddo
dLp_dFi(i,j,1:3,1:3) = math_mul33x33(math_mul33x33(Fi,S),transpose(dLp_dMp(i,j,1:3,1:3))) + &
math_mul33x33(math_mul33x33(Fi,dLp_dMp(i,j,1:3,1:3)),S)
dLp_dS(i,j,1:3,1:3) = math_mul33x33(math_mul33x33(transpose(Fi),Fi),dLp_dMp(i,j,1:3,1:3)) ! ToDo: @PS: why not: dLp_dMp:(FiT Fi)
#if defined(__INTEL_COMPILER) || defined(__PGI)
end forall
#else
enddo
#endif
end subroutine constitutive_LpAndItsTangents end subroutine constitutive_LpAndItsTangents
@ -506,8 +496,7 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
use math, only: & use math, only: &
math_I3, & math_I3, &
math_inv33, & math_inv33, &
math_det33, & math_det33
math_mul33x33
use material, only: & use material, only: &
phasememberAt, & phasememberAt, &
phase_plasticity, & phase_plasticity, &
@ -591,11 +580,11 @@ subroutine constitutive_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
FiInv = math_inv33(Fi) FiInv = math_inv33(Fi)
detFi = math_det33(Fi) detFi = math_det33(Fi)
Li = math_mul33x33(math_mul33x33(Fi,Li),FiInv)*detFi !< push forward to intermediate configuration Li = matmul(matmul(Fi,Li),FiInv)*detFi !< push forward to intermediate configuration
temp_33 = math_mul33x33(FiInv,Li) temp_33 = matmul(FiInv,Li)
do i = 1_pInt,3_pInt; do j = 1_pInt,3_pInt do i = 1_pInt,3_pInt; do j = 1_pInt,3_pInt
dLi_dS(1:3,1:3,i,j) = math_mul33x33(math_mul33x33(Fi,dLi_dS(1:3,1:3,i,j)),FiInv)*detFi dLi_dS(1:3,1:3,i,j) = matmul(matmul(Fi,dLi_dS(1:3,1:3,i,j)),FiInv)*detFi
dLi_dFi(1:3,1:3,i,j) = dLi_dFi(1:3,1:3,i,j) + Li*FiInv(j,i) dLi_dFi(1:3,1:3,i,j) = dLi_dFi(1:3,1:3,i,j) + Li*FiInv(j,i)
dLi_dFi(1:3,i,1:3,j) = dLi_dFi(1:3,i,1:3,j) + math_I3*temp_33(j,i) + Li*FiInv(j,i) dLi_dFi(1:3,i,1:3,j) = dLi_dFi(1:3,i,1:3,j) + math_I3*temp_33(j,i) + Li*FiInv(j,i)
end do; end do end do; end do
@ -689,7 +678,6 @@ subroutine constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
use prec, only: & use prec, only: &
pReal pReal
use math, only : & use math, only : &
math_mul33x33, &
math_mul3333xx33, & math_mul3333xx33, &
math_66toSym3333, & math_66toSym3333, &
math_I3 math_I3
@ -733,14 +721,14 @@ subroutine constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
end select degradationType end select degradationType
enddo DegradationLoop enddo DegradationLoop
E = 0.5_pReal*(math_mul33x33(transpose(Fe),Fe)-math_I3) !< Green-Lagrange strain in unloaded configuration E = 0.5_pReal*(matmul(transpose(Fe),Fe)-math_I3) !< Green-Lagrange strain in unloaded configuration
S = math_mul3333xx33(C,math_mul33x33(math_mul33x33(transpose(Fi),E),Fi)) !< 2PK stress in lattice configuration in work conjugate with GL strain pulled back to lattice configuration S = math_mul3333xx33(C,matmul(matmul(transpose(Fi),E),Fi)) !< 2PK stress in lattice configuration in work conjugate with GL strain pulled back to lattice configuration
dS_dFe = 0.0_pReal dS_dFe = 0.0_pReal
forall (i=1_pInt:3_pInt, j=1_pInt:3_pInt) forall (i=1_pInt:3_pInt, j=1_pInt:3_pInt)
dS_dFe(i,j,1:3,1:3) = & dS_dFe(i,j,1:3,1:3) = &
math_mul33x33(Fe,math_mul33x33(math_mul33x33(Fi,C(i,j,1:3,1:3)),transpose(Fi))) !< dS_ij/dFe_kl = C_ijmn * Fi_lm * Fi_on * Fe_ko matmul(Fe,matmul(matmul(Fi,C(i,j,1:3,1:3)),transpose(Fi))) !< dS_ij/dFe_kl = C_ijmn * Fi_lm * Fi_on * Fe_ko
dS_dFi(i,j,1:3,1:3) = 2.0_pReal*math_mul33x33(math_mul33x33(E,Fi),C(i,j,1:3,1:3)) !< dS_ij/dFi_kl = C_ijln * E_km * Fe_mn dS_dFi(i,j,1:3,1:3) = 2.0_pReal*matmul(matmul(E,Fi),C(i,j,1:3,1:3)) !< dS_ij/dFi_kl = C_ijln * E_km * Fe_mn
end forall end forall
end subroutine constitutive_hooke_SandItsTangents end subroutine constitutive_hooke_SandItsTangents
@ -756,9 +744,6 @@ subroutine constitutive_collectDotState(S, FeArray, Fi, FpArray, subdt, ipc, ip,
debug_level, & debug_level, &
debug_constitutive, & debug_constitutive, &
debug_levelBasic debug_levelBasic
use math, only: &
math_mul33x33, &
math_mul33x33
use mesh, only: & use mesh, only: &
theMesh theMesh
use material, only: & use material, only: &
@ -829,7 +814,7 @@ subroutine constitutive_collectDotState(S, FeArray, Fi, FpArray, subdt, ipc, ip,
ho = material_homogenizationAt(el) ho = material_homogenizationAt(el)
tme = thermalMapping(ho)%p(ip,el) tme = thermalMapping(ho)%p(ip,el)
Mp = math_mul33x33(math_mul33x33(transpose(Fi),Fi),S) Mp = matmul(matmul(transpose(Fi),Fi),S)
plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el))) plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
@ -877,7 +862,8 @@ subroutine constitutive_collectDotState(S, FeArray, Fi, FpArray, subdt, ipc, ip,
call source_damage_anisoDuctile_dotState ( ipc, ip, el) call source_damage_anisoDuctile_dotState ( ipc, ip, el)
case (SOURCE_thermal_externalheat_ID) sourceType case (SOURCE_thermal_externalheat_ID) sourceType
call source_thermal_externalheat_dotState( ipc, ip, el) of = phasememberAt(ipc,ip,el)
call source_thermal_externalheat_dotState(material_phase(ipc,ip,el),of)
end select sourceType end select sourceType
@ -896,8 +882,6 @@ subroutine constitutive_collectDeltaState(S, Fe, Fi, ipc, ip, el)
debug_level, & debug_level, &
debug_constitutive, & debug_constitutive, &
debug_levelBasic debug_levelBasic
use math, only: &
math_mul33x33
use material, only: & use material, only: &
phasememberAt, & phasememberAt, &
phase_plasticityInstance, & phase_plasticityInstance, &
@ -930,7 +914,7 @@ subroutine constitutive_collectDeltaState(S, Fe, Fi, ipc, ip, el)
i, & i, &
instance, of instance, of
Mp = math_mul33x33(math_mul33x33(transpose(Fi),Fi),S) Mp = matmul(matmul(transpose(Fi),Fi),S)
plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el))) plasticityType: select case (phase_plasticity(material_phase(ipc,ip,el)))
@ -965,8 +949,6 @@ end subroutine constitutive_collectDeltaState
function constitutive_postResults(S, Fi, ipc, ip, el) function constitutive_postResults(S, Fi, ipc, ip, el)
use prec, only: & use prec, only: &
pReal pReal
use math, only: &
math_mul33x33
use material, only: & use material, only: &
phasememberAt, & phasememberAt, &
phase_plasticityInstance, & phase_plasticityInstance, &
@ -1034,7 +1016,7 @@ function constitutive_postResults(S, Fi, ipc, ip, el)
constitutive_postResults = 0.0_pReal constitutive_postResults = 0.0_pReal
Mp = math_mul33x33(math_mul33x33(transpose(Fi),Fi),S) Mp = matmul(matmul(transpose(Fi),Fi),S)
ho = material_homogenizationAt(el) ho = material_homogenizationAt(el)
tme = thermalMapping(ho)%p(ip,el) tme = thermalMapping(ho)%p(ip,el)

2466
src/crystallite.f90
View File

File diff suppressed because it is too large Load Diff

46
src/future.f90 Normal file
View File

@ -0,0 +1,46 @@
!--------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief New fortran functions for compiler versions that do not support them
!--------------------------------------------------------------------------------------------------
module future
public
contains
#if defined(__GFORTRAN__) || __INTEL_COMPILER < 1800
!--------------------------------------------------------------------------------------------------
!> @brief substitute for the findloc intrinsic (only for integer, dimension(:) at the moment)
!--------------------------------------------------------------------------------------------------
function findloc(a,v)
integer, intent(in), dimension(:) :: a
integer, intent(in) :: v
integer :: i,j
integer, allocatable, dimension(:) :: findloc
allocate(findloc(count(a==v)))
j = 1
do i = 1, size(a)
if (a(i)==v) then
findloc(j) = i
j = j + 1
endif
enddo
end function findloc
#endif
#if defined(__PGI)
!--------------------------------------------------------------------------------------------------
!> @brief substitute for the norm2 intrinsic (only for real,dimension(3) at the moment)
!--------------------------------------------------------------------------------------------------
real(pReal) pure function norm2(v)
use prec, only: &
pReal
implicit none
real(pReal), intent(in), dimension(3) :: v
norm2 = sqrt(sum(v**2))
end function norm2
#endif
end module future

9
src/grid_damage_spectral.f90
View File

@ -79,7 +79,8 @@ subroutine grid_damage_spectral_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! set default and user defined options for PETSc ! set default and user defined options for PETSc
call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-damage_snes_type ngmres',ierr) call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-damage_snes_type newtonls -damage_snes_mf &
&-damage_snes_ksp_ew -damage_ksp_type fgmres',ierr)
CHKERRQ(ierr) CHKERRQ(ierr)
call PETScOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_options),ierr) call PETScOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_options),ierr)
CHKERRQ(ierr) CHKERRQ(ierr)
@ -198,7 +199,7 @@ function grid_damage_spectral_solution(timeinc,timeinc_old,loadCaseTime) result(
call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr) call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr)
call MPI_Allreduce(MPI_IN_PLACE,solnNorm,1,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr) call MPI_Allreduce(MPI_IN_PLACE,solnNorm,1,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr)
damage_stagInc = damage_current damage_stagInc = damage_current
solution%stagConverged = stagNorm < min(err_damage_tolAbs, err_damage_tolRel*solnNorm) solution%stagConverged = stagNorm < max(err_damage_tolAbs, err_damage_tolRel*solnNorm)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! updating damage state ! updating damage state
@ -285,8 +286,6 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
use mesh, only: & use mesh, only: &
grid, & grid, &
grid3 grid3
use math, only: &
math_mul33x3
use spectral_utilities, only: & use spectral_utilities, only: &
scalarField_real, & scalarField_real, &
vectorField_real, & vectorField_real, &
@ -327,7 +326,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
cell = 0 cell = 0
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1) do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
cell = cell + 1 cell = cell + 1
vectorField_real(1:3,i,j,k) = math_mul33x3(damage_nonlocal_getDiffusion33(1,cell) - D_ref, & vectorField_real(1:3,i,j,k) = matmul(damage_nonlocal_getDiffusion33(1,cell) - D_ref, &
vectorField_real(1:3,i,j,k)) vectorField_real(1:3,i,j,k))
enddo; enddo; enddo enddo; enddo; enddo
call utilities_FFTvectorForward call utilities_FFTvectorForward

19
src/grid_mech_FEM.f90
View File

@ -153,7 +153,7 @@ subroutine grid_mech_FEM_init
[grid(1)],[grid(2)],localK, & [grid(1)],[grid(2)],localK, &
mech_grid,ierr) mech_grid,ierr)
CHKERRQ(ierr) CHKERRQ(ierr)
call DMDASetUniformCoordinates(mech_grid,0.0,geomSize(1),0.0,geomSize(2),0.0,geomSize(3),ierr) call DMDASetUniformCoordinates(mech_grid,0.0_pReal,geomSize(1),0.0_pReal,geomSize(2),0.0_pReal,geomSize(3),ierr)
CHKERRQ(ierr) CHKERRQ(ierr)
call SNESSetDM(mech_snes,mech_grid,ierr); CHKERRQ(ierr) call SNESSetDM(mech_snes,mech_grid,ierr); CHKERRQ(ierr)
call DMsetFromOptions(mech_grid,ierr); CHKERRQ(ierr) call DMsetFromOptions(mech_grid,ierr); CHKERRQ(ierr)
@ -172,9 +172,9 @@ subroutine grid_mech_FEM_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! init fields ! init fields
call VecSet(solution_current,0.0,ierr);CHKERRQ(ierr) call VecSet(solution_current,0.0_pReal,ierr);CHKERRQ(ierr)
call VecSet(solution_lastInc,0.0,ierr);CHKERRQ(ierr) call VecSet(solution_lastInc,0.0_pReal,ierr);CHKERRQ(ierr)
call VecSet(solution_rate ,0.0,ierr);CHKERRQ(ierr) call VecSet(solution_rate ,0.0_pReal,ierr);CHKERRQ(ierr)
call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr) call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr)
call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr) call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr)
@ -316,7 +316,6 @@ end function grid_mech_FEM_solution
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine grid_mech_FEM_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation_BC,stress_BC,rotation_BC) subroutine grid_mech_FEM_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation_BC,stress_BC,rotation_BC)
use math, only: & use math, only: &
math_mul33x33 ,&
math_rotate_backward33 math_rotate_backward33
use numerics, only: & use numerics, only: &
worldrank worldrank
@ -402,7 +401,7 @@ subroutine grid_mech_FEM_forward(guess,timeinc,timeinc_old,loadCaseTime,deformat
! calculate rate for aim ! calculate rate for aim
if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F
F_aimDot = & F_aimDot = &
F_aimDot + deformation_BC%maskFloat * math_mul33x33(deformation_BC%values, F_aim_lastInc) F_aimDot + deformation_BC%maskFloat * matmul(deformation_BC%values, F_aim_lastInc)
elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed
F_aimDot = & F_aimDot = &
F_aimDot + deformation_BC%maskFloat * deformation_BC%values F_aimDot + deformation_BC%maskFloat * deformation_BC%values
@ -413,11 +412,11 @@ subroutine grid_mech_FEM_forward(guess,timeinc,timeinc_old,loadCaseTime,deformat
if (guess) then if (guess) then
call VecWAXPY(solution_rate,-1.0,solution_lastInc,solution_current,ierr) call VecWAXPY(solution_rate,-1.0_pReal,solution_lastInc,solution_current,ierr)
CHKERRQ(ierr) CHKERRQ(ierr)
call VecScale(solution_rate,1.0/timeinc_old,ierr); CHKERRQ(ierr) call VecScale(solution_rate,1.0_pReal/timeinc_old,ierr); CHKERRQ(ierr)
else else
call VecSet(solution_rate,0.0,ierr); CHKERRQ(ierr) call VecSet(solution_rate,0.0_pReal,ierr); CHKERRQ(ierr)
endif endif
call VecCopy(solution_current,solution_lastInc,ierr); CHKERRQ(ierr) call VecCopy(solution_current,solution_lastInc,ierr); CHKERRQ(ierr)
@ -591,7 +590,7 @@ subroutine formResidual(da_local,x_local,f_local,dummy,ierr)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! constructing residual ! constructing residual
call VecSet(f_local,0.0,ierr);CHKERRQ(ierr) call VecSet(f_local,0.0_pReal,ierr);CHKERRQ(ierr)
call DMDAVecGetArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr) call DMDAVecGetArrayF90(da_local,f_local,f_scal,ierr);CHKERRQ(ierr)
call DMDAVecGetArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr) call DMDAVecGetArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)
ele = 0 ele = 0

3
src/grid_mech_spectral_basic.f90
View File

@ -285,7 +285,6 @@ end function grid_mech_spectral_basic_solution
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine grid_mech_spectral_basic_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation_BC,stress_BC,rotation_BC) subroutine grid_mech_spectral_basic_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation_BC,stress_BC,rotation_BC)
use math, only: & use math, only: &
math_mul33x33 ,&
math_rotate_backward33 math_rotate_backward33
use numerics, only: & use numerics, only: &
worldrank worldrank
@ -370,7 +369,7 @@ subroutine grid_mech_spectral_basic_forward(guess,timeinc,timeinc_old,loadCaseTi
! calculate rate for aim ! calculate rate for aim
if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F
F_aimDot = & F_aimDot = &
F_aimDot + deformation_BC%maskFloat * math_mul33x33(deformation_BC%values, F_aim_lastInc) F_aimDot + deformation_BC%maskFloat * matmul(deformation_BC%values, F_aim_lastInc)
elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed
F_aimDot = & F_aimDot = &
F_aimDot + deformation_BC%maskFloat * deformation_BC%values F_aimDot + deformation_BC%maskFloat * deformation_BC%values

14
src/grid_mech_spectral_polarisation.f90
View File

@ -308,7 +308,6 @@ end function grid_mech_spectral_polarisation_solution
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine grid_mech_spectral_polarisation_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation_BC,stress_BC,rotation_BC) subroutine grid_mech_spectral_polarisation_forward(guess,timeinc,timeinc_old,loadCaseTime,deformation_BC,stress_BC,rotation_BC)
use math, only: & use math, only: &
math_mul33x33, &
math_mul3333xx33, & math_mul3333xx33, &
math_rotate_backward33 math_rotate_backward33
use numerics, only: & use numerics, only: &
@ -402,7 +401,7 @@ subroutine grid_mech_spectral_polarisation_forward(guess,timeinc,timeinc_old,loa
! calculate rate for aim ! calculate rate for aim
if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F
F_aimDot = & F_aimDot = &
F_aimDot + deformation_BC%maskFloat * math_mul33x33(deformation_BC%values, F_aim_lastInc) F_aimDot + deformation_BC%maskFloat * matmul(deformation_BC%values, F_aim_lastInc)
elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed
F_aimDot = & F_aimDot = &
F_aimDot + deformation_BC%maskFloat * deformation_BC%values F_aimDot + deformation_BC%maskFloat * deformation_BC%values
@ -435,9 +434,9 @@ subroutine grid_mech_spectral_polarisation_forward(guess,timeinc,timeinc_old,loa
else else
do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1) do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1)
F_lambda33 = reshape(F_tau(1:9,i,j,k)-F(1:9,i,j,k),[3,3]) F_lambda33 = reshape(F_tau(1:9,i,j,k)-F(1:9,i,j,k),[3,3])
F_lambda33 = math_mul3333xx33(S_scale,math_mul33x33(F_lambda33, & F_lambda33 = math_mul3333xx33(S_scale,matmul(F_lambda33, &
math_mul3333xx33(C_scale,& math_mul3333xx33(C_scale,&
math_mul33x33(transpose(F_lambda33),& matmul(transpose(F_lambda33),&
F_lambda33)-math_I3))*0.5_pReal)& F_lambda33)-math_I3))*0.5_pReal)&
+ math_I3 + math_I3
F_tau(1:9,i,j,k) = reshape(F_lambda33,[9])+F(1:9,i,j,k) F_tau(1:9,i,j,k) = reshape(F_lambda33,[9])+F(1:9,i,j,k)
@ -528,8 +527,7 @@ subroutine formResidual(in, FandF_tau, &
math_rotate_forward33, & math_rotate_forward33, &
math_rotate_backward33, & math_rotate_backward33, &
math_mul3333xx33, & math_mul3333xx33, &
math_invSym3333, & math_invSym3333
math_mul33x33
use debug, only: & use debug, only: &
debug_level, & debug_level, &
debug_spectral, & debug_spectral, &
@ -605,7 +603,7 @@ subroutine formResidual(in, FandF_tau, &
do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1) do k = 1, grid3; do j = 1, grid(2); do i = 1, grid(1)
tensorField_real(1:3,1:3,i,j,k) = & tensorField_real(1:3,1:3,i,j,k) = &
polarBeta*math_mul3333xx33(C_scale,F(1:3,1:3,i,j,k) - math_I3) -& polarBeta*math_mul3333xx33(C_scale,F(1:3,1:3,i,j,k) - math_I3) -&
polarAlpha*math_mul33x33(F(1:3,1:3,i,j,k), & polarAlpha*matmul(F(1:3,1:3,i,j,k), &
math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3)) math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))
enddo; enddo; enddo enddo; enddo; enddo
@ -644,7 +642,7 @@ subroutine formResidual(in, FandF_tau, &
e = e + 1 e = e + 1
residual_F(1:3,1:3,i,j,k) = & residual_F(1:3,1:3,i,j,k) = &
math_mul3333xx33(math_invSym3333(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,e) + C_scale), & math_mul3333xx33(math_invSym3333(materialpoint_dPdF(1:3,1:3,1:3,1:3,1,e) + C_scale), &
residual_F(1:3,1:3,i,j,k) - math_mul33x33(F(1:3,1:3,i,j,k), & residual_F(1:3,1:3,i,j,k) - matmul(F(1:3,1:3,i,j,k), &
math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))) & math_mul3333xx33(C_scale,F_tau(1:3,1:3,i,j,k) - F(1:3,1:3,i,j,k) - math_I3))) &
+ residual_F_tau(1:3,1:3,i,j,k) + residual_F_tau(1:3,1:3,i,j,k)
enddo; enddo; enddo enddo; enddo; enddo

6
src/grid_thermal_spectral.f90
View File

@ -202,7 +202,7 @@ function grid_thermal_spectral_solution(timeinc,timeinc_old,loadCaseTime) result
call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr) call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr)
call MPI_Allreduce(MPI_IN_PLACE,solnNorm,1,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr) call MPI_Allreduce(MPI_IN_PLACE,solnNorm,1,MPI_DOUBLE,MPI_MAX,PETSC_COMM_WORLD,ierr)
temperature_stagInc = temperature_current temperature_stagInc = temperature_current
solution%stagConverged = stagNorm < min(err_thermal_tolAbs, err_thermal_tolRel*solnNorm) solution%stagConverged = stagNorm < max(err_thermal_tolAbs, err_thermal_tolRel*solnNorm)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! updating thermal state ! updating thermal state
@ -295,8 +295,6 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
use mesh, only: & use mesh, only: &
grid, & grid, &
grid3 grid3
use math, only: &
math_mul33x3
use spectral_utilities, only: & use spectral_utilities, only: &
scalarField_real, & scalarField_real, &
vectorField_real, & vectorField_real, &
@ -338,7 +336,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
cell = 0 cell = 0
do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1) do k = 1, grid3; do j = 1, grid(2); do i = 1,grid(1)
cell = cell + 1 cell = cell + 1
vectorField_real(1:3,i,j,k) = math_mul33x3(thermal_conduction_getConductivity33(1,cell) - D_ref, & vectorField_real(1:3,i,j,k) = matmul(thermal_conduction_getConductivity33(1,cell) - D_ref, &
vectorField_real(1:3,i,j,k)) vectorField_real(1:3,i,j,k))
enddo; enddo; enddo enddo; enddo; enddo
call utilities_FFTvectorForward call utilities_FFTvectorForward

9
src/homogenization_RGC.f90
View File

@ -932,8 +932,7 @@ function homogenization_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function surfaceCorrection(avgF,instance,of) function surfaceCorrection(avgF,instance,of)
use math, only: & use math, only: &
math_invert33, & math_invert33
math_mul33x33
implicit none implicit none
real(pReal), dimension(3) :: surfaceCorrection real(pReal), dimension(3) :: surfaceCorrection
@ -947,7 +946,7 @@ function homogenization_RGC_updateState(P,F,F0,avgF,dt,dPdF,ip,el)
integer(pInt) :: i,j,iBase integer(pInt) :: i,j,iBase
logical :: error logical :: error
call math_invert33(math_mul33x33(transpose(avgF),avgF),invC,detF,error) call math_invert33(matmul(transpose(avgF),avgF),invC,detF,error)
surfaceCorrection = 0.0_pReal surfaceCorrection = 0.0_pReal
do iBase = 1_pInt,3_pInt do iBase = 1_pInt,3_pInt
@ -1139,8 +1138,6 @@ end function relaxationVector
!> @brief identify the normal of an interface !> @brief identify the normal of an interface
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function interfaceNormal(intFace,instance,of) pure function interfaceNormal(intFace,instance,of)
use math, only: &
math_mul33x3
implicit none implicit none
real(pReal), dimension (3) :: interfaceNormal real(pReal), dimension (3) :: interfaceNormal
@ -1156,7 +1153,7 @@ pure function interfaceNormal(intFace,instance,of)
nPos = abs(intFace(1)) ! identify the position of the interface in global state array nPos = abs(intFace(1)) ! identify the position of the interface in global state array
interfaceNormal(nPos) = real(intFace(1)/abs(intFace(1)),pReal) ! get the normal vector w.r.t. cluster axis interfaceNormal(nPos) = real(intFace(1)/abs(intFace(1)),pReal) ! get the normal vector w.r.t. cluster axis
interfaceNormal = math_mul33x3(dependentState(instance)%orientation(1:3,1:3,of),interfaceNormal) ! map the normal vector into sample coordinate system (basis) interfaceNormal = matmul(dependentState(instance)%orientation(1:3,1:3,of),interfaceNormal) ! map the normal vector into sample coordinate system (basis)
end function interfaceNormal end function interfaceNormal

18
src/lattice.f90
View File

@ -9,6 +9,7 @@
module lattice module lattice
use prec, only: & use prec, only: &
pReal pReal
use future
implicit none implicit none
private private
@ -655,7 +656,6 @@ subroutine lattice_initializeStructure(myPhase,CoverA)
use prec, only: & use prec, only: &
tol_math_check tol_math_check
use math, only: & use math, only: &
math_mul33x33, &
math_sym3333to66, & math_sym3333to66, &
math_Voigt66to3333, & math_Voigt66to3333, &
math_cross math_cross
@ -1007,7 +1007,7 @@ function lattice_characteristicShear_Twin(Ntwin,structure,CoverA) result(charact
implicit none implicit none
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
character(len=3), intent(in) :: structure !< lattice structure character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio real(pReal), intent(in) :: cOverA !< c/a ratio
real(pReal), dimension(sum(Ntwin)) :: characteristicShear real(pReal), dimension(sum(Ntwin)) :: characteristicShear
@ -1141,8 +1141,7 @@ function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
math_axisAngleToR, & math_axisAngleToR, &
math_sym3333to66, & math_sym3333to66, &
math_66toSym3333, & math_66toSym3333, &
math_rotate_forward3333, & math_rotate_forward3333
math_mul33x33
implicit none implicit none
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
@ -1210,7 +1209,6 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
INRAD, & INRAD, &
math_outer, & math_outer, &
math_cross, & math_cross, &
math_mul33x3, &
math_axisAngleToR math_axisAngleToR
implicit none implicit none
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
@ -1232,7 +1230,7 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
do i = 1,sum(Nslip) do i = 1,sum(Nslip)
direction = coordinateSystem(1:3,1,i) direction = coordinateSystem(1:3,1,i)
normal = coordinateSystem(1:3,2,i) normal = coordinateSystem(1:3,2,i)
np = math_mul33x3(math_axisAngleToR(direction,60.0_pReal*INRAD), normal) np = matmul(math_axisAngleToR(direction,60.0_pReal*INRAD), normal)
if (size(nonSchmidCoefficients)>0) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) & if (size(nonSchmidCoefficients)>0) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
+ nonSchmidCoefficients(1) * math_outer(direction, np) + nonSchmidCoefficients(1) * math_outer(direction, np)
if (size(nonSchmidCoefficients)>1) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) & if (size(nonSchmidCoefficients)>1) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
@ -2401,8 +2399,6 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
use math, only: & use math, only: &
math_cross, & math_cross, &
math_outer, & math_outer, &
math_mul33x33, &
math_mul33x3, &
math_axisAngleToR, & math_axisAngleToR, &
INRAD, & INRAD, &
MATH_I3 MATH_I3
@ -2508,8 +2504,8 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
U = (a_bcc/a_fcc)*math_outer(x,x) & U = (a_bcc/a_fcc)*math_outer(x,x) &
+ (a_bcc/a_fcc)*math_outer(y,y) * sqrt(2.0_pReal) & + (a_bcc/a_fcc)*math_outer(y,y) * sqrt(2.0_pReal) &
+ (a_bcc/a_fcc)*math_outer(z,z) * sqrt(2.0_pReal) + (a_bcc/a_fcc)*math_outer(z,z) * sqrt(2.0_pReal)
Q(1:3,1:3,i) = math_mul33x33(R,B) Q(1:3,1:3,i) = matmul(R,B)
S(1:3,1:3,i) = math_mul33x33(R,U) - MATH_I3 S(1:3,1:3,i) = matmul(R,U) - MATH_I3
enddo enddo
elseif (cOverA > 0.0_pReal .and. dEq0(a_bcc)) then ! fcc -> hex transformation elseif (cOverA > 0.0_pReal .and. dEq0(a_bcc)) then ! fcc -> hex transformation
ss = MATH_I3 ss = MATH_I3
@ -2525,7 +2521,7 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
Q(1:3,1,i) = x Q(1:3,1,i) = x
Q(1:3,2,i) = y Q(1:3,2,i) = y
Q(1:3,3,i) = z Q(1:3,3,i) = z
S(1:3,1:3,i) = math_mul33x33(Q(1:3,1:3,i), math_mul33x33(math_mul33x33(sd,ss), transpose(Q(1:3,1:3,i)))) - MATH_I3 ! ToDo: This is of interest for the Schmid matrix only S(1:3,1:3,i) = matmul(Q(1:3,1:3,i), matmul(matmul(sd,ss), transpose(Q(1:3,1:3,i)))) - MATH_I3 ! ToDo: This is of interest for the Schmid matrix only
enddo enddo
else else
call IO_error(0) !ToDo: define error call IO_error(0) !ToDo: define error

513
src/list.f90 Normal file
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@ -0,0 +1,513 @@
!-------------------------------------------------------------------------------------------------
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief linked list
!--------------------------------------------------------------------------------------------------
module list
use prec, only: &
pReal
implicit none
private
type, private :: tPartitionedString
character(len=:), allocatable :: val
integer, dimension(:), allocatable :: pos
end type tPartitionedString
type, public :: tPartitionedStringList
type(tPartitionedString) :: string
type(tPartitionedStringList), pointer :: next => null()
contains
procedure :: add => add
procedure :: show => show
procedure :: free => free
! currently, a finalize is needed for all shapes of tPartitionedStringList.
! with Fortran 2015, we can define one recursive elemental function
! https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/543326
final :: finalize, &
finalizeArray
procedure :: keyExists => keyExists
procedure :: countKeys => countKeys
procedure :: getFloat => getFloat
procedure :: getInt => getInt
procedure :: getString => getString
procedure :: getFloats => getFloats
procedure :: getInts => getInts
procedure :: getStrings => getStrings
end type tPartitionedStringList
private :: &
add, &
show, &
free, &
finalize, &
finalizeArray, &
keyExists, &
countKeys, &
getFloat, &
getInt, &
getString, &
getFloats, &
getInts, &
getStrings
contains
!--------------------------------------------------------------------------------------------------
!> @brief add element
!> @details Adds a string together with the start/end position of chunks in this string. The new
!! element is added at the end of the list. Empty strings are not added. All strings are converted
!! to lower case. The data is not stored in the new element but in the current.
!--------------------------------------------------------------------------------------------------
subroutine add(this,string)
use IO, only: &
IO_isBlank, &
IO_lc, &
IO_stringPos
implicit none
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: string
type(tPartitionedStringList), pointer :: new, temp
if (IO_isBlank(string)) return
allocate(new)
temp => this
do while (associated(temp%next))
temp => temp%next
enddo
temp%string%val = IO_lc (trim(string))
temp%string%pos = IO_stringPos(trim(string))
temp%next => new
end subroutine add
!--------------------------------------------------------------------------------------------------
!> @brief prints all elements
!> @details Strings are printed in order of insertion (FIFO)
!--------------------------------------------------------------------------------------------------
subroutine show(this)
implicit none
class(tPartitionedStringList), target, intent(in) :: this
type(tPartitionedStringList), pointer :: item
item => this
do while (associated(item%next))
write(6,'(a)') ' '//trim(item%string%val)
item => item%next
enddo
end subroutine show
!--------------------------------------------------------------------------------------------------
!> @brief empties list and frees associated memory
!> @details explicit interface to reset list. Triggers final statement (and following chain reaction)
!--------------------------------------------------------------------------------------------------
subroutine free(this)
implicit none
class(tPartitionedStringList), intent(inout) :: this
if(associated(this%next)) deallocate(this%next)
end subroutine free
!--------------------------------------------------------------------------------------------------
!> @brief empties list and frees associated memory
!> @details called when variable goes out of scope. Triggers chain reaction for list
!--------------------------------------------------------------------------------------------------
recursive subroutine finalize(this)
implicit none
type(tPartitionedStringList), intent(inout) :: this
if(associated(this%next)) deallocate(this%next)
end subroutine finalize
!--------------------------------------------------------------------------------------------------
!> @brief cleans entire array of linke lists
!> @details called when variable goes out of scope and deallocates the list at each array entry
!--------------------------------------------------------------------------------------------------
subroutine finalizeArray(this)
implicit none
integer :: i
type(tPartitionedStringList), intent(inout), dimension(:) :: this
type(tPartitionedStringList), pointer :: temp ! bug in Gfortran?
do i=1, size(this)
if (associated(this(i)%next)) then
temp => this(i)%next
!deallocate(this(i)) !internal compiler error: in gfc_build_final_call, at fortran/trans.c:975
deallocate(temp)
endif
enddo
end subroutine finalizeArray
!--------------------------------------------------------------------------------------------------
!> @brief reports wether a given key (string value at first position) exists in the list
!--------------------------------------------------------------------------------------------------
logical function keyExists(this,key)
use IO, only: &
IO_stringValue
implicit none
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
type(tPartitionedStringList), pointer :: item
keyExists = .false.
item => this
do while (associated(item%next) .and. .not. keyExists)
keyExists = trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)
item => item%next
enddo
end function keyExists
!--------------------------------------------------------------------------------------------------
!> @brief count number of key appearances
!> @details traverses list and counts each occurrence of specified key
!--------------------------------------------------------------------------------------------------
integer function countKeys(this,key)
use IO, only: &
IO_stringValue
implicit none
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
type(tPartitionedStringList), pointer :: item
countKeys = 0
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) &
countKeys = countKeys + 1
item => item%next
enddo
end function countKeys
!--------------------------------------------------------------------------------------------------
!> @brief gets float value of for a given key from a linked list
!> @details gets the last value if the key occurs more than once. If key is not found exits with
!! error unless default is given
!--------------------------------------------------------------------------------------------------
real(pReal) function getFloat(this,key,defaultVal)
use IO, only : &
IO_error, &
IO_stringValue, &
IO_FloatValue
implicit none
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
real(pReal), intent(in), optional :: defaultVal
type(tPartitionedStringList), pointer :: item
logical :: found
getFloat = huge(1.0) ! suppress warning about unitialized value
found = present(defaultVal)
if (found) getFloat = defaultVal
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
getFloat = IO_FloatValue(item%string%val,item%string%pos,2)
endif
item => item%next
enddo
if (.not. found) call IO_error(140,ext_msg=key)
end function getFloat
!--------------------------------------------------------------------------------------------------
!> @brief gets integer value of for a given key from a linked list
!> @details gets the last value if the key occurs more than once. If key is not found exits with
!! error unless default is given
!--------------------------------------------------------------------------------------------------
integer function getInt(this,key,defaultVal)
use IO, only: &
IO_error, &
IO_stringValue, &
IO_IntValue
implicit none
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
integer, intent(in), optional :: defaultVal
type(tPartitionedStringList), pointer :: item
logical :: found
getInt = huge(1) ! suppress warning about unitialized value
found = present(defaultVal)
if (found) getInt = defaultVal
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
getInt = IO_IntValue(item%string%val,item%string%pos,2)
endif
item => item%next
enddo
if (.not. found) call IO_error(140,ext_msg=key)
end function getInt
!--------------------------------------------------------------------------------------------------
!> @brief gets string value of for a given key from a linked list
!> @details gets the last value if the key occurs more than once. If key is not found exits with
!! error unless default is given. If raw is true, the the complete string is returned, otherwise
!! the individual chunks are returned
!--------------------------------------------------------------------------------------------------
character(len=65536) function getString(this,key,defaultVal,raw)
use IO, only: &
IO_error, &
IO_stringValue
implicit none
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
character(len=*), intent(in), optional :: defaultVal
logical, intent(in), optional :: raw
type(tPartitionedStringList), pointer :: item
logical :: found, &
whole
if (present(raw)) then
whole = raw
else
whole = .false.
endif
found = present(defaultVal)
if (found) then
if (len_trim(defaultVal) > len(getString)) call IO_error(0,ext_msg='getString')
getString = trim(defaultVal)
endif
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
if (whole) then
getString = trim(item%string%val(item%string%pos(4):)) ! raw string starting a second chunk
else
getString = IO_StringValue(item%string%val,item%string%pos,2)
endif
endif
item => item%next
enddo
if (.not. found) call IO_error(140,ext_msg=key)
end function getString
!--------------------------------------------------------------------------------------------------
!> @brief gets array of float values of for a given key from a linked list
!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all
!! values from the last occurrence. If key is not found exits with error unless default is given.
!--------------------------------------------------------------------------------------------------
function getFloats(this,key,defaultVal,requiredSize)
use IO, only: &
IO_error, &
IO_stringValue, &
IO_FloatValue
implicit none
real(pReal), dimension(:), allocatable :: getFloats
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
real(pReal), dimension(:), intent(in), optional :: defaultVal
integer, intent(in), optional :: requiredSize
type(tPartitionedStringList), pointer :: item
integer :: i
logical :: found, &
cumulative
cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')')
found = .false.
allocate(getFloats(0))
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (.not. cumulative) getFloats = [real(pReal)::]
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
do i = 2, item%string%pos(1)
getFloats = [getFloats,IO_FloatValue(item%string%val,item%string%pos,i)]
enddo
endif
item => item%next
enddo
if (.not. found) then
if (present(defaultVal)) then; getFloats = defaultVal; else; call IO_error(140,ext_msg=key); endif
endif
if (present(requiredSize)) then
if(requiredSize /= size(getFloats)) call IO_error(146,ext_msg=key)
endif
end function getFloats
!--------------------------------------------------------------------------------------------------
!> @brief gets array of integer values of for a given key from a linked list
!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all
!! values from the last occurrence. If key is not found exits with error unless default is given.
!--------------------------------------------------------------------------------------------------
function getInts(this,key,defaultVal,requiredSize)
use IO, only: &
IO_error, &
IO_stringValue, &
IO_IntValue
implicit none
integer, dimension(:), allocatable :: getInts
class(tPartitionedStringList), target, intent(in) :: this
character(len=*), intent(in) :: key
integer, dimension(:), intent(in), optional :: defaultVal
integer, intent(in), optional :: requiredSize
type(tPartitionedStringList), pointer :: item
integer :: i
logical :: found, &
cumulative
cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')')
found = .false.
allocate(getInts(0))
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (.not. cumulative) getInts = [integer::]
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
do i = 2, item%string%pos(1)
getInts = [getInts,IO_IntValue(item%string%val,item%string%pos,i)]
enddo
endif
item => item%next
enddo
if (.not. found) then
if (present(defaultVal)) then; getInts = defaultVal; else; call IO_error(140,ext_msg=key); endif
endif
if (present(requiredSize)) then
if(requiredSize /= size(getInts)) call IO_error(146,ext_msg=key)
endif
end function getInts
!--------------------------------------------------------------------------------------------------
!> @brief gets array of string values of for a given key from a linked list
!> @details for cumulative keys, "()", values from all occurrences are return. Otherwise only all
!! values from the last occurrence. If key is not found exits with error unless default is given.
!! If raw is true, the the complete string is returned, otherwise the individual chunks are returned
!--------------------------------------------------------------------------------------------------
function getStrings(this,key,defaultVal,raw)
use IO, only: &
IO_error, &
IO_StringValue
implicit none
character(len=65536),dimension(:), allocatable :: getStrings
class(tPartitionedStringList),target, intent(in) :: this
character(len=*), intent(in) :: key
character(len=*), dimension(:), intent(in), optional :: defaultVal
logical, intent(in), optional :: raw
type(tPartitionedStringList), pointer :: item
character(len=65536) :: str
integer :: i
logical :: found, &
whole, &
cumulative
cumulative = (key(1:1) == '(' .and. key(len_trim(key):len_trim(key)) == ')')
if (present(raw)) then
whole = raw
else
whole = .false.
endif
found = .false.
item => this
do while (associated(item%next))
if (trim(IO_stringValue(item%string%val,item%string%pos,1)) == trim(key)) then
found = .true.
if (allocated(getStrings) .and. .not. cumulative) deallocate(getStrings)
if (item%string%pos(1) < 2) call IO_error(143,ext_msg=key)
notAllocated: if (.not. allocated(getStrings)) then
if (whole) then
str = item%string%val(item%string%pos(4):)
getStrings = [str]
else
str = IO_StringValue(item%string%val,item%string%pos,2)
allocate(getStrings(1),source=str)
do i=3,item%string%pos(1)
str = IO_StringValue(item%string%val,item%string%pos,i)
getStrings = [getStrings,str]
enddo
endif
else notAllocated
if (whole) then
str = item%string%val(item%string%pos(4):)
getStrings = [getStrings,str]
else
do i=2,item%string%pos(1)
str = IO_StringValue(item%string%val,item%string%pos,i)
getStrings = [getStrings,str]
enddo
endif
endif notAllocated
endif
item => item%next
enddo
if (.not. found) then
if (present(defaultVal)) then
if (len(defaultVal) > len(getStrings)) call IO_error(0,ext_msg='getStrings')
getStrings = defaultVal
else
call IO_error(140,ext_msg=key)
endif
endif
end function getStrings
end module list

63
src/math.f90
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@ -8,6 +8,7 @@
module math module math
use prec, only: & use prec, only: &
pReal pReal
use future
implicit none implicit none
private private
@ -81,9 +82,6 @@ module math
public :: & public :: &
#if defined(__PGI)
norm2, &
#endif
math_init, & math_init, &
math_qsort, & math_qsort, &
math_expand, & math_expand, &
@ -277,7 +275,7 @@ subroutine math_check
! +++ check rotation sense of q and R +++ ! +++ check rotation sense of q and R +++
v = halton([2,8,5]) ! random vector v = halton([2,8,5]) ! random vector
R = math_qToR(q) R = math_qToR(q)
if (any(abs(math_mul33x3(R,v) - math_qRot(q,v)) > tol_math_check)) then if (any(abs(matmul(R,v) - math_qRot(q,v)) > tol_math_check)) then
write (error_msg, '(a)' ) 'R(q)*v has different sense than q*v' write (error_msg, '(a)' ) 'R(q)*v has different sense than q*v'
call IO_error(401,ext_msg=error_msg) call IO_error(401,ext_msg=error_msg)
endif endif
@ -700,7 +698,7 @@ pure function math_exp33(A,n)
do i = 1, merge(n,5,present(n)) do i = 1, merge(n,5,present(n))
invFac = invFac/real(i,pReal) ! invfac = 1/i! invFac = invFac/real(i,pReal) ! invfac = 1/i!
B = math_mul33x33(B,A) B = matmul(B,A)
math_exp33 = math_exp33 + invFac*B ! exp = SUM (A^i)/i! math_exp33 = math_exp33 + invFac*B ! exp = SUM (A^i)/i!
enddo enddo
@ -1754,7 +1752,7 @@ real(pReal) pure function math_EulerMisorientation(EulerA,EulerB)
real(pReal), dimension(3), intent(in) :: EulerA,EulerB real(pReal), dimension(3), intent(in) :: EulerA,EulerB
real(pReal) :: cosTheta real(pReal) :: cosTheta
cosTheta = (math_trace33(math_mul33x33(math_EulerToR(EulerB), & cosTheta = (math_trace33(matmul(math_EulerToR(EulerB), &
transpose(math_EulerToR(EulerA)))) - 1.0_pReal) * 0.5_pReal transpose(math_EulerToR(EulerA)))) - 1.0_pReal) * 0.5_pReal
math_EulerMisorientation = acos(math_clip(cosTheta,-1.0_pReal,1.0_pReal)) math_EulerMisorientation = acos(math_clip(cosTheta,-1.0_pReal,1.0_pReal))
@ -1807,7 +1805,7 @@ function math_sampleGaussOri(center,FWHM)
angle = math_EulerMisorientation([0.0_pReal,0.0_pReal,0.0_pReal],math_RtoEuler(R)) angle = math_EulerMisorientation([0.0_pReal,0.0_pReal,0.0_pReal],math_RtoEuler(R))
if (rnd(4) <= exp(-4.0_pReal*log(2.0_pReal)*(angle/FWHM)**2_pReal)) exit ! rejection sampling (Gaussian) if (rnd(4) <= exp(-4.0_pReal*log(2.0_pReal)*(angle/FWHM)**2_pReal)) exit ! rejection sampling (Gaussian)
enddo GaussConvolution enddo GaussConvolution
math_sampleGaussOri = math_RtoEuler(math_mul33x33(R,math_EulerToR(center))) math_sampleGaussOri = math_RtoEuler(matmul(R,math_EulerToR(center)))
endif endif
end function math_sampleGaussOri end function math_sampleGaussOri
@ -1842,7 +1840,7 @@ function math_sampleFiberOri(alpha,beta,FWHM)
R = math_EulerAxisAngleToR(math_crossproduct(fInC,fInS),-acos(dot_product(fInC,fInS))) !< rotation to align fiber axis in crystal and sample system R = math_EulerAxisAngleToR(math_crossproduct(fInC,fInS),-acos(dot_product(fInC,fInS))) !< rotation to align fiber axis in crystal and sample system
rnd = halton([7,10,3]) rnd = halton([7,10,3])
R = math_mul33x33(R,math_EulerAxisAngleToR(fInS,rnd(1)*2.0_pReal*PI)) !< additional rotation (0..360deg) perpendicular to fiber axis R = matmul(R,math_EulerAxisAngleToR(fInS,rnd(1)*2.0_pReal*PI)) !< additional rotation (0..360deg) perpendicular to fiber axis
if (FWHM > 0.1_pReal*INRAD) then if (FWHM > 0.1_pReal*INRAD) then
reducedTo2D: do i=1,3 reducedTo2D: do i=1,3
@ -1863,7 +1861,7 @@ function math_sampleFiberOri(alpha,beta,FWHM)
u(j) = fInS(j) u(j) = fInS(j)
rejectionSampling: if (rnd(3) <= exp(-4.0_pReal*log(2.0_pReal)*(angle/FWHM)**2_pReal)) then rejectionSampling: if (rnd(3) <= exp(-4.0_pReal*log(2.0_pReal)*(angle/FWHM)**2_pReal)) then
R = math_mul33x33(R,math_EulerAxisAngleToR(math_crossproduct(u,fInS),angle)) ! tilt around direction of smallest component R = matmul(R,math_EulerAxisAngleToR(math_crossproduct(u,fInS),angle)) ! tilt around direction of smallest component
exit exit
endif rejectionSampling endif rejectionSampling
rnd = halton([7,10,3]) rnd = halton([7,10,3])
@ -2079,23 +2077,23 @@ pure function math_eigenvectorBasisSym33(m)
N(1:3,1:3,2) = m-values(2)*math_I3 N(1:3,1:3,2) = m-values(2)*math_I3
N(1:3,1:3,3) = m-values(3)*math_I3 N(1:3,1:3,3) = m-values(3)*math_I3
twoSimilarEigenvalues: if(abs(values(1)-values(2)) < TOL) then twoSimilarEigenvalues: if(abs(values(1)-values(2)) < TOL) then
EB(1:3,1:3,3)=math_mul33x33(N(1:3,1:3,1),N(1:3,1:3,2))/ & EB(1:3,1:3,3)=matmul(N(1:3,1:3,1),N(1:3,1:3,2))/ &
((values(3)-values(1))*(values(3)-values(2))) ((values(3)-values(1))*(values(3)-values(2)))
EB(1:3,1:3,1)=math_I3-EB(1:3,1:3,3) EB(1:3,1:3,1)=math_I3-EB(1:3,1:3,3)
elseif(abs(values(2)-values(3)) < TOL) then twoSimilarEigenvalues elseif(abs(values(2)-values(3)) < TOL) then twoSimilarEigenvalues
EB(1:3,1:3,1)=math_mul33x33(N(1:3,1:3,2),N(1:3,1:3,3))/ & EB(1:3,1:3,1)=matmul(N(1:3,1:3,2),N(1:3,1:3,3))/ &
((values(1)-values(2))*(values(1)-values(3))) ((values(1)-values(2))*(values(1)-values(3)))
EB(1:3,1:3,2)=math_I3-EB(1:3,1:3,1) EB(1:3,1:3,2)=math_I3-EB(1:3,1:3,1)
elseif(abs(values(3)-values(1)) < TOL) then twoSimilarEigenvalues elseif(abs(values(3)-values(1)) < TOL) then twoSimilarEigenvalues
EB(1:3,1:3,2)=math_mul33x33(N(1:3,1:3,1),N(1:3,1:3,3))/ & EB(1:3,1:3,2)=matmul(N(1:3,1:3,1),N(1:3,1:3,3))/ &
((values(2)-values(1))*(values(2)-values(3))) ((values(2)-values(1))*(values(2)-values(3)))
EB(1:3,1:3,1)=math_I3-EB(1:3,1:3,2) EB(1:3,1:3,1)=math_I3-EB(1:3,1:3,2)
else twoSimilarEigenvalues else twoSimilarEigenvalues
EB(1:3,1:3,1)=math_mul33x33(N(1:3,1:3,2),N(1:3,1:3,3))/ & EB(1:3,1:3,1)=matmul(N(1:3,1:3,2),N(1:3,1:3,3))/ &
((values(1)-values(2))*(values(1)-values(3))) ((values(1)-values(2))*(values(1)-values(3)))
EB(1:3,1:3,2)=math_mul33x33(N(1:3,1:3,1),N(1:3,1:3,3))/ & EB(1:3,1:3,2)=matmul(N(1:3,1:3,1),N(1:3,1:3,3))/ &
((values(2)-values(1))*(values(2)-values(3))) ((values(2)-values(1))*(values(2)-values(3)))
EB(1:3,1:3,3)=math_mul33x33(N(1:3,1:3,1),N(1:3,1:3,2))/ & EB(1:3,1:3,3)=matmul(N(1:3,1:3,1),N(1:3,1:3,2))/ &
((values(3)-values(1))*(values(3)-values(2))) ((values(3)-values(1))*(values(3)-values(2)))
endif twoSimilarEigenvalues endif twoSimilarEigenvalues
endif threeSimilarEigenvalues endif threeSimilarEigenvalues
@ -2144,23 +2142,23 @@ pure function math_eigenvectorBasisSym33_log(m)
N(1:3,1:3,2) = m-values(2)*math_I3 N(1:3,1:3,2) = m-values(2)*math_I3
N(1:3,1:3,3) = m-values(3)*math_I3 N(1:3,1:3,3) = m-values(3)*math_I3
twoSimilarEigenvalues: if(abs(values(1)-values(2)) < TOL) then twoSimilarEigenvalues: if(abs(values(1)-values(2)) < TOL) then
EB(1:3,1:3,3)=math_mul33x33(N(1:3,1:3,1),N(1:3,1:3,2))/ & EB(1:3,1:3,3)=matmul(N(1:3,1:3,1),N(1:3,1:3,2))/ &
((values(3)-values(1))*(values(3)-values(2))) ((values(3)-values(1))*(values(3)-values(2)))
EB(1:3,1:3,1)=math_I3-EB(1:3,1:3,3) EB(1:3,1:3,1)=math_I3-EB(1:3,1:3,3)
elseif(abs(values(2)-values(3)) < TOL) then twoSimilarEigenvalues elseif(abs(values(2)-values(3)) < TOL) then twoSimilarEigenvalues
EB(1:3,1:3,1)=math_mul33x33(N(1:3,1:3,2),N(1:3,1:3,3))/ & EB(1:3,1:3,1)=matmul(N(1:3,1:3,2),N(1:3,1:3,3))/ &
((values(1)-values(2))*(values(1)-values(3))) ((values(1)-values(2))*(values(1)-values(3)))
EB(1:3,1:3,2)=math_I3-EB(1:3,1:3,1) EB(1:3,1:3,2)=math_I3-EB(1:3,1:3,1)
elseif(abs(values(3)-values(1)) < TOL) then twoSimilarEigenvalues elseif(abs(values(3)-values(1)) < TOL) then twoSimilarEigenvalues
EB(1:3,1:3,2)=math_mul33x33(N(1:3,1:3,1),N(1:3,1:3,3))/ & EB(1:3,1:3,2)=matmul(N(1:3,1:3,1),N(1:3,1:3,3))/ &
((values(2)-values(1))*(values(2)-values(3))) ((values(2)-values(1))*(values(2)-values(3)))
EB(1:3,1:3,1)=math_I3-EB(1:3,1:3,2) EB(1:3,1:3,1)=math_I3-EB(1:3,1:3,2)
else twoSimilarEigenvalues else twoSimilarEigenvalues
EB(1:3,1:3,1)=math_mul33x33(N(1:3,1:3,2),N(1:3,1:3,3))/ & EB(1:3,1:3,1)=matmul(N(1:3,1:3,2),N(1:3,1:3,3))/ &
((values(1)-values(2))*(values(1)-values(3))) ((values(1)-values(2))*(values(1)-values(3)))
EB(1:3,1:3,2)=math_mul33x33(N(1:3,1:3,1),N(1:3,1:3,3))/ & EB(1:3,1:3,2)=matmul(N(1:3,1:3,1),N(1:3,1:3,3))/ &
((values(2)-values(1))*(values(2)-values(3))) ((values(2)-values(1))*(values(2)-values(3)))
EB(1:3,1:3,3)=math_mul33x33(N(1:3,1:3,1),N(1:3,1:3,2))/ & EB(1:3,1:3,3)=matmul(N(1:3,1:3,1),N(1:3,1:3,2))/ &
((values(3)-values(1))*(values(3)-values(2))) ((values(3)-values(1))*(values(3)-values(2)))
endif twoSimilarEigenvalues endif twoSimilarEigenvalues
endif threeSimilarEigenvalues endif threeSimilarEigenvalues
@ -2186,14 +2184,14 @@ function math_rotationalPart33(m)
real(pReal), dimension(3,3) :: math_rotationalPart33 real(pReal), dimension(3,3) :: math_rotationalPart33
real(pReal), dimension(3,3) :: U , Uinv real(pReal), dimension(3,3) :: U , Uinv
U = math_eigenvectorBasisSym33(math_mul33x33(transpose(m),m)) U = math_eigenvectorBasisSym33(matmul(transpose(m),m))
Uinv = math_inv33(U) Uinv = math_inv33(U)
inversionFailed: if (all(dEq0(Uinv))) then inversionFailed: if (all(dEq0(Uinv))) then
math_rotationalPart33 = math_I3 math_rotationalPart33 = math_I3
call IO_warning(650) call IO_warning(650)
else inversionFailed else inversionFailed
math_rotationalPart33 = math_mul33x33(m,Uinv) math_rotationalPart33 = matmul(m,Uinv)
endif inversionFailed endif inversionFailed
end function math_rotationalPart33 end function math_rotationalPart33
@ -2586,7 +2584,7 @@ pure function math_rotate_forward33(tensor,rot_tensor)
real(pReal), dimension(3,3) :: math_rotate_forward33 real(pReal), dimension(3,3) :: math_rotate_forward33
real(pReal), dimension(3,3), intent(in) :: tensor, rot_tensor real(pReal), dimension(3,3), intent(in) :: tensor, rot_tensor
math_rotate_forward33 = math_mul33x33(rot_tensor,math_mul33x33(tensor,transpose(rot_tensor))) math_rotate_forward33 = matmul(rot_tensor,matmul(tensor,transpose(rot_tensor)))
end function math_rotate_forward33 end function math_rotate_forward33
@ -2600,7 +2598,7 @@ pure function math_rotate_backward33(tensor,rot_tensor)
real(pReal), dimension(3,3) :: math_rotate_backward33 real(pReal), dimension(3,3) :: math_rotate_backward33
real(pReal), dimension(3,3), intent(in) :: tensor, rot_tensor real(pReal), dimension(3,3), intent(in) :: tensor, rot_tensor
math_rotate_backward33 = math_mul33x33(transpose(rot_tensor),math_mul33x33(tensor,rot_tensor)) math_rotate_backward33 = matmul(transpose(rot_tensor),matmul(tensor,rot_tensor))
end function math_rotate_backward33 end function math_rotate_backward33
@ -2647,19 +2645,4 @@ real(pReal) pure elemental function math_clip(a, left, right)
end function math_clip end function math_clip
#if defined(__PGI)
!--------------------------------------------------------------------------------------------------
!> @brief substitute for the norm2 intrinsic which is not available in PGI 18.10
!--------------------------------------------------------------------------------------------------
real(pReal) pure function norm2(v)
implicit none
real(pReal), intent(in), dimension(3) :: v
norm2 = sqrt(sum(v**2))
end function norm2
#endif
end module math end module math

13
src/mesh_base.f90
View File

@ -8,13 +8,14 @@
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module mesh_base module mesh_base
use, intrinsic :: iso_c_binding use, intrinsic :: iso_c_binding
use prec, only: & use prec, only: &
pStringLen, & pStringLen, &
pReal, & pReal, &
pInt pInt
use element, only: & use element, only: &
tElement tElement
use future
implicit none implicit none

7
src/mesh_grid.f90
View File

@ -561,8 +561,6 @@ function mesh_nodesAroundCentres(gDim,Favg,centres) result(nodes)
debug_mesh, & debug_mesh, &
debug_level, & debug_level, &
debug_levelBasic debug_levelBasic
use math, only: &
math_mul33x3
implicit none implicit none
real(pReal), intent(in), dimension(:,:,:,:) :: & real(pReal), intent(in), dimension(:,:,:,:) :: &
@ -624,7 +622,7 @@ function mesh_nodesAroundCentres(gDim,Favg,centres) result(nodes)
lookup = me-diag+shift*iRes lookup = me-diag+shift*iRes
wrappedCentres(1:3,i+1_pInt, j+1_pInt, k+1_pInt) = & wrappedCentres(1:3,i+1_pInt, j+1_pInt, k+1_pInt) = &
centres(1:3,lookup(1)+1_pInt,lookup(2)+1_pInt,lookup(3)+1_pInt) & centres(1:3,lookup(1)+1_pInt,lookup(2)+1_pInt,lookup(3)+1_pInt) &
- math_mul33x3(Favg, real(shift,pReal)*gDim) - matmul(Favg, real(shift,pReal)*gDim)
endif endif
enddo; enddo; enddo enddo; enddo; enddo
@ -902,9 +900,6 @@ end function mesh_cellCenterCoordinates
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine mesh_build_ipAreas subroutine mesh_build_ipAreas
use math, only: & use math, only: &
#ifdef __PGI
norm2, &
#endif
math_crossproduct math_crossproduct
implicit none implicit none

12
src/plastic_disloUCLA.f90
View File

@ -208,9 +208,9 @@ subroutine plastic_disloUCLA_init()
prm%nonSchmid_neg = prm%Schmid prm%nonSchmid_neg = prm%Schmid
endif endif
prm%h_sl_sl = lattice_interaction_SlipBySlip(prm%N_sl, & prm%h_sl_sl = transpose(lattice_interaction_SlipBySlip(prm%N_sl, &
config%getFloats('interaction_slipslip'), & config%getFloats('interaction_slipslip'), &
config%getString('lattice_structure')) config%getString('lattice_structure')))
prm%forestProjectionEdge = lattice_forestProjection(prm%N_sl,config%getString('lattice_structure'),& prm%forestProjectionEdge = lattice_forestProjection(prm%N_sl,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal)) config%getFloat('c/a',defaultVal=0.0_pReal))
@ -484,13 +484,11 @@ subroutine plastic_disloUCLA_dependentState(instance,of)
associate(prm => param(instance), stt => state(instance),dst => dependentState(instance)) associate(prm => param(instance), stt => state(instance),dst => dependentState(instance))
forall (i = 1:prm%sum_N_sl) forall (i = 1:prm%sum_N_sl) &
dislocationSpacing(i) = sqrt(dot_product(stt%rho_mob(:,of)+stt%rho_dip(:,of), & dislocationSpacing(i) = sqrt(dot_product(stt%rho_mob(:,of)+stt%rho_dip(:,of), &
prm%forestProjectionEdge(:,i))) prm%forestProjectionEdge(:,i)))
dst%threshold_stress(i,of) = prm%mu*prm%b_sl(i) & dst%threshold_stress(:,of) = prm%mu*prm%b_sl &
* sqrt(dot_product(stt%rho_mob(:,of)+stt%rho_dip(:,of), & * sqrt(matmul(prm%h_sl_sl,stt%rho_mob(:,of)+stt%rho_dip(:,of)))
prm%h_sl_sl(:,i)))
end forall
dst%Lambda_sl(:,of) = prm%D/(1.0_pReal+prm%D*dislocationSpacing/prm%i_sl) dst%Lambda_sl(:,of) = prm%D/(1.0_pReal+prm%D*dislocationSpacing/prm%i_sl)

39
src/plastic_dislotwin.f90
View File

@ -268,9 +268,9 @@ subroutine plastic_dislotwin_init
slipActive: if (prm%sum_N_sl > 0) then slipActive: if (prm%sum_N_sl > 0) then
prm%P_sl = lattice_SchmidMatrix_slip(prm%N_sl,config%getString('lattice_structure'),& prm%P_sl = lattice_SchmidMatrix_slip(prm%N_sl,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal)) config%getFloat('c/a',defaultVal=0.0_pReal))
prm%h_sl_sl = lattice_interaction_SlipBySlip(prm%N_sl, & prm%h_sl_sl = transpose(lattice_interaction_SlipBySlip(prm%N_sl, &
config%getFloats('interaction_slipslip'), & config%getFloats('interaction_slipslip'), &
config%getString('lattice_structure')) config%getString('lattice_structure')))
prm%forestProjection = lattice_forestProjection (prm%N_sl,config%getString('lattice_structure'),& prm%forestProjection = lattice_forestProjection (prm%N_sl,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal)) config%getFloat('c/a',defaultVal=0.0_pReal))
@ -332,9 +332,9 @@ subroutine plastic_dislotwin_init
if (prm%sum_N_tw > 0) then if (prm%sum_N_tw > 0) then
prm%P_tw = lattice_SchmidMatrix_twin(prm%N_tw,config%getString('lattice_structure'),& prm%P_tw = lattice_SchmidMatrix_twin(prm%N_tw,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal)) config%getFloat('c/a',defaultVal=0.0_pReal))
prm%h_tw_tw = lattice_interaction_TwinByTwin(prm%N_tw,& prm%h_tw_tw = transpose(lattice_interaction_TwinByTwin(prm%N_tw,&
config%getFloats('interaction_twintwin'), & config%getFloats('interaction_twintwin'), &
config%getString('lattice_structure')) config%getString('lattice_structure')))
prm%b_tw = config%getFloats('twinburgers', requiredSize=size(prm%N_tw)) prm%b_tw = config%getFloats('twinburgers', requiredSize=size(prm%N_tw))
prm%t_tw = config%getFloats('twinsize', requiredSize=size(prm%N_tw)) prm%t_tw = config%getFloats('twinsize', requiredSize=size(prm%N_tw))
@ -380,9 +380,9 @@ subroutine plastic_dislotwin_init
prm%xc_trans = config%getFloat('xc_trans', defaultVal=0.0_pReal) ! ToDo: How to handle that??? prm%xc_trans = config%getFloat('xc_trans', defaultVal=0.0_pReal) ! ToDo: How to handle that???
prm%L_tr = config%getFloat('l0_trans') prm%L_tr = config%getFloat('l0_trans')
prm%h_tr_tr = lattice_interaction_TransByTrans(prm%N_tr,& prm%h_tr_tr = transpose(lattice_interaction_TransByTrans(prm%N_tr,&
config%getFloats('interaction_transtrans'), & config%getFloats('interaction_transtrans'), &
config%getString('lattice_structure')) config%getString('lattice_structure')))
prm%C66_tr = lattice_C66_trans(prm%N_tr,prm%C66, & prm%C66_tr = lattice_C66_trans(prm%N_tr,prm%C66, &
config%getString('trans_lattice_structure'), & config%getString('trans_lattice_structure'), &
@ -416,16 +416,16 @@ subroutine plastic_dislotwin_init
endif endif
if (prm%sum_N_sl > 0 .and. prm%sum_N_tw > 0) then if (prm%sum_N_sl > 0 .and. prm%sum_N_tw > 0) then
prm%h_sl_tw = lattice_interaction_SlipByTwin(prm%N_sl,prm%N_tw,& prm%h_sl_tw = transpose(lattice_interaction_SlipByTwin(prm%N_sl,prm%N_tw,&
config%getFloats('interaction_sliptwin'), & config%getFloats('interaction_sliptwin'), &
config%getString('lattice_structure')) config%getString('lattice_structure')))
if (prm%fccTwinTransNucleation .and. prm%sum_N_tw > 12) write(6,*) 'mist' ! ToDo: implement better test. The model will fail also if N_tw is [6,6] if (prm%fccTwinTransNucleation .and. prm%sum_N_tw > 12) write(6,*) 'mist' ! ToDo: implement better test. The model will fail also if N_tw is [6,6]
endif endif
if (prm%sum_N_sl > 0 .and. prm%sum_N_tr > 0) then if (prm%sum_N_sl > 0 .and. prm%sum_N_tr > 0) then
prm%h_sl_tr = lattice_interaction_SlipByTrans(prm%N_sl,prm%N_tr,& prm%h_sl_tr = transpose(lattice_interaction_SlipByTrans(prm%N_sl,prm%N_tr,&
config%getFloats('interaction_sliptrans'), & config%getFloats('interaction_sliptrans'), &
config%getString('lattice_structure')) config%getString('lattice_structure')))
if (prm%fccTwinTransNucleation .and. prm%sum_N_tr > 12) write(6,*) 'mist' ! ToDo: implement better test. The model will fail also if N_tr is [6,6] if (prm%fccTwinTransNucleation .and. prm%sum_N_tr > 12) write(6,*) 'mist' ! ToDo: implement better test. The model will fail also if N_tr is [6,6]
endif endif
@ -651,8 +651,7 @@ subroutine plastic_dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
math_eigenValuesVectorsSym, & math_eigenValuesVectorsSym, &
math_outer, & math_outer, &
math_symmetric33, & math_symmetric33, &
math_mul33xx33, & math_mul33xx33
math_mul33x3
implicit none implicit none
real(pReal), dimension(3,3), intent(out) :: Lp real(pReal), dimension(3,3), intent(out) :: Lp
@ -723,8 +722,8 @@ subroutine plastic_dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
call math_eigenValuesVectorsSym(Mp,eigValues,eigVectors,error) call math_eigenValuesVectorsSym(Mp,eigValues,eigVectors,error)
do i = 1,6 do i = 1,6
P_sb = 0.5_pReal * math_outer(math_mul33x3(eigVectors,sb_sComposition(1:3,i)),& P_sb = 0.5_pReal * math_outer(matmul(eigVectors,sb_sComposition(1:3,i)),&
math_mul33x3(eigVectors,sb_mComposition(1:3,i))) matmul(eigVectors,sb_mComposition(1:3,i)))
tau = math_mul33xx33(Mp,P_sb) tau = math_mul33xx33(Mp,P_sb)
significantShearBandStress: if (abs(tau) > tol_math_check) then significantShearBandStress: if (abs(tau) > tol_math_check) then
@ -918,8 +917,7 @@ subroutine plastic_dislotwin_dependentState(T,instance,of)
if (prm%sum_N_tw > 0 .and. prm%sum_N_sl > 0) & if (prm%sum_N_tw > 0 .and. prm%sum_N_sl > 0) &
inv_lambda_sl_tw = & inv_lambda_sl_tw = matmul(prm%h_sl_tw,f_over_t_tw)/(1.0_pReal-sumf_twin)
matmul(transpose(prm%h_sl_tw),f_over_t_tw)/(1.0_pReal-sumf_twin) ! ToDo: Change order/no transpose
@ -929,8 +927,7 @@ subroutine plastic_dislotwin_dependentState(T,instance,of)
if (prm%sum_N_tr > 0 .and. prm%sum_N_sl > 0) & if (prm%sum_N_tr > 0 .and. prm%sum_N_sl > 0) &
inv_lambda_sl_tr = & ! ToDo: does not work if N_tr is not 12 inv_lambda_sl_tr = matmul(prm%h_sl_tr,f_over_t_tr)/(1.0_pReal-sumf_trans)
matmul(transpose(prm%h_sl_tr),f_over_t_tr)/(1.0_pReal-sumf_trans) ! ToDo: remove transpose
!ToDo: needed? if (prm%sum_N_tr > 0) & !ToDo: needed? if (prm%sum_N_tr > 0) &
@ -948,15 +945,11 @@ subroutine plastic_dislotwin_dependentState(T,instance,of)
endif endif
dst%Lambda_tw(:,of) = prm%i_tw*prm%D/(1.0_pReal+prm%D*inv_lambda_tw_tw) dst%Lambda_tw(:,of) = prm%i_tw*prm%D/(1.0_pReal+prm%D*inv_lambda_tw_tw)
dst%Lambda_tr(:,of) = prm%i_tr*prm%D/(1.0_pReal+prm%D*inv_lambda_tr_tr) dst%Lambda_tr(:,of) = prm%i_tr*prm%D/(1.0_pReal+prm%D*inv_lambda_tr_tr)
!* threshold stress for dislocation motion !* threshold stress for dislocation motion
forall (i = 1:prm%sum_N_sl) dst%tau_pass(i,of) = & dst%tau_pass(:,of) = prm%mu*prm%b_sl* sqrt(matmul(prm%h_sl_sl,stt%rho_mob(:,of)+stt%rho_dip(:,of)))
prm%mu*prm%b_sl(i)*&
sqrt(dot_product(stt%rho_mob(1:prm%sum_N_sl,of)+stt%rho_dip(1:prm%sum_N_sl,of),&
prm%h_sl_sl(:,i)))
!* threshold stress for growing twin/martensite !* threshold stress for growing twin/martensite
if(prm%sum_N_tw == prm%sum_N_sl) & if(prm%sum_N_tw == prm%sum_N_sl) &

789
src/plastic_isotropic.f90
View File

@ -8,53 +8,52 @@
!! untextured polycrystal !! untextured polycrystal
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module plastic_isotropic module plastic_isotropic
use prec, only: & use prec, only: &
pReal, & pReal
pInt
implicit none
implicit none private
private integer, dimension(:,:), allocatable, target, public :: &
integer(pInt), dimension(:,:), allocatable, target, public :: & plastic_isotropic_sizePostResult !< size of each post result output
plastic_isotropic_sizePostResult !< size of each post result output character(len=64), dimension(:,:), allocatable, target, public :: &
character(len=64), dimension(:,:), allocatable, target, public :: & plastic_isotropic_output !< name of each post result output
plastic_isotropic_output !< name of each post result output
enum, bind(c)
enum, bind(c) enumerator :: &
enumerator :: & undefined_ID, &
undefined_ID, & xi_ID, &
flowstress_ID, & dot_gamma_ID
strainrate_ID end enum
end enum
type, private :: tParameters
type, private :: tParameters real(pReal) :: &
real(pReal) :: & M, & !< Taylor factor
fTaylor, & !< Taylor factor xi_0, & !< initial critical stress
tau0, & !< initial critical stress dot_gamma_0, & !< reference strain rate
gdot0, & !< reference strain rate n, & !< stress exponent
n, & !< stress exponent h0, &
h0, & h_ln, &
h0_slopeLnRate, & xi_inf, & !< maximum critical stress
tausat, & !< maximum critical stress a, &
a, & c_1, &
tausat_SinhFitA, & c_4, &
tausat_SinhFitB, & c_3, &
tausat_SinhFitC, & c_2, &
tausat_SinhFitD, & aTol_xi, &
aTolFlowstress, & aTol_gamma
aTolShear integer :: &
integer(pInt) :: & of_debug = 0
of_debug = 0_pInt integer(kind(undefined_ID)), allocatable, dimension(:) :: &
integer(kind(undefined_ID)), allocatable, dimension(:) :: & outputID
outputID logical :: &
logical :: & dilatation
dilatation end type tParameters
end type tParameters
type, private :: tIsotropicState
type, private :: tIsotropicState real(pReal), pointer, dimension(:) :: &
real(pReal), pointer, dimension(:) :: & xi, &
flowstress, & gamma
accumulatedShear end type tIsotropicState
end type tIsotropicState
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! containers for parameters and state ! containers for parameters and state
@ -78,170 +77,168 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks !> @details reads in material parameters, allocates arrays, and does sanity checks
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine plastic_isotropic_init subroutine plastic_isotropic_init
use prec, only: & use prec, only: &
pStringLen pStringLen
use debug, only: & use debug, only: &
#ifdef DEBUG #ifdef DEBUG
debug_e, & debug_e, &
debug_i, & debug_i, &
debug_g, & debug_g, &
debug_levelExtensive, & debug_levelExtensive, &
#endif #endif
debug_level, & debug_level, &
debug_constitutive, & debug_constitutive, &
debug_levelBasic debug_levelBasic
use IO, only: & use IO, only: &
IO_error IO_error
use material, only: & use material, only: &
#ifdef DEBUG #ifdef DEBUG
phasememberAt, & phasememberAt, &
#endif #endif
phase_plasticity, & phase_plasticity, &
phase_plasticityInstance, & phase_plasticityInstance, &
phase_Noutput, & phase_Noutput, &
material_allocatePlasticState, & material_allocatePlasticState, &
PLASTICITY_ISOTROPIC_label, & PLASTICITY_ISOTROPIC_label, &
PLASTICITY_ISOTROPIC_ID, & PLASTICITY_ISOTROPIC_ID, &
material_phase, & material_phase, &
plasticState plasticState
use config, only: & use config, only: &
config_phase config_phase
use lattice use lattice
implicit none implicit none
integer(pInt) :: & integer :: &
Ninstance, & Ninstance, &
p, i, & p, i, &
NipcMyPhase, & NipcMyPhase, &
sizeState, sizeDotState sizeState, sizeDotState
character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::] character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
integer(kind(undefined_ID)) :: & integer(kind(undefined_ID)) :: &
outputID outputID
character(len=pStringLen) :: & character(len=pStringLen) :: &
extmsg = '' extmsg = ''
character(len=65536), dimension(:), allocatable :: & character(len=65536), dimension(:), allocatable :: &
outputs outputs
write(6,'(/,a)') ' <<<+- plastic_'//PLASTICITY_ISOTROPIC_label//' init -+>>>' write(6,'(/,a)') ' <<<+- plastic_'//PLASTICITY_ISOTROPIC_label//' init -+>>>'
write(6,'(/,a)') ' Maiti and Eisenlohr, Scripta Materialia 145:37–40, 2018' write(6,'(/,a)') ' Maiti and Eisenlohr, Scripta Materialia 145:37–40, 2018'
write(6,'(a)') ' https://doi.org/10.1016/j.scriptamat.2017.09.047' write(6,'(a)') ' https://doi.org/10.1016/j.scriptamat.2017.09.047'
Ninstance = count(phase_plasticity == PLASTICITY_ISOTROPIC_ID) Ninstance = count(phase_plasticity == PLASTICITY_ISOTROPIC_ID)
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) & if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
allocate(plastic_isotropic_sizePostResult(maxval(phase_Noutput),Ninstance),source=0_pInt) allocate(plastic_isotropic_sizePostResult(maxval(phase_Noutput),Ninstance),source=0)
allocate(plastic_isotropic_output(maxval(phase_Noutput),Ninstance)) allocate(plastic_isotropic_output(maxval(phase_Noutput),Ninstance))
plastic_isotropic_output = '' plastic_isotropic_output = ''
allocate(param(Ninstance)) allocate(param(Ninstance))
allocate(state(Ninstance)) allocate(state(Ninstance))
allocate(dotState(Ninstance)) allocate(dotState(Ninstance))
do p = 1_pInt, size(phase_plasticity) do p = 1, size(phase_plasticity)
if (phase_plasticity(p) /= PLASTICITY_ISOTROPIC_ID) cycle if (phase_plasticity(p) /= PLASTICITY_ISOTROPIC_ID) cycle
associate(prm => param(phase_plasticityInstance(p)), & associate(prm => param(phase_plasticityInstance(p)), &
dot => dotState(phase_plasticityInstance(p)), & dot => dotState(phase_plasticityInstance(p)), &
stt => state(phase_plasticityInstance(p)), & stt => state(phase_plasticityInstance(p)), &
config => config_phase(p)) config => config_phase(p))
#ifdef DEBUG #ifdef DEBUG
if (p==material_phase(debug_g,debug_i,debug_e)) then if (p==material_phase(debug_g,debug_i,debug_e)) &
prm%of_debug = phasememberAt(debug_g,debug_i,debug_e) prm%of_debug = phasememberAt(debug_g,debug_i,debug_e)
endif
#endif #endif
prm%tau0 = config%getFloat('tau0') prm%xi_0 = config%getFloat('tau0')
prm%tausat = config%getFloat('tausat') prm%xi_inf = config%getFloat('tausat')
prm%gdot0 = config%getFloat('gdot0') prm%dot_gamma_0 = config%getFloat('gdot0')
prm%n = config%getFloat('n') prm%n = config%getFloat('n')
prm%h0 = config%getFloat('h0') prm%h0 = config%getFloat('h0')
prm%fTaylor = config%getFloat('m') prm%M = config%getFloat('m')
prm%h0_slopeLnRate = config%getFloat('h0_slopelnrate', defaultVal=0.0_pReal) prm%h_ln = config%getFloat('h0_slopelnrate', defaultVal=0.0_pReal)
prm%tausat_SinhFitA = config%getFloat('tausat_sinhfita',defaultVal=0.0_pReal) prm%c_1 = config%getFloat('tausat_sinhfita',defaultVal=0.0_pReal)
prm%tausat_SinhFitB = config%getFloat('tausat_sinhfitb',defaultVal=0.0_pReal) prm%c_4 = config%getFloat('tausat_sinhfitb',defaultVal=0.0_pReal)
prm%tausat_SinhFitC = config%getFloat('tausat_sinhfitc',defaultVal=0.0_pReal) prm%c_3 = config%getFloat('tausat_sinhfitc',defaultVal=0.0_pReal)
prm%tausat_SinhFitD = config%getFloat('tausat_sinhfitd',defaultVal=0.0_pReal) prm%c_2 = config%getFloat('tausat_sinhfitd',defaultVal=0.0_pReal)
prm%a = config%getFloat('a') prm%a = config%getFloat('a')
prm%aTolFlowStress = config%getFloat('atol_flowstress',defaultVal=1.0_pReal) prm%aTol_xi = config%getFloat('atol_flowstress',defaultVal=1.0_pReal)
prm%aTolShear = config%getFloat('atol_shear', defaultVal=1.0e-6_pReal) prm%aTol_gamma = config%getFloat('atol_shear', defaultVal=1.0e-6_pReal)
prm%dilatation = config%keyExists('/dilatation/') prm%dilatation = config%keyExists('/dilatation/')
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! sanity checks ! sanity checks
extmsg = '' extmsg = ''
if (prm%aTolShear <= 0.0_pReal) extmsg = trim(extmsg)//' aTolShear' if (prm%aTol_gamma <= 0.0_pReal) extmsg = trim(extmsg)//' aTol_gamma'
if (prm%tau0 < 0.0_pReal) extmsg = trim(extmsg)//' tau0' if (prm%xi_0 < 0.0_pReal) extmsg = trim(extmsg)//' xi_0'
if (prm%gdot0 <= 0.0_pReal) extmsg = trim(extmsg)//' gdot0' if (prm%dot_gamma_0 <= 0.0_pReal) extmsg = trim(extmsg)//' dot_gamma_0'
if (prm%n <= 0.0_pReal) extmsg = trim(extmsg)//' n' if (prm%n <= 0.0_pReal) extmsg = trim(extmsg)//' n'
if (prm%tausat <= prm%tau0) extmsg = trim(extmsg)//' tausat' if (prm%a <= 0.0_pReal) extmsg = trim(extmsg)//' a'
if (prm%a <= 0.0_pReal) extmsg = trim(extmsg)//' a' if (prm%M <= 0.0_pReal) extmsg = trim(extmsg)//' m'
if (prm%fTaylor <= 0.0_pReal) extmsg = trim(extmsg)//' m' if (prm%aTol_xi <= 0.0_pReal) extmsg = trim(extmsg)//' atol_xi'
if (prm%aTolFlowstress <= 0.0_pReal) extmsg = trim(extmsg)//' atol_flowstress' if (prm%aTol_gamma <= 0.0_pReal) extmsg = trim(extmsg)//' atol_shear'
if (prm%aTolShear <= 0.0_pReal) extmsg = trim(extmsg)//' atol_shear'
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! exit if any parameter is out of range ! exit if any parameter is out of range
if (extmsg /= '') & if (extmsg /= '') &
call IO_error(211_pInt,ext_msg=trim(extmsg)//'('//PLASTICITY_ISOTROPIC_label//')') call IO_error(211,ext_msg=trim(extmsg)//'('//PLASTICITY_ISOTROPIC_label//')')
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! output pararameters ! output pararameters
outputs = config%getStrings('(output)',defaultVal=emptyStringArray) outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
allocate(prm%outputID(0)) allocate(prm%outputID(0))
do i=1_pInt, size(outputs) do i=1, size(outputs)
outputID = undefined_ID outputID = undefined_ID
select case(outputs(i)) select case(outputs(i))
case ('flowstress') case ('flowstress')
outputID = flowstress_ID outputID = xi_ID
case ('strainrate') case ('strainrate')
outputID = strainrate_ID outputID = dot_gamma_ID
end select end select
if (outputID /= undefined_ID) then if (outputID /= undefined_ID) then
plastic_isotropic_output(i,phase_plasticityInstance(p)) = outputs(i) plastic_isotropic_output(i,phase_plasticityInstance(p)) = outputs(i)
plastic_isotropic_sizePostResult(i,phase_plasticityInstance(p)) = 1_pInt plastic_isotropic_sizePostResult(i,phase_plasticityInstance(p)) = 1
prm%outputID = [prm%outputID, outputID] prm%outputID = [prm%outputID, outputID]
endif endif
enddo enddo
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! allocate state arrays ! allocate state arrays
NipcMyPhase = count(material_phase == p) NipcMyPhase = count(material_phase == p)
sizeDotState = size(['flowstress ','accumulated_shear']) sizeDotState = size(['xi ','accumulated_shear'])
sizeState = sizeDotState sizeState = sizeDotState
call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,0_pInt, & call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,0, &
1_pInt,0_pInt,0_pInt) 1,0,0)
plasticState(p)%sizePostResults = sum(plastic_isotropic_sizePostResult(:,phase_plasticityInstance(p))) plasticState(p)%sizePostResults = sum(plastic_isotropic_sizePostResult(:,phase_plasticityInstance(p)))
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! locally defined state aliases and initialization of state0 and aTolState ! locally defined state aliases and initialization of state0 and aTolState
stt%flowstress => plasticState(p)%state (1,:) stt%xi => plasticState(p)%state (1,:)
stt%flowstress = prm%tau0 stt%xi = prm%xi_0
dot%flowstress => plasticState(p)%dotState(1,:) dot%xi => plasticState(p)%dotState(1,:)
plasticState(p)%aTolState(1) = prm%aTolFlowstress plasticState(p)%aTolState(1) = prm%aTol_xi
stt%accumulatedShear => plasticState(p)%state (2,:) stt%gamma => plasticState(p)%state (2,:)
dot%accumulatedShear => plasticState(p)%dotState(2,:) dot%gamma => plasticState(p)%dotState(2,:)
plasticState(p)%aTolState(2) = prm%aTolShear plasticState(p)%aTolState(2) = prm%aTol_gamma
! global alias ! global alias
plasticState(p)%slipRate => plasticState(p)%dotState(2:2,:) plasticState(p)%slipRate => plasticState(p)%dotState(2:2,:)
plasticState(p)%accumulatedSlip => plasticState(p)%state (2:2,:) plasticState(p)%accumulatedSlip => plasticState(p)%state (2:2,:)
plasticState(p)%state0 = plasticState(p)%state ! ToDo: this could be done centrally plasticState(p)%state0 = plasticState(p)%state ! ToDo: this could be done centrally
end associate end associate
enddo enddo
end subroutine plastic_isotropic_init end subroutine plastic_isotropic_init
@ -251,69 +248,69 @@ end subroutine plastic_isotropic_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of) subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
#ifdef DEBUG #ifdef DEBUG
use debug, only: & use debug, only: &
debug_level, & debug_level, &
debug_constitutive,& debug_constitutive,&
debug_levelExtensive, & debug_levelExtensive, &
debug_levelSelective debug_levelSelective
#endif #endif
use math, only: & use math, only: &
math_deviatoric33, & math_deviatoric33, &
math_mul33xx33 math_mul33xx33
implicit none implicit none
real(pReal), dimension(3,3), intent(out) :: & real(pReal), dimension(3,3), intent(out) :: &
Lp !< plastic velocity gradient Lp !< plastic velocity gradient
real(pReal), dimension(3,3,3,3), intent(out) :: & real(pReal), dimension(3,3,3,3), intent(out) :: &
dLp_dMp !< derivative of Lp with respect to the Mandel stress dLp_dMp !< derivative of Lp with respect to the Mandel stress
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer(pInt), intent(in) :: & integer, intent(in) :: &
instance, & instance, &
of of
real(pReal), dimension(3,3) :: & real(pReal), dimension(3,3) :: &
Mp_dev !< deviatoric part of the Mandel stress Mp_dev !< deviatoric part of the Mandel stress
real(pReal) :: & real(pReal) :: &
gamma_dot, & !< strainrate dot_gamma, & !< strainrate
norm_Mp_dev, & !< norm of the deviatoric part of the Mandel stress norm_Mp_dev, & !< norm of the deviatoric part of the Mandel stress
squarenorm_Mp_dev !< square of the norm of the deviatoric part of the Mandel stress squarenorm_Mp_dev !< square of the norm of the deviatoric part of the Mandel stress
integer(pInt) :: & integer :: &
k, l, m, n k, l, m, n
associate(prm => param(instance), stt => state(instance)) associate(prm => param(instance), stt => state(instance))
Mp_dev = math_deviatoric33(Mp) Mp_dev = math_deviatoric33(Mp)
squarenorm_Mp_dev = math_mul33xx33(Mp_dev,Mp_dev) squarenorm_Mp_dev = math_mul33xx33(Mp_dev,Mp_dev)
norm_Mp_dev = sqrt(squarenorm_Mp_dev) norm_Mp_dev = sqrt(squarenorm_Mp_dev)
if (norm_Mp_dev > 0.0_pReal) then if (norm_Mp_dev > 0.0_pReal) then
gamma_dot = prm%gdot0 * (sqrt(1.5_pReal) * norm_Mp_dev/(prm%fTaylor*stt%flowstress(of))) **prm%n dot_gamma = prm%dot_gamma_0 * (sqrt(1.5_pReal) * norm_Mp_dev/(prm%M*stt%xi(of))) **prm%n
Lp = Mp_dev/norm_Mp_dev * gamma_dot/prm%fTaylor Lp = dot_gamma/prm%M * Mp_dev/norm_Mp_dev
#ifdef DEBUG #ifdef DEBUG
if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0_pInt & if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0 &
.and. (of == prm%of_debug .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0_pInt)) then .and. (of == prm%of_debug .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0)) then
write(6,'(/,a,/,3(12x,3(f12.4,1x)/))') '<< CONST isotropic >> Tstar (dev) / MPa', & write(6,'(/,a,/,3(12x,3(f12.4,1x)/))') '<< CONST isotropic >> Tstar (dev) / MPa', &
transpose(Mp_dev)*1.0e-6_pReal transpose(Mp_dev)*1.0e-6_pReal
write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> norm Tstar / MPa', norm_Mp_dev*1.0e-6_pReal write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> norm Tstar / MPa', norm_Mp_dev*1.0e-6_pReal
write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> gdot', gamma_dot write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> gdot', dot_gamma
end if end if
#endif #endif
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) & forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLp_dMp(k,l,m,n) = (prm%n-1.0_pReal) * Mp_dev(k,l)*Mp_dev(m,n) / squarenorm_Mp_dev dLp_dMp(k,l,m,n) = (prm%n-1.0_pReal) * Mp_dev(k,l)*Mp_dev(m,n) / squarenorm_Mp_dev
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt) & forall (k=1:3,l=1:3) &
dLp_dMp(k,l,k,l) = dLp_dMp(k,l,k,l) + 1.0_pReal dLp_dMp(k,l,k,l) = dLp_dMp(k,l,k,l) + 1.0_pReal
forall (k=1_pInt:3_pInt,m=1_pInt:3_pInt) & forall (k=1:3,m=1:3) &
dLp_dMp(k,k,m,m) = dLp_dMp(k,k,m,m) - 1.0_pReal/3.0_pReal dLp_dMp(k,k,m,m) = dLp_dMp(k,k,m,m) - 1.0_pReal/3.0_pReal
dLp_dMp = gamma_dot / prm%fTaylor * dLp_dMp / norm_Mp_dev dLp_dMp = dot_gamma / prm%M * dLp_dMp / norm_Mp_dev
else else
Lp = 0.0_pReal Lp = 0.0_pReal
dLp_dMp = 0.0_pReal dLp_dMp = 0.0_pReal
end if end if
end associate end associate
end subroutine plastic_isotropic_LpAndItsTangent end subroutine plastic_isotropic_LpAndItsTangent
@ -323,53 +320,54 @@ end subroutine plastic_isotropic_LpAndItsTangent
! ToDo: Rename Tstar to Mi? ! ToDo: Rename Tstar to Mi?
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar,Tstar,instance,of) subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar,Tstar,instance,of)
use math, only: & use math, only: &
math_spherical33, & math_I3, &
math_mul33xx33 math_spherical33, &
math_mul33xx33
implicit none
real(pReal), dimension(3,3), intent(out) :: & implicit none
Li !< inleastic velocity gradient real(pReal), dimension(3,3), intent(out) :: &
real(pReal), dimension(3,3,3,3), intent(out) :: & Li !< inleastic velocity gradient
dLi_dTstar !< derivative of Li with respect to the Mandel stress real(pReal), dimension(3,3,3,3), intent(out) :: &
dLi_dTstar !< derivative of Li with respect to the Mandel stress
real(pReal), dimension(3,3), intent(in) :: &
Tstar !< Mandel stress ToDo: Mi? real(pReal), dimension(3,3), intent(in) :: &
integer(pInt), intent(in) :: & Tstar !< Mandel stress ToDo: Mi?
instance, & integer, intent(in) :: &
of instance, &
of
real(pReal), dimension(3,3) :: &
Tstar_sph !< sphiatoric part of the Mandel stress real(pReal), dimension(3,3) :: &
real(pReal) :: & Tstar_sph !< sphiatoric part of the Mandel stress
gamma_dot, & !< strainrate real(pReal) :: &
norm_Tstar_sph, & !< euclidean norm of Tstar_sph dot_gamma, & !< strainrate
squarenorm_Tstar_sph !< square of the euclidean norm of Tstar_sph norm_Tstar_sph, & !< euclidean norm of Tstar_sph
integer(pInt) :: & squarenorm_Tstar_sph !< square of the euclidean norm of Tstar_sph
k, l, m, n integer :: &
k, l, m, n
associate(prm => param(instance), stt => state(instance))
associate(prm => param(instance), stt => state(instance))
Tstar_sph = math_spherical33(Tstar)
squarenorm_Tstar_sph = math_mul33xx33(Tstar_sph,Tstar_sph) Tstar_sph = math_spherical33(Tstar)
norm_Tstar_sph = sqrt(squarenorm_Tstar_sph) squarenorm_Tstar_sph = math_mul33xx33(Tstar_sph,Tstar_sph)
norm_Tstar_sph = sqrt(squarenorm_Tstar_sph)
if (prm%dilatation .and. norm_Tstar_sph > 0.0_pReal) then ! no stress or J2 plastitiy --> Li and its derivative are zero
gamma_dot = prm%gdot0 * (sqrt(1.5_pReal) * norm_Tstar_sph /(prm%fTaylor*stt%flowstress(of))) **prm%n if (prm%dilatation .and. norm_Tstar_sph > 0.0_pReal) then ! no stress or J2 plastitiy --> Li and its derivative are zero
dot_gamma = prm%dot_gamma_0 * (sqrt(1.5_pReal) * norm_Tstar_sph /(prm%M*stt%xi(of))) **prm%n
Li = Tstar_sph/norm_Tstar_sph * gamma_dot/prm%fTaylor
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) & Li = math_I3/sqrt(3.0_pReal) * dot_gamma/prm%M
dLi_dTstar(k,l,m,n) = (prm%n-1.0_pReal) * Tstar_sph(k,l)*Tstar_sph(m,n) / squarenorm_Tstar_sph forall (k=1:3,l=1:3,m=1:3,n=1:3) &
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt) & dLi_dTstar(k,l,m,n) = (prm%n-1.0_pReal) * Tstar_sph(k,l)*Tstar_sph(m,n) / squarenorm_Tstar_sph
dLi_dTstar(k,l,k,l) = dLi_dTstar(k,l,k,l) + 1.0_pReal forall (k=1:3,l=1:3) &
dLi_dTstar(k,l,k,l) = dLi_dTstar(k,l,k,l) + 1.0_pReal
dLi_dTstar = gamma_dot / prm%fTaylor * dLi_dTstar / norm_Tstar_sph
else dLi_dTstar = dot_gamma / prm%M * dLi_dTstar / norm_Tstar_sph
Li = 0.0_pReal else
dLi_dTstar = 0.0_pReal Li = 0.0_pReal
endif dLi_dTstar = 0.0_pReal
endif
end associate
end associate
end subroutine plastic_isotropic_LiAndItsTangent end subroutine plastic_isotropic_LiAndItsTangent
@ -378,55 +376,54 @@ subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar,Tstar,instance,of)
!> @brief calculates the rate of change of microstructure !> @brief calculates the rate of change of microstructure
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine plastic_isotropic_dotState(Mp,instance,of) subroutine plastic_isotropic_dotState(Mp,instance,of)
use prec, only: & use prec, only: &
dEq0 dEq0
use math, only: & use math, only: &
math_mul33xx33, & math_mul33xx33, &
math_deviatoric33 math_deviatoric33
implicit none implicit none
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer(pInt), intent(in) :: & integer, intent(in) :: &
instance, & instance, &
of of
real(pReal) :: & real(pReal) :: &
gamma_dot, & !< strainrate dot_gamma, & !< strainrate
hardening, & !< hardening coefficient xi_inf_star, & !< saturation xi
saturation, & !< saturation flowstress norm_Mp !< norm of the (deviatoric) Mandel stress
norm_Mp !< norm of the (deviatoric) Mandel stress
associate(prm => param(instance), stt => state(instance), dot => dotState(instance))
associate(prm => param(instance), stt => state(instance), dot => dotState(instance))
if (prm%dilatation) then
if (prm%dilatation) then norm_Mp = sqrt(math_mul33xx33(Mp,Mp))
norm_Mp = sqrt(math_mul33xx33(Mp,Mp)) else
else norm_Mp = sqrt(math_mul33xx33(math_deviatoric33(Mp),math_deviatoric33(Mp)))
norm_Mp = sqrt(math_mul33xx33(math_deviatoric33(Mp),math_deviatoric33(Mp))) endif
endif
dot_gamma = prm%dot_gamma_0 * (sqrt(1.5_pReal) * norm_Mp /(prm%M*stt%xi(of))) **prm%n
gamma_dot = prm%gdot0 * (sqrt(1.5_pReal) * norm_Mp /(prm%fTaylor*stt%flowstress(of))) **prm%n
if (dot_gamma > 1e-12_pReal) then
if (abs(gamma_dot) > 1e-12_pReal) then if (dEq0(prm%c_1)) then
if (dEq0(prm%tausat_SinhFitA)) then xi_inf_star = prm%xi_inf
saturation = prm%tausat else
else xi_inf_star = prm%xi_inf &
saturation = prm%tausat & + asinh( (dot_gamma / prm%c_1)**(1.0_pReal / prm%c_2) &
+ asinh( (gamma_dot / prm%tausat_SinhFitA)**(1.0_pReal / prm%tausat_SinhFitD) & )**(1.0_pReal / prm%c_3) &
)**(1.0_pReal / prm%tausat_SinhFitC) & / prm%c_4 * (dot_gamma / prm%dot_gamma_0)**(1.0_pReal / prm%n)
/ prm%tausat_SinhFitB * (gamma_dot / prm%gdot0)**(1.0_pReal / prm%n) endif
endif dot%xi(of) = dot_gamma &
hardening = ( prm%h0 + prm%h0_slopeLnRate * log(gamma_dot) ) & * ( prm%h0 + prm%h_ln * log(dot_gamma) ) &
* abs( 1.0_pReal - stt%flowstress(of)/saturation )**prm%a & * abs( 1.0_pReal - stt%xi(of)/xi_inf_star )**prm%a &
* sign(1.0_pReal, 1.0_pReal - stt%flowstress(of)/saturation) * sign(1.0_pReal, 1.0_pReal - stt%xi(of)/xi_inf_star)
else else
hardening = 0.0_pReal dot%xi(of) = 0.0_pReal
endif endif
dot%flowstress (of) = hardening * gamma_dot dot%gamma(of) = dot_gamma ! ToDo: not really used
dot%accumulatedShear(of) = gamma_dot
end associate
end associate
end subroutine plastic_isotropic_dotState end subroutine plastic_isotropic_dotState
@ -435,50 +432,50 @@ end subroutine plastic_isotropic_dotState
!> @brief return array of constitutive results !> @brief return array of constitutive results
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function plastic_isotropic_postResults(Mp,instance,of) result(postResults) function plastic_isotropic_postResults(Mp,instance,of) result(postResults)
use math, only: & use math, only: &
math_mul33xx33, & math_mul33xx33, &
math_deviatoric33 math_deviatoric33
implicit none implicit none
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer(pInt), intent(in) :: & integer, intent(in) :: &
instance, & instance, &
of of
real(pReal), dimension(sum(plastic_isotropic_sizePostResult(:,instance))) :: & real(pReal), dimension(sum(plastic_isotropic_sizePostResult(:,instance))) :: &
postResults postResults
real(pReal) :: & real(pReal) :: &
norm_Mp !< norm of the Mandel stress norm_Mp !< norm of the Mandel stress
integer(pInt) :: & integer :: &
o,c o,c
associate(prm => param(instance), stt => state(instance)) associate(prm => param(instance), stt => state(instance))
if (prm%dilatation) then if (prm%dilatation) then
norm_Mp = sqrt(math_mul33xx33(Mp,Mp)) norm_Mp = sqrt(math_mul33xx33(Mp,Mp))
else else
norm_Mp = sqrt(math_mul33xx33(math_deviatoric33(Mp),math_deviatoric33(Mp))) norm_Mp = sqrt(math_mul33xx33(math_deviatoric33(Mp),math_deviatoric33(Mp)))
endif endif
c = 0_pInt c = 0
outputsLoop: do o = 1_pInt,size(prm%outputID) outputsLoop: do o = 1,size(prm%outputID)
select case(prm%outputID(o)) select case(prm%outputID(o))
case (flowstress_ID) case (xi_ID)
postResults(c+1_pInt) = stt%flowstress(of) postResults(c+1) = stt%xi(of)
c = c + 1_pInt c = c + 1
case (strainrate_ID) case (dot_gamma_ID)
postResults(c+1_pInt) = prm%gdot0 & postResults(c+1) = prm%dot_gamma_0 &
* (sqrt(1.5_pReal) * norm_Mp /(prm%fTaylor * stt%flowstress(of)))**prm%n * (sqrt(1.5_pReal) * norm_Mp /(prm%M * stt%xi(of)))**prm%n
c = c + 1_pInt c = c + 1
end select end select
enddo outputsLoop enddo outputsLoop
end associate end associate
end function plastic_isotropic_postResults end function plastic_isotropic_postResults
@ -496,7 +493,7 @@ subroutine plastic_isotropic_results(instance,group)
integer :: o integer :: o
associate(prm => param(instance), stt => state(instance)) associate(prm => param(instance), stt => state(instance))
outputsLoop: do o = 1_pInt,size(prm%outputID) outputsLoop: do o = 1,size(prm%outputID)
select case(prm%outputID(o)) select case(prm%outputID(o))
end select end select
enddo outputsLoop enddo outputsLoop

139
src/plastic_kinematichardening.f90
View File

@ -7,14 +7,13 @@
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module plastic_kinehardening module plastic_kinehardening
use prec, only: & use prec, only: &
pReal, & pReal
pInt
implicit none implicit none
private private
integer(pInt), dimension(:,:), allocatable, target, public :: & integer, dimension(:,:), allocatable, target, public :: &
plastic_kinehardening_sizePostResult !< size of each post result output plastic_kinehardening_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: & character(len=64), dimension(:,:), allocatable, target, public :: &
plastic_kinehardening_output !< name of each post result output plastic_kinehardening_output !< name of each post result output
enum, bind(c) enum, bind(c)
@ -36,7 +35,7 @@ module plastic_kinehardening
n, & !< stress exponent for slip n, & !< stress exponent for slip
aTolResistance, & aTolResistance, &
aTolShear aTolShear
real(pReal), allocatable, dimension(:) :: & real(pReal), allocatable, dimension(:) :: &
crss0, & !< initial critical shear stress for slip crss0, & !< initial critical shear stress for slip
theta0, & !< initial hardening rate of forward stress for each slip theta0, & !< initial hardening rate of forward stress for each slip
theta1, & !< asymptotic hardening rate of forward stress for each slip theta1, & !< asymptotic hardening rate of forward stress for each slip
@ -45,16 +44,16 @@ module plastic_kinehardening
tau1, & tau1, &
tau1_b, & tau1_b, &
nonSchmidCoeff nonSchmidCoeff
real(pReal), allocatable, dimension(:,:) :: & real(pReal), allocatable, dimension(:,:) :: &
interaction_slipslip !< slip resistance from slip activity interaction_slipslip !< slip resistance from slip activity
real(pReal), allocatable, dimension(:,:,:) :: & real(pReal), allocatable, dimension(:,:,:) :: &
Schmid, & Schmid, &
nonSchmid_pos, & nonSchmid_pos, &
nonSchmid_neg nonSchmid_neg
integer(pInt) :: & integer :: &
totalNslip, & !< total number of active slip system totalNslip, & !< total number of active slip system
of_debug = 0_pInt of_debug = 0
integer(pInt), allocatable, dimension(:) :: & integer, allocatable, dimension(:) :: &
Nslip !< number of active slip systems for each family Nslip !< number of active slip systems for each family
integer(kind(undefined_ID)), allocatable, dimension(:) :: & integer(kind(undefined_ID)), allocatable, dimension(:) :: &
outputID !< ID of each post result output outputID !< ID of each post result output
@ -130,14 +129,14 @@ subroutine plastic_kinehardening_init
use lattice use lattice
implicit none implicit none
integer(pInt) :: & integer :: &
Ninstance, & Ninstance, &
p, i, o, & p, i, o, &
NipcMyPhase, & NipcMyPhase, &
sizeState, sizeDeltaState, sizeDotState, & sizeState, sizeDeltaState, sizeDotState, &
startIndex, endIndex startIndex, endIndex
integer(pInt), dimension(0), parameter :: emptyIntArray = [integer(pInt)::] integer, dimension(0), parameter :: emptyIntArray = [integer::]
real(pReal), dimension(0), parameter :: emptyRealArray = [real(pReal)::] real(pReal), dimension(0), parameter :: emptyRealArray = [real(pReal)::]
character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::] character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
@ -155,7 +154,7 @@ subroutine plastic_kinehardening_init
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) & if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
allocate(plastic_kinehardening_sizePostResult(maxval(phase_Noutput),Ninstance),source=0_pInt) allocate(plastic_kinehardening_sizePostResult(maxval(phase_Noutput),Ninstance),source=0)
allocate(plastic_kinehardening_output(maxval(phase_Noutput),Ninstance)) allocate(plastic_kinehardening_output(maxval(phase_Noutput),Ninstance))
plastic_kinehardening_output = '' plastic_kinehardening_output = ''
@ -164,7 +163,7 @@ subroutine plastic_kinehardening_init
allocate(dotState(Ninstance)) allocate(dotState(Ninstance))
allocate(deltaState(Ninstance)) allocate(deltaState(Ninstance))
do p = 1_pInt, size(phase_plasticityInstance) do p = 1, size(phase_plasticityInstance)
if (phase_plasticity(p) /= PLASTICITY_KINEHARDENING_ID) cycle if (phase_plasticity(p) /= PLASTICITY_KINEHARDENING_ID) cycle
associate(prm => param(phase_plasticityInstance(p)), & associate(prm => param(phase_plasticityInstance(p)), &
dot => dotState(phase_plasticityInstance(p)), & dot => dotState(phase_plasticityInstance(p)), &
@ -191,22 +190,22 @@ subroutine plastic_kinehardening_init
! slip related parameters ! slip related parameters
prm%Nslip = config%getInts('nslip',defaultVal=emptyIntArray) prm%Nslip = config%getInts('nslip',defaultVal=emptyIntArray)
prm%totalNslip = sum(prm%Nslip) prm%totalNslip = sum(prm%Nslip)
slipActive: if (prm%totalNslip > 0_pInt) then slipActive: if (prm%totalNslip > 0) then
prm%Schmid = lattice_SchmidMatrix_slip(prm%Nslip,config%getString('lattice_structure'),& prm%Schmid = lattice_SchmidMatrix_slip(prm%Nslip,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal)) config%getFloat('c/a',defaultVal=0.0_pReal))
if(trim(config%getString('lattice_structure')) == 'bcc') then if(trim(config%getString('lattice_structure')) == 'bcc') then
prm%nonSchmidCoeff = config%getFloats('nonschmid_coefficients',& prm%nonSchmidCoeff = config%getFloats('nonschmid_coefficients',&
defaultVal = emptyRealArray) defaultVal = emptyRealArray)
prm%nonSchmid_pos = lattice_nonSchmidMatrix(prm%Nslip,prm%nonSchmidCoeff,+1_pInt) prm%nonSchmid_pos = lattice_nonSchmidMatrix(prm%Nslip,prm%nonSchmidCoeff,+1)
prm%nonSchmid_neg = lattice_nonSchmidMatrix(prm%Nslip,prm%nonSchmidCoeff,-1_pInt) prm%nonSchmid_neg = lattice_nonSchmidMatrix(prm%Nslip,prm%nonSchmidCoeff,-1)
else else
prm%nonSchmid_pos = prm%Schmid prm%nonSchmid_pos = prm%Schmid
prm%nonSchmid_neg = prm%Schmid prm%nonSchmid_neg = prm%Schmid
endif endif
prm%interaction_SlipSlip = lattice_interaction_SlipBySlip(prm%Nslip, & prm%interaction_SlipSlip = transpose(lattice_interaction_SlipBySlip(prm%Nslip, &
config%getFloats('interaction_slipslip'), & config%getFloats('interaction_slipslip'), &
config%getString('lattice_structure')) config%getString('lattice_structure')))
prm%crss0 = config%getFloats('crss0', requiredSize=size(prm%Nslip)) prm%crss0 = config%getFloats('crss0', requiredSize=size(prm%Nslip))
prm%tau1 = config%getFloats('tau1', requiredSize=size(prm%Nslip)) prm%tau1 = config%getFloats('tau1', requiredSize=size(prm%Nslip))
@ -245,32 +244,32 @@ subroutine plastic_kinehardening_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! exit if any parameter is out of range ! exit if any parameter is out of range
if (extmsg /= '') & if (extmsg /= '') &
call IO_error(211_pInt,ext_msg=trim(extmsg)//'('//PLASTICITY_KINEHARDENING_label//')') call IO_error(211,ext_msg=trim(extmsg)//'('//PLASTICITY_KINEHARDENING_label//')')
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! output pararameters ! output pararameters
outputs = config%getStrings('(output)',defaultVal=emptyStringArray) outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
allocate(prm%outputID(0)) allocate(prm%outputID(0))
do i=1_pInt, size(outputs) do i=1, size(outputs)
outputID = undefined_ID outputID = undefined_ID
select case(outputs(i)) select case(outputs(i))
case ('resistance') case ('resistance')
outputID = merge(crss_ID,undefined_ID,prm%totalNslip>0_pInt) outputID = merge(crss_ID,undefined_ID,prm%totalNslip>0)
case ('accumulatedshear') case ('accumulatedshear')
outputID = merge(accshear_ID,undefined_ID,prm%totalNslip>0_pInt) outputID = merge(accshear_ID,undefined_ID,prm%totalNslip>0)
case ('shearrate') case ('shearrate')
outputID = merge(shearrate_ID,undefined_ID,prm%totalNslip>0_pInt) outputID = merge(shearrate_ID,undefined_ID,prm%totalNslip>0)
case ('resolvedstress') case ('resolvedstress')
outputID = merge(resolvedstress_ID,undefined_ID,prm%totalNslip>0_pInt) outputID = merge(resolvedstress_ID,undefined_ID,prm%totalNslip>0)
case ('backstress') case ('backstress')
outputID = merge(crss_back_ID,undefined_ID,prm%totalNslip>0_pInt) outputID = merge(crss_back_ID,undefined_ID,prm%totalNslip>0)
case ('sense') case ('sense')
outputID = merge(sense_ID,undefined_ID,prm%totalNslip>0_pInt) outputID = merge(sense_ID,undefined_ID,prm%totalNslip>0)
case ('chi0') case ('chi0')
outputID = merge(chi0_ID,undefined_ID,prm%totalNslip>0_pInt) outputID = merge(chi0_ID,undefined_ID,prm%totalNslip>0)
case ('gamma0') case ('gamma0')
outputID = merge(gamma0_ID,undefined_ID,prm%totalNslip>0_pInt) outputID = merge(gamma0_ID,undefined_ID,prm%totalNslip>0)
end select end select
@ -290,25 +289,25 @@ subroutine plastic_kinehardening_init
sizeState = sizeDotState + sizeDeltaState sizeState = sizeDotState + sizeDeltaState
call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,sizeDeltaState, & call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,sizeDeltaState, &
prm%totalNslip,0_pInt,0_pInt) prm%totalNslip,0,0)
plasticState(p)%sizePostResults = sum(plastic_kinehardening_sizePostResult(:,phase_plasticityInstance(p))) plasticState(p)%sizePostResults = sum(plastic_kinehardening_sizePostResult(:,phase_plasticityInstance(p)))
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! locally defined state aliases and initialization of state0 and aTolState ! locally defined state aliases and initialization of state0 and aTolState
startIndex = 1_pInt startIndex = 1
endIndex = prm%totalNslip endIndex = prm%totalNslip
stt%crss => plasticState(p)%state (startIndex:endIndex,:) stt%crss => plasticState(p)%state (startIndex:endIndex,:)
stt%crss = spread(prm%crss0, 2, NipcMyPhase) stt%crss = spread(prm%crss0, 2, NipcMyPhase)
dot%crss => plasticState(p)%dotState(startIndex:endIndex,:) dot%crss => plasticState(p)%dotState(startIndex:endIndex,:)
plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolResistance plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolResistance
startIndex = endIndex + 1_pInt startIndex = endIndex + 1
endIndex = endIndex + prm%totalNslip endIndex = endIndex + prm%totalNslip
stt%crss_back => plasticState(p)%state (startIndex:endIndex,:) stt%crss_back => plasticState(p)%state (startIndex:endIndex,:)
dot%crss_back => plasticState(p)%dotState(startIndex:endIndex,:) dot%crss_back => plasticState(p)%dotState(startIndex:endIndex,:)
plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolResistance plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolResistance
startIndex = endIndex + 1_pInt startIndex = endIndex + 1
endIndex = endIndex + prm%totalNslip endIndex = endIndex + prm%totalNslip
stt%accshear => plasticState(p)%state (startIndex:endIndex,:) stt%accshear => plasticState(p)%state (startIndex:endIndex,:)
dot%accshear => plasticState(p)%dotState(startIndex:endIndex,:) dot%accshear => plasticState(p)%dotState(startIndex:endIndex,:)
@ -318,17 +317,17 @@ subroutine plastic_kinehardening_init
plasticState(p)%accumulatedSlip => plasticState(p)%state(startIndex:endIndex,:) plasticState(p)%accumulatedSlip => plasticState(p)%state(startIndex:endIndex,:)
o = plasticState(p)%offsetDeltaState o = plasticState(p)%offsetDeltaState
startIndex = endIndex + 1_pInt startIndex = endIndex + 1
endIndex = endIndex + prm%totalNslip endIndex = endIndex + prm%totalNslip
stt%sense => plasticState(p)%state (startIndex :endIndex ,:) stt%sense => plasticState(p)%state (startIndex :endIndex ,:)
dlt%sense => plasticState(p)%deltaState(startIndex-o:endIndex-o,:) dlt%sense => plasticState(p)%deltaState(startIndex-o:endIndex-o,:)
startIndex = endIndex + 1_pInt startIndex = endIndex + 1
endIndex = endIndex + prm%totalNslip endIndex = endIndex + prm%totalNslip
stt%chi0 => plasticState(p)%state (startIndex :endIndex ,:) stt%chi0 => plasticState(p)%state (startIndex :endIndex ,:)
dlt%chi0 => plasticState(p)%deltaState(startIndex-o:endIndex-o,:) dlt%chi0 => plasticState(p)%deltaState(startIndex-o:endIndex-o,:)
startIndex = endIndex + 1_pInt startIndex = endIndex + 1
endIndex = endIndex + prm%totalNslip endIndex = endIndex + prm%totalNslip
stt%gamma0 => plasticState(p)%state (startIndex :endIndex ,:) stt%gamma0 => plasticState(p)%state (startIndex :endIndex ,:)
dlt%gamma0 => plasticState(p)%deltaState(startIndex-o:endIndex-o,:) dlt%gamma0 => plasticState(p)%deltaState(startIndex-o:endIndex-o,:)
@ -355,11 +354,11 @@ pure subroutine plastic_kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer(pInt), intent(in) :: & integer, intent(in) :: &
instance, & instance, &
of of
integer(pInt) :: & integer :: &
i,k,l,m,n i,k,l,m,n
real(pReal), dimension(param(instance)%totalNslip) :: & real(pReal), dimension(param(instance)%totalNslip) :: &
gdot_pos,gdot_neg, & gdot_pos,gdot_neg, &
@ -372,9 +371,9 @@ pure subroutine plastic_kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
call kinetics(Mp,instance,of,gdot_pos,gdot_neg,dgdot_dtau_pos,dgdot_dtau_neg) call kinetics(Mp,instance,of,gdot_pos,gdot_neg,dgdot_dtau_pos,dgdot_dtau_neg)
do i = 1_pInt, prm%totalNslip do i = 1, prm%totalNslip
Lp = Lp + (gdot_pos(i)+gdot_neg(i))*prm%Schmid(1:3,1:3,i) Lp = Lp + (gdot_pos(i)+gdot_neg(i))*prm%Schmid(1:3,1:3,i)
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) & forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) & dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ dgdot_dtau_pos(i) * prm%Schmid(k,l,i) * prm%nonSchmid_pos(m,n,i) & + dgdot_dtau_pos(i) * prm%Schmid(k,l,i) * prm%nonSchmid_pos(m,n,i) &
+ dgdot_dtau_neg(i) * prm%Schmid(k,l,i) * prm%nonSchmid_neg(m,n,i) + dgdot_dtau_neg(i) * prm%Schmid(k,l,i) * prm%nonSchmid_neg(m,n,i)
@ -393,12 +392,10 @@ subroutine plastic_kinehardening_dotState(Mp,instance,of)
implicit none implicit none
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer(pInt), intent(in) :: & integer, intent(in) :: &
instance, & instance, &
of of
integer(pInt) :: &
i
real(pReal) :: & real(pReal) :: &
sumGamma sumGamma
real(pReal), dimension(param(instance)%totalNslip) :: & real(pReal), dimension(param(instance)%totalNslip) :: &
@ -411,13 +408,13 @@ subroutine plastic_kinehardening_dotState(Mp,instance,of)
dot%accshear(:,of) = abs(gdot_pos+gdot_neg) dot%accshear(:,of) = abs(gdot_pos+gdot_neg)
sumGamma = sum(stt%accshear(:,of)) sumGamma = sum(stt%accshear(:,of))
do i = 1_pInt, prm%totalNslip
dot%crss(i,of) = dot_product(prm%interaction_SlipSlip(:,i),dot%accshear(:,of)) & dot%crss(:,of) = matmul(prm%interaction_SlipSlip,dot%accshear(:,of)) &
* ( prm%theta1(i) & * ( prm%theta1 &
+ (prm%theta0(i) - prm%theta1(i) + prm%theta0(i)*prm%theta1(i)*sumGamma/prm%tau1(i)) & + (prm%theta0 - prm%theta1 + prm%theta0*prm%theta1*sumGamma/prm%tau1) &
* exp(-sumGamma*prm%theta0(i)/prm%tau1(i)) & * exp(-sumGamma*prm%theta0/prm%tau1) &
) )
enddo
dot%crss_back(:,of) = stt%sense(:,of)*dot%accshear(:,of) * & dot%crss_back(:,of) = stt%sense(:,of)*dot%accshear(:,of) * &
( prm%theta1_b + & ( prm%theta1_b + &
(prm%theta0_b - prm%theta1_b & (prm%theta0_b - prm%theta1_b &
@ -448,7 +445,7 @@ subroutine plastic_kinehardening_deltaState(Mp,instance,of)
implicit none implicit none
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer(pInt), intent(in) :: & integer, intent(in) :: &
instance, & instance, &
of of
@ -464,9 +461,9 @@ subroutine plastic_kinehardening_deltaState(Mp,instance,of)
dEq0(gdot_pos+gdot_neg,1e-10_pReal)) ! current sense of shear direction dEq0(gdot_pos+gdot_neg,1e-10_pReal)) ! current sense of shear direction
#ifdef DEBUG #ifdef DEBUG
if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0_pInt & if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0 &
.and. (of == prm%of_debug & .and. (of == prm%of_debug &
.or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0_pInt)) then .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0)) then
write(6,'(a)') '======= kinehardening delta state =======' write(6,'(a)') '======= kinehardening delta state ======='
write(6,*) sense,state(instance)%sense(:,of) write(6,*) sense,state(instance)%sense(:,of)
endif endif
@ -499,42 +496,42 @@ function plastic_kinehardening_postResults(Mp,instance,of) result(postResults)
implicit none implicit none
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer(pInt), intent(in) :: & integer, intent(in) :: &
instance, & instance, &
of of
real(pReal), dimension(sum(plastic_kinehardening_sizePostResult(:,instance))) :: & real(pReal), dimension(sum(plastic_kinehardening_sizePostResult(:,instance))) :: &
postResults postResults
integer(pInt) :: & integer :: &
o,c,i o,c,i
real(pReal), dimension(param(instance)%totalNslip) :: & real(pReal), dimension(param(instance)%totalNslip) :: &
gdot_pos,gdot_neg gdot_pos,gdot_neg
c = 0_pInt c = 0
associate(prm => param(instance), stt => state(instance)) associate(prm => param(instance), stt => state(instance))
outputsLoop: do o = 1_pInt,size(prm%outputID) outputsLoop: do o = 1,size(prm%outputID)
select case(prm%outputID(o)) select case(prm%outputID(o))
case (crss_ID) case (crss_ID)
postResults(c+1_pInt:c+prm%totalNslip) = stt%crss(:,of) postResults(c+1:c+prm%totalNslip) = stt%crss(:,of)
case(crss_back_ID) case(crss_back_ID)
postResults(c+1_pInt:c+prm%totalNslip) = stt%crss_back(:,of) postResults(c+1:c+prm%totalNslip) = stt%crss_back(:,of)
case (sense_ID) case (sense_ID)
postResults(c+1_pInt:c+prm%totalNslip) = stt%sense(:,of) postResults(c+1:c+prm%totalNslip) = stt%sense(:,of)
case (chi0_ID) case (chi0_ID)
postResults(c+1_pInt:c+prm%totalNslip) = stt%chi0(:,of) postResults(c+1:c+prm%totalNslip) = stt%chi0(:,of)
case (gamma0_ID) case (gamma0_ID)
postResults(c+1_pInt:c+prm%totalNslip) = stt%gamma0(:,of) postResults(c+1:c+prm%totalNslip) = stt%gamma0(:,of)
case (accshear_ID) case (accshear_ID)
postResults(c+1_pInt:c+prm%totalNslip) = stt%accshear(:,of) postResults(c+1:c+prm%totalNslip) = stt%accshear(:,of)
case (shearrate_ID) case (shearrate_ID)
call kinetics(Mp,instance,of,gdot_pos,gdot_neg) call kinetics(Mp,instance,of,gdot_pos,gdot_neg)
postResults(c+1_pInt:c+prm%totalNslip) = gdot_pos+gdot_neg postResults(c+1:c+prm%totalNslip) = gdot_pos+gdot_neg
case (resolvedstress_ID) case (resolvedstress_ID)
do i = 1_pInt, prm%totalNslip do i = 1, prm%totalNslip
postResults(c+i) = math_mul33xx33(Mp,prm%Schmid(1:3,1:3,i)) postResults(c+i) = math_mul33xx33(Mp,prm%Schmid(1:3,1:3,i))
enddo enddo
@ -562,7 +559,7 @@ subroutine plastic_kinehardening_results(instance,group)
integer :: o integer :: o
associate(prm => param(instance), stt => state(instance)) associate(prm => param(instance), stt => state(instance))
outputsLoop: do o = 1_pInt,size(prm%outputID) outputsLoop: do o = 1,size(prm%outputID)
select case(prm%outputID(o)) select case(prm%outputID(o))
end select end select
enddo outputsLoop enddo outputsLoop
@ -591,7 +588,7 @@ pure subroutine kinetics(Mp,instance,of, &
implicit none implicit none
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer(pInt), intent(in) :: & integer, intent(in) :: &
instance, & instance, &
of of
@ -605,14 +602,14 @@ pure subroutine kinetics(Mp,instance,of, &
real(pReal), dimension(param(instance)%totalNslip) :: & real(pReal), dimension(param(instance)%totalNslip) :: &
tau_pos, & tau_pos, &
tau_neg tau_neg
integer(pInt) :: i integer :: i
logical :: nonSchmidActive logical :: nonSchmidActive
associate(prm => param(instance), stt => state(instance)) associate(prm => param(instance), stt => state(instance))
nonSchmidActive = size(prm%nonSchmidCoeff) > 0_pInt nonSchmidActive = size(prm%nonSchmidCoeff) > 0
do i = 1_pInt, prm%totalNslip do i = 1, prm%totalNslip
tau_pos(i) = math_mul33xx33(Mp,prm%nonSchmid_pos(1:3,1:3,i)) - stt%crss_back(i,of) tau_pos(i) = math_mul33xx33(Mp,prm%nonSchmid_pos(1:3,1:3,i)) - stt%crss_back(i,of)
tau_neg(i) = merge(math_mul33xx33(Mp,prm%nonSchmid_neg(1:3,1:3,i)) - stt%crss_back(i,of), & tau_neg(i) = merge(math_mul33xx33(Mp,prm%nonSchmid_neg(1:3,1:3,i)) - stt%crss_back(i,of), &
0.0_pReal, nonSchmidActive) 0.0_pReal, nonSchmidActive)

51
src/plastic_nonlocal.f90
View File

@ -7,7 +7,8 @@
module plastic_nonlocal module plastic_nonlocal
use prec, only: & use prec, only: &
pReal pReal
use future
implicit none implicit none
private private
real(pReal), parameter, private :: & real(pReal), parameter, private :: &
@ -838,8 +839,7 @@ subroutine plastic_nonlocal_dependentState(Fe, Fp, ip, el)
IO_error IO_error
use math, only: & use math, only: &
PI, & PI, &
math_mul33x3, & math_inner, &
math_mul3x3, &
math_inv33 math_inv33
#ifdef DEBUG #ifdef DEBUG
use debug, only: & use debug, only: &
@ -1004,10 +1004,10 @@ subroutine plastic_nonlocal_dependentState(Fe, Fp, ip, el)
neighbor_rhoTotal(2,:,n) = sum(abs(rho_neighbor(:,scr)),2) neighbor_rhoTotal(2,:,n) = sum(abs(rho_neighbor(:,scr)),2)
connection_latticeConf(1:3,n) = & connection_latticeConf(1:3,n) = &
math_mul33x3(invFe, mesh_ipCoordinates(1:3,neighbor_ip,neighbor_el) & matmul(invFe, mesh_ipCoordinates(1:3,neighbor_ip,neighbor_el) &
- mesh_ipCoordinates(1:3,ip,el)) - mesh_ipCoordinates(1:3,ip,el))
normal_latticeConf = math_mul33x3(transpose(invFp), mesh_ipAreaNormal(1:3,n,ip,el)) normal_latticeConf = matmul(transpose(invFp), mesh_ipAreaNormal(1:3,n,ip,el))
if (math_mul3x3(normal_latticeConf,connection_latticeConf(1:3,n)) < 0.0_pReal) & ! neighboring connection points in opposite direction to face normal: must be periodic image if (math_inner(normal_latticeConf,connection_latticeConf(1:3,n)) < 0.0_pReal) & ! neighboring connection points in opposite direction to face normal: must be periodic image
connection_latticeConf(1:3,n) = normal_latticeConf * mesh_ipVolume(ip,el)/mesh_ipArea(n,ip,el) ! instead take the surface normal scaled with the diameter of the cell connection_latticeConf(1:3,n) = normal_latticeConf * mesh_ipVolume(ip,el)/mesh_ipArea(n,ip,el) ! instead take the surface normal scaled with the diameter of the cell
else else
! local neighbor or different lattice structure or different constitution instance -> use central values instead ! local neighbor or different lattice structure or different constitution instance -> use central values instead
@ -1047,7 +1047,7 @@ subroutine plastic_nonlocal_dependentState(Fe, Fp, ip, el)
invConnections = math_inv33(connections) invConnections = math_inv33(connections)
if (all(dEq0(invConnections))) call IO_error(-1,ext_msg='back stress calculation: inversion error') if (all(dEq0(invConnections))) call IO_error(-1,ext_msg='back stress calculation: inversion error')
rhoExcessGradient(c) = math_mul3x3(m(1:3,s,c), math_mul33x3(invConnections,rhoExcessDifferences)) rhoExcessGradient(c) = math_inner(m(1:3,s,c), matmul(invConnections,rhoExcessDifferences))
enddo enddo
! ... plus gradient from deads ... ! ... plus gradient from deads ...
@ -1528,13 +1528,8 @@ subroutine plastic_nonlocal_dotState(Mp, Fe, Fp, Temperature, &
debug_e debug_e
#endif #endif
use math, only: & use math, only: &
#ifdef __PGI math_inner, &
norm2, &
#endif
math_mul3x3, &
math_mul33x3, &
math_mul33xx33, & math_mul33xx33, &
math_mul33x33, &
math_inv33, & math_inv33, &
math_det33, & math_det33, &
PI PI
@ -1756,7 +1751,7 @@ subroutine plastic_nonlocal_dotState(Mp, Fe, Fp, Temperature, &
m(1:3,1:ns,4) = prm%slip_transverse m(1:3,1:ns,4) = prm%slip_transverse
my_Fe = Fe(1:3,1:3,1,ip,el) my_Fe = Fe(1:3,1:3,1,ip,el)
my_F = math_mul33x33(my_Fe, Fp(1:3,1:3,1,ip,el)) my_F = matmul(my_Fe, Fp(1:3,1:3,1,ip,el))
neighbors: do n = 1,theMesh%elem%nIPneighbors neighbors: do n = 1,theMesh%elem%nIPneighbors
@ -1774,7 +1769,7 @@ subroutine plastic_nonlocal_dotState(Mp, Fe, Fp, Temperature, &
if (neighbor_n > 0) then ! if neighbor exists, average deformation gradient if (neighbor_n > 0) then ! if neighbor exists, average deformation gradient
neighbor_instance = phase_plasticityInstance(material_phase(1,neighbor_ip,neighbor_el)) neighbor_instance = phase_plasticityInstance(material_phase(1,neighbor_ip,neighbor_el))
neighbor_Fe = Fe(1:3,1:3,1,neighbor_ip,neighbor_el) neighbor_Fe = Fe(1:3,1:3,1,neighbor_ip,neighbor_el)
neighbor_F = math_mul33x33(neighbor_Fe, Fp(1:3,1:3,1,neighbor_ip,neighbor_el)) neighbor_F = matmul(neighbor_Fe, Fp(1:3,1:3,1,neighbor_ip,neighbor_el))
Favg = 0.5_pReal * (my_F + neighbor_F) Favg = 0.5_pReal * (my_F + neighbor_F)
else ! if no neighbor, take my value as average else ! if no neighbor, take my value as average
Favg = my_F Favg = my_F
@ -1809,9 +1804,9 @@ subroutine plastic_nonlocal_dotState(Mp, Fe, Fp, Temperature, &
where (neighbor_rhoSgl * mesh_ipVolume(neighbor_ip,neighbor_el) ** 0.667_pReal < prm%significantN & where (neighbor_rhoSgl * mesh_ipVolume(neighbor_ip,neighbor_el) ** 0.667_pReal < prm%significantN &
.or. neighbor_rhoSgl < prm%significantRho) & .or. neighbor_rhoSgl < prm%significantRho) &
neighbor_rhoSgl = 0.0_pReal neighbor_rhoSgl = 0.0_pReal
normal_neighbor2me_defConf = math_det33(Favg) * math_mul33x3(math_inv33(transpose(Favg)), & normal_neighbor2me_defConf = math_det33(Favg) * matmul(math_inv33(transpose(Favg)), &
mesh_ipAreaNormal(1:3,neighbor_n,neighbor_ip,neighbor_el)) ! calculate the normal of the interface in (average) deformed configuration (now pointing from my neighbor to me!!!) mesh_ipAreaNormal(1:3,neighbor_n,neighbor_ip,neighbor_el)) ! calculate the normal of the interface in (average) deformed configuration (now pointing from my neighbor to me!!!)
normal_neighbor2me = math_mul33x3(transpose(neighbor_Fe), normal_neighbor2me_defConf) & normal_neighbor2me = matmul(transpose(neighbor_Fe), normal_neighbor2me_defConf) &
/ math_det33(neighbor_Fe) ! interface normal in the lattice configuration of my neighbor / math_det33(neighbor_Fe) ! interface normal in the lattice configuration of my neighbor
area = mesh_ipArea(neighbor_n,neighbor_ip,neighbor_el) * norm2(normal_neighbor2me) area = mesh_ipArea(neighbor_n,neighbor_ip,neighbor_el) * norm2(normal_neighbor2me)
normal_neighbor2me = normal_neighbor2me / norm2(normal_neighbor2me) ! normalize the surface normal to unit length normal_neighbor2me = normal_neighbor2me / norm2(normal_neighbor2me) ! normalize the surface normal to unit length
@ -1819,10 +1814,10 @@ subroutine plastic_nonlocal_dotState(Mp, Fe, Fp, Temperature, &
do t = 1,4 do t = 1,4
c = (t + 1) / 2 c = (t + 1) / 2
topp = t + mod(t,2) - mod(t+1,2) topp = t + mod(t,2) - mod(t+1,2)
if (neighbor_v(s,t) * math_mul3x3(m(1:3,s,t), normal_neighbor2me) > 0.0_pReal & ! flux from my neighbor to me == entering flux for me if (neighbor_v(s,t) * math_inner(m(1:3,s,t), normal_neighbor2me) > 0.0_pReal & ! flux from my neighbor to me == entering flux for me
.and. v(s,t) * neighbor_v(s,t) >= 0.0_pReal ) then ! ... only if no sign change in flux density .and. v(s,t) * neighbor_v(s,t) >= 0.0_pReal ) then ! ... only if no sign change in flux density
lineLength = neighbor_rhoSgl(s,t) * neighbor_v(s,t) & lineLength = neighbor_rhoSgl(s,t) * neighbor_v(s,t) &
* math_mul3x3(m(1:3,s,t), normal_neighbor2me) * area ! positive line length that wants to enter through this interface * math_inner(m(1:3,s,t), normal_neighbor2me) * area ! positive line length that wants to enter through this interface
where (compatibility(c,1:ns,s,n,ip,el) > 0.0_pReal) & ! positive compatibility... where (compatibility(c,1:ns,s,n,ip,el) > 0.0_pReal) & ! positive compatibility...
rhoDotFlux(1:ns,t) = rhoDotFlux(1:ns,t) & rhoDotFlux(1:ns,t) = rhoDotFlux(1:ns,t) &
+ lineLength / mesh_ipVolume(ip,el) & ! ... transferring to equally signed mobile dislocation type + lineLength / mesh_ipVolume(ip,el) & ! ... transferring to equally signed mobile dislocation type
@ -1856,23 +1851,23 @@ subroutine plastic_nonlocal_dotState(Mp, Fe, Fp, Temperature, &
my_v = v my_v = v
normal_me2neighbor_defConf = math_det33(Favg) & normal_me2neighbor_defConf = math_det33(Favg) &
* math_mul33x3(math_inv33(transpose(Favg)), & * matmul(math_inv33(transpose(Favg)), &
mesh_ipAreaNormal(1:3,n,ip,el)) ! calculate the normal of the interface in (average) deformed configuration (pointing from me to my neighbor!!!) mesh_ipAreaNormal(1:3,n,ip,el)) ! calculate the normal of the interface in (average) deformed configuration (pointing from me to my neighbor!!!)
normal_me2neighbor = math_mul33x3(transpose(my_Fe), normal_me2neighbor_defConf) & normal_me2neighbor = matmul(transpose(my_Fe), normal_me2neighbor_defConf) &
/ math_det33(my_Fe) ! interface normal in my lattice configuration / math_det33(my_Fe) ! interface normal in my lattice configuration
area = mesh_ipArea(n,ip,el) * norm2(normal_me2neighbor) area = mesh_ipArea(n,ip,el) * norm2(normal_me2neighbor)
normal_me2neighbor = normal_me2neighbor / norm2(normal_me2neighbor) ! normalize the surface normal to unit length normal_me2neighbor = normal_me2neighbor / norm2(normal_me2neighbor) ! normalize the surface normal to unit length
do s = 1,ns do s = 1,ns
do t = 1,4 do t = 1,4
c = (t + 1) / 2 c = (t + 1) / 2
if (my_v(s,t) * math_mul3x3(m(1:3,s,t), normal_me2neighbor) > 0.0_pReal ) then ! flux from me to my neighbor == leaving flux for me (might also be a pure flux from my mobile density to dead density if interface not at all transmissive) if (my_v(s,t) * math_inner(m(1:3,s,t), normal_me2neighbor) > 0.0_pReal ) then ! flux from me to my neighbor == leaving flux for me (might also be a pure flux from my mobile density to dead density if interface not at all transmissive)
if (my_v(s,t) * neighbor_v(s,t) >= 0.0_pReal) then ! no sign change in flux density if (my_v(s,t) * neighbor_v(s,t) >= 0.0_pReal) then ! no sign change in flux density
transmissivity = sum(compatibility(c,1:ns,s,n,ip,el)**2.0_pReal) ! overall transmissivity from this slip system to my neighbor transmissivity = sum(compatibility(c,1:ns,s,n,ip,el)**2.0_pReal) ! overall transmissivity from this slip system to my neighbor
else ! sign change in flux density means sign change in stress which does not allow for dislocations to arive at the neighbor else ! sign change in flux density means sign change in stress which does not allow for dislocations to arive at the neighbor
transmissivity = 0.0_pReal transmissivity = 0.0_pReal
endif endif
lineLength = my_rhoSgl(s,t) * my_v(s,t) & lineLength = my_rhoSgl(s,t) * my_v(s,t) &
* math_mul3x3(m(1:3,s,t), normal_me2neighbor) * area ! positive line length of mobiles that wants to leave through this interface * math_inner(m(1:3,s,t), normal_me2neighbor) * area ! positive line length of mobiles that wants to leave through this interface
rhoDotFlux(s,t) = rhoDotFlux(s,t) - lineLength / mesh_ipVolume(ip,el) ! subtract dislocation flux from current type rhoDotFlux(s,t) = rhoDotFlux(s,t) - lineLength / mesh_ipVolume(ip,el) ! subtract dislocation flux from current type
rhoDotFlux(s,t+4) = rhoDotFlux(s,t+4) & rhoDotFlux(s,t+4) = rhoDotFlux(s,t+4) &
+ lineLength / mesh_ipVolume(ip,el) * (1.0_pReal - transmissivity) & + lineLength / mesh_ipVolume(ip,el) * (1.0_pReal - transmissivity) &
@ -2017,7 +2012,7 @@ end subroutine plastic_nonlocal_dotState
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine plastic_nonlocal_updateCompatibility(orientation,i,e) subroutine plastic_nonlocal_updateCompatibility(orientation,i,e)
use math, only: & use math, only: &
math_mul3x3, & math_inner, &
math_qRot math_qRot
use rotations, only: & use rotations, only: &
rotation rotation
@ -2134,13 +2129,13 @@ subroutine plastic_nonlocal_updateCompatibility(orientation,i,e)
absoluteMisorientation = rot%asQuaternion() absoluteMisorientation = rot%asQuaternion()
mySlipSystems: do s1 = 1,ns mySlipSystems: do s1 = 1,ns
neighborSlipSystems: do s2 = 1,ns neighborSlipSystems: do s2 = 1,ns
my_compatibility(1,s2,s1,n) = math_mul3x3(prm%slip_normal(1:3,s1), & my_compatibility(1,s2,s1,n) = math_inner(prm%slip_normal(1:3,s1), &
math_qRot(absoluteMisorientation, prm%slip_normal(1:3,s2))) & math_qRot(absoluteMisorientation, prm%slip_normal(1:3,s2))) &
* abs(math_mul3x3(prm%slip_direction(1:3,s1), & * abs(math_inner(prm%slip_direction(1:3,s1), &
math_qRot(absoluteMisorientation, prm%slip_direction(1:3,s2)))) math_qRot(absoluteMisorientation, prm%slip_direction(1:3,s2))))
my_compatibility(2,s2,s1,n) = abs(math_mul3x3(prm%slip_normal(1:3,s1), & my_compatibility(2,s2,s1,n) = abs(math_inner(prm%slip_normal(1:3,s1), &
math_qRot(absoluteMisorientation, prm%slip_normal(1:3,s2)))) & math_qRot(absoluteMisorientation, prm%slip_normal(1:3,s2)))) &
* abs(math_mul3x3(prm%slip_direction(1:3,s1), & * abs(math_inner(prm%slip_direction(1:3,s1), &
math_qRot(absoluteMisorientation, prm%slip_direction(1:3,s2)))) math_qRot(absoluteMisorientation, prm%slip_direction(1:3,s2))))
enddo neighborSlipSystems enddo neighborSlipSystems

160
src/plastic_phenopowerlaw.f90
View File

@ -6,14 +6,13 @@
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module plastic_phenopowerlaw module plastic_phenopowerlaw
use prec, only: & use prec, only: &
pReal, & pReal
pInt
implicit none implicit none
private private
integer(pInt), dimension(:,:), allocatable, target, public :: & integer, dimension(:,:), allocatable, target, public :: &
plastic_phenopowerlaw_sizePostResult !< size of each post result output plastic_phenopowerlaw_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: & character(len=64), dimension(:,:), allocatable, target, public :: &
plastic_phenopowerlaw_output !< name of each post result output plastic_phenopowerlaw_output !< name of each post result output
enum, bind(c) enum, bind(c)
@ -47,27 +46,27 @@ module plastic_phenopowerlaw
aTolResistance, & !< absolute tolerance for integration of xi aTolResistance, & !< absolute tolerance for integration of xi
aTolShear, & !< absolute tolerance for integration of gamma aTolShear, & !< absolute tolerance for integration of gamma
aTolTwinfrac !< absolute tolerance for integration of f aTolTwinfrac !< absolute tolerance for integration of f
real(pReal), allocatable, dimension(:) :: & real(pReal), allocatable, dimension(:) :: &
xi_slip_0, & !< initial critical shear stress for slip xi_slip_0, & !< initial critical shear stress for slip
xi_twin_0, & !< initial critical shear stress for twin xi_twin_0, & !< initial critical shear stress for twin
xi_slip_sat, & !< maximum critical shear stress for slip xi_slip_sat, & !< maximum critical shear stress for slip
nonSchmidCoeff, & nonSchmidCoeff, &
H_int, & !< per family hardening activity (optional) H_int, & !< per family hardening activity (optional)
gamma_twin_char !< characteristic shear for twins gamma_twin_char !< characteristic shear for twins
real(pReal), allocatable, dimension(:,:) :: & real(pReal), allocatable, dimension(:,:) :: &
interaction_SlipSlip, & !< slip resistance from slip activity interaction_SlipSlip, & !< slip resistance from slip activity
interaction_SlipTwin, & !< slip resistance from twin activity interaction_SlipTwin, & !< slip resistance from twin activity
interaction_TwinSlip, & !< twin resistance from slip activity interaction_TwinSlip, & !< twin resistance from slip activity
interaction_TwinTwin !< twin resistance from twin activity interaction_TwinTwin !< twin resistance from twin activity
real(pReal), allocatable, dimension(:,:,:) :: & real(pReal), allocatable, dimension(:,:,:) :: &
Schmid_slip, & Schmid_slip, &
Schmid_twin, & Schmid_twin, &
nonSchmid_pos, & nonSchmid_pos, &
nonSchmid_neg nonSchmid_neg
integer(pInt) :: & integer :: &
totalNslip, & !< total number of active slip system totalNslip, & !< total number of active slip system
totalNtwin !< total number of active twin systems totalNtwin !< total number of active twin systems
integer(pInt), allocatable, dimension(:) :: & integer, allocatable, dimension(:) :: &
Nslip, & !< number of active slip systems for each family Nslip, & !< number of active slip systems for each family
Ntwin !< number of active twin systems for each family Ntwin !< number of active twin systems for each family
integer(kind(undefined_ID)), allocatable, dimension(:) :: & integer(kind(undefined_ID)), allocatable, dimension(:) :: &
@ -131,14 +130,14 @@ subroutine plastic_phenopowerlaw_init
use lattice use lattice
implicit none implicit none
integer(pInt) :: & integer :: &
Ninstance, & Ninstance, &
p, i, & p, i, &
NipcMyPhase, outputSize, & NipcMyPhase, outputSize, &
sizeState, sizeDotState, & sizeState, sizeDotState, &
startIndex, endIndex startIndex, endIndex
integer(pInt), dimension(0), parameter :: emptyIntArray = [integer(pInt)::] integer, dimension(0), parameter :: emptyIntArray = [integer::]
real(pReal), dimension(0), parameter :: emptyRealArray = [real(pReal)::] real(pReal), dimension(0), parameter :: emptyRealArray = [real(pReal)::]
character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::] character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
@ -164,7 +163,7 @@ subroutine plastic_phenopowerlaw_init
allocate(state(Ninstance)) allocate(state(Ninstance))
allocate(dotState(Ninstance)) allocate(dotState(Ninstance))
do p = 1_pInt, size(phase_plasticity) do p = 1, size(phase_plasticity)
if (phase_plasticity(p) /= PLASTICITY_PHENOPOWERLAW_ID) cycle if (phase_plasticity(p) /= PLASTICITY_PHENOPOWERLAW_ID) cycle
associate(prm => param(phase_plasticityInstance(p)), & associate(prm => param(phase_plasticityInstance(p)), &
dot => dotState(phase_plasticityInstance(p)), & dot => dotState(phase_plasticityInstance(p)), &
@ -191,27 +190,27 @@ subroutine plastic_phenopowerlaw_init
! slip related parameters ! slip related parameters
prm%Nslip = config%getInts('nslip',defaultVal=emptyIntArray) prm%Nslip = config%getInts('nslip',defaultVal=emptyIntArray)
prm%totalNslip = sum(prm%Nslip) prm%totalNslip = sum(prm%Nslip)
slipActive: if (prm%totalNslip > 0_pInt) then slipActive: if (prm%totalNslip > 0) then
prm%Schmid_slip = lattice_SchmidMatrix_slip(prm%Nslip,config%getString('lattice_structure'),& prm%Schmid_slip = lattice_SchmidMatrix_slip(prm%Nslip,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal)) config%getFloat('c/a',defaultVal=0.0_pReal))
if(trim(config%getString('lattice_structure')) == 'bcc') then if(trim(config%getString('lattice_structure')) == 'bcc') then
prm%nonSchmidCoeff = config%getFloats('nonschmid_coefficients',& prm%nonSchmidCoeff = config%getFloats('nonschmid_coefficients',&
defaultVal = emptyRealArray) defaultVal = emptyRealArray)
prm%nonSchmid_pos = lattice_nonSchmidMatrix(prm%Nslip,prm%nonSchmidCoeff,+1_pInt) prm%nonSchmid_pos = lattice_nonSchmidMatrix(prm%Nslip,prm%nonSchmidCoeff,+1)
prm%nonSchmid_neg = lattice_nonSchmidMatrix(prm%Nslip,prm%nonSchmidCoeff,-1_pInt) prm%nonSchmid_neg = lattice_nonSchmidMatrix(prm%Nslip,prm%nonSchmidCoeff,-1)
else else
prm%nonSchmid_pos = prm%Schmid_slip prm%nonSchmid_pos = prm%Schmid_slip
prm%nonSchmid_neg = prm%Schmid_slip prm%nonSchmid_neg = prm%Schmid_slip
endif endif
prm%interaction_SlipSlip = lattice_interaction_SlipBySlip(prm%Nslip, & prm%interaction_SlipSlip = transpose(lattice_interaction_SlipBySlip(prm%Nslip, &
config%getFloats('interaction_slipslip'), & config%getFloats('interaction_slipslip'), &
config%getString('lattice_structure')) config%getString('lattice_structure')))
prm%xi_slip_0 = config%getFloats('tau0_slip', requiredSize=size(prm%Nslip)) prm%xi_slip_0 = config%getFloats('tau0_slip', requiredSize=size(prm%Nslip))
prm%xi_slip_sat = config%getFloats('tausat_slip', requiredSize=size(prm%Nslip)) prm%xi_slip_sat = config%getFloats('tausat_slip', requiredSize=size(prm%Nslip))
prm%H_int = config%getFloats('h_int', requiredSize=size(prm%Nslip), & prm%H_int = config%getFloats('h_int', requiredSize=size(prm%Nslip), &
defaultVal=[(0.0_pReal,i=1_pInt,size(prm%Nslip))]) defaultVal=[(0.0_pReal,i=1,size(prm%Nslip))])
prm%gdot0_slip = config%getFloat('gdot0_slip') prm%gdot0_slip = config%getFloat('gdot0_slip')
prm%n_slip = config%getFloat('n_slip') prm%n_slip = config%getFloat('n_slip')
@ -238,12 +237,12 @@ subroutine plastic_phenopowerlaw_init
! twin related parameters ! twin related parameters
prm%Ntwin = config%getInts('ntwin', defaultVal=emptyIntArray) prm%Ntwin = config%getInts('ntwin', defaultVal=emptyIntArray)
prm%totalNtwin = sum(prm%Ntwin) prm%totalNtwin = sum(prm%Ntwin)
twinActive: if (prm%totalNtwin > 0_pInt) then twinActive: if (prm%totalNtwin > 0) then
prm%Schmid_twin = lattice_SchmidMatrix_twin(prm%Ntwin,config%getString('lattice_structure'),& prm%Schmid_twin = lattice_SchmidMatrix_twin(prm%Ntwin,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal)) config%getFloat('c/a',defaultVal=0.0_pReal))
prm%interaction_TwinTwin = lattice_interaction_TwinByTwin(prm%Ntwin,& prm%interaction_TwinTwin = transpose(lattice_interaction_TwinByTwin(prm%Ntwin,&
config%getFloats('interaction_twintwin'), & config%getFloats('interaction_twintwin'), &
config%getString('lattice_structure')) config%getString('lattice_structure')))
prm%gamma_twin_char = lattice_characteristicShear_twin(prm%Ntwin,config%getString('lattice_structure'),& prm%gamma_twin_char = lattice_characteristicShear_twin(prm%Ntwin,config%getString('lattice_structure'),&
config%getFloat('c/a')) config%getFloat('c/a'))
@ -268,56 +267,56 @@ subroutine plastic_phenopowerlaw_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! slip-twin related parameters ! slip-twin related parameters
slipAndTwinActive: if (prm%totalNslip > 0_pInt .and. prm%totalNtwin > 0_pInt) then slipAndTwinActive: if (prm%totalNslip > 0 .and. prm%totalNtwin > 0) then
prm%interaction_SlipTwin = lattice_interaction_SlipByTwin(prm%Nslip,prm%Ntwin,& prm%interaction_SlipTwin = transpose(lattice_interaction_SlipByTwin(prm%Nslip,prm%Ntwin,&
config%getFloats('interaction_sliptwin'), & config%getFloats('interaction_sliptwin'), &
config%getString('lattice_structure')) config%getString('lattice_structure')))
prm%interaction_TwinSlip = lattice_interaction_TwinBySlip(prm%Ntwin,prm%Nslip,& prm%interaction_TwinSlip = transpose(lattice_interaction_TwinBySlip(prm%Ntwin,prm%Nslip,&
config%getFloats('interaction_twinslip'), & config%getFloats('interaction_twinslip'), &
config%getString('lattice_structure')) config%getString('lattice_structure')))
else slipAndTwinActive else slipAndTwinActive
allocate(prm%interaction_SlipTwin(prm%TotalNtwin,prm%TotalNslip)) ! at least one dimension is 0 allocate(prm%interaction_SlipTwin(prm%TotalNslip,prm%TotalNtwin)) ! at least one dimension is 0
allocate(prm%interaction_TwinSlip(prm%TotalNslip,prm%TotalNtwin)) ! at least one dimension is 0 allocate(prm%interaction_TwinSlip(prm%TotalNtwin,prm%TotalNslip)) ! at least one dimension is 0
prm%h0_TwinSlip = 0.0_pReal prm%h0_TwinSlip = 0.0_pReal
endif slipAndTwinActive endif slipAndTwinActive
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! exit if any parameter is out of range ! exit if any parameter is out of range
if (extmsg /= '') & if (extmsg /= '') &
call IO_error(211_pInt,ext_msg=trim(extmsg)//'('//PLASTICITY_PHENOPOWERLAW_label//')') call IO_error(211,ext_msg=trim(extmsg)//'('//PLASTICITY_PHENOPOWERLAW_label//')')
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! output pararameters ! output pararameters
outputs = config%getStrings('(output)',defaultVal=emptyStringArray) outputs = config%getStrings('(output)',defaultVal=emptyStringArray)
allocate(prm%outputID(0)) allocate(prm%outputID(0))
do i=1_pInt, size(outputs) do i=1, size(outputs)
outputID = undefined_ID outputID = undefined_ID
select case(outputs(i)) select case(outputs(i))
case ('resistance_slip') case ('resistance_slip')
outputID = merge(resistance_slip_ID,undefined_ID,prm%totalNslip>0_pInt) outputID = merge(resistance_slip_ID,undefined_ID,prm%totalNslip>0)
outputSize = prm%totalNslip outputSize = prm%totalNslip
case ('accumulatedshear_slip') case ('accumulatedshear_slip')
outputID = merge(accumulatedshear_slip_ID,undefined_ID,prm%totalNslip>0_pInt) outputID = merge(accumulatedshear_slip_ID,undefined_ID,prm%totalNslip>0)
outputSize = prm%totalNslip outputSize = prm%totalNslip
case ('shearrate_slip') case ('shearrate_slip')
outputID = merge(shearrate_slip_ID,undefined_ID,prm%totalNslip>0_pInt) outputID = merge(shearrate_slip_ID,undefined_ID,prm%totalNslip>0)
outputSize = prm%totalNslip outputSize = prm%totalNslip
case ('resolvedstress_slip') case ('resolvedstress_slip')
outputID = merge(resolvedstress_slip_ID,undefined_ID,prm%totalNslip>0_pInt) outputID = merge(resolvedstress_slip_ID,undefined_ID,prm%totalNslip>0)
outputSize = prm%totalNslip outputSize = prm%totalNslip
case ('resistance_twin') case ('resistance_twin')
outputID = merge(resistance_twin_ID,undefined_ID,prm%totalNtwin>0_pInt) outputID = merge(resistance_twin_ID,undefined_ID,prm%totalNtwin>0)
outputSize = prm%totalNtwin outputSize = prm%totalNtwin
case ('accumulatedshear_twin') case ('accumulatedshear_twin')
outputID = merge(accumulatedshear_twin_ID,undefined_ID,prm%totalNtwin>0_pInt) outputID = merge(accumulatedshear_twin_ID,undefined_ID,prm%totalNtwin>0)
outputSize = prm%totalNtwin outputSize = prm%totalNtwin
case ('shearrate_twin') case ('shearrate_twin')
outputID = merge(shearrate_twin_ID,undefined_ID,prm%totalNtwin>0_pInt) outputID = merge(shearrate_twin_ID,undefined_ID,prm%totalNtwin>0)
outputSize = prm%totalNtwin outputSize = prm%totalNtwin
case ('resolvedstress_twin') case ('resolvedstress_twin')
outputID = merge(resolvedstress_twin_ID,undefined_ID,prm%totalNtwin>0_pInt) outputID = merge(resolvedstress_twin_ID,undefined_ID,prm%totalNtwin>0)
outputSize = prm%totalNtwin outputSize = prm%totalNtwin
end select end select
@ -337,27 +336,27 @@ subroutine plastic_phenopowerlaw_init
+ size(['tau_twin ','gamma_twin']) * prm%totalNtwin + size(['tau_twin ','gamma_twin']) * prm%totalNtwin
sizeState = sizeDotState sizeState = sizeDotState
call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,0_pInt, & call material_allocatePlasticState(p,NipcMyPhase,sizeState,sizeDotState,0, &
prm%totalNslip,prm%totalNtwin,0_pInt) prm%totalNslip,prm%totalNtwin,0)
plasticState(p)%sizePostResults = sum(plastic_phenopowerlaw_sizePostResult(:,phase_plasticityInstance(p))) plasticState(p)%sizePostResults = sum(plastic_phenopowerlaw_sizePostResult(:,phase_plasticityInstance(p)))
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! locally defined state aliases and initialization of state0 and aTolState ! locally defined state aliases and initialization of state0 and aTolState
startIndex = 1_pInt startIndex = 1
endIndex = prm%totalNslip endIndex = prm%totalNslip
stt%xi_slip => plasticState(p)%state (startIndex:endIndex,:) stt%xi_slip => plasticState(p)%state (startIndex:endIndex,:)
stt%xi_slip = spread(prm%xi_slip_0, 2, NipcMyPhase) stt%xi_slip = spread(prm%xi_slip_0, 2, NipcMyPhase)
dot%xi_slip => plasticState(p)%dotState(startIndex:endIndex,:) dot%xi_slip => plasticState(p)%dotState(startIndex:endIndex,:)
plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolResistance plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolResistance
startIndex = endIndex + 1_pInt startIndex = endIndex + 1
endIndex = endIndex + prm%totalNtwin endIndex = endIndex + prm%totalNtwin
stt%xi_twin => plasticState(p)%state (startIndex:endIndex,:) stt%xi_twin => plasticState(p)%state (startIndex:endIndex,:)
stt%xi_twin = spread(prm%xi_twin_0, 2, NipcMyPhase) stt%xi_twin = spread(prm%xi_twin_0, 2, NipcMyPhase)
dot%xi_twin => plasticState(p)%dotState(startIndex:endIndex,:) dot%xi_twin => plasticState(p)%dotState(startIndex:endIndex,:)
plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolResistance plasticState(p)%aTolState(startIndex:endIndex) = prm%aTolResistance
startIndex = endIndex + 1_pInt startIndex = endIndex + 1
endIndex = endIndex + prm%totalNslip endIndex = endIndex + prm%totalNslip
stt%gamma_slip => plasticState(p)%state (startIndex:endIndex,:) stt%gamma_slip => plasticState(p)%state (startIndex:endIndex,:)
dot%gamma_slip => plasticState(p)%dotState(startIndex:endIndex,:) dot%gamma_slip => plasticState(p)%dotState(startIndex:endIndex,:)
@ -366,7 +365,7 @@ subroutine plastic_phenopowerlaw_init
plasticState(p)%slipRate => plasticState(p)%dotState(startIndex:endIndex,:) plasticState(p)%slipRate => plasticState(p)%dotState(startIndex:endIndex,:)
plasticState(p)%accumulatedSlip => plasticState(p)%state(startIndex:endIndex,:) plasticState(p)%accumulatedSlip => plasticState(p)%state(startIndex:endIndex,:)
startIndex = endIndex + 1_pInt startIndex = endIndex + 1
endIndex = endIndex + prm%totalNtwin endIndex = endIndex + prm%totalNtwin
stt%gamma_twin => plasticState(p)%state (startIndex:endIndex,:) stt%gamma_twin => plasticState(p)%state (startIndex:endIndex,:)
dot%gamma_twin => plasticState(p)%dotState(startIndex:endIndex,:) dot%gamma_twin => plasticState(p)%dotState(startIndex:endIndex,:)
@ -396,11 +395,11 @@ pure subroutine plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer(pInt), intent(in) :: & integer, intent(in) :: &
instance, & instance, &
of of
integer(pInt) :: & integer :: &
i,k,l,m,n i,k,l,m,n
real(pReal), dimension(param(instance)%totalNslip) :: & real(pReal), dimension(param(instance)%totalNslip) :: &
gdot_slip_pos,gdot_slip_neg, & gdot_slip_pos,gdot_slip_neg, &
@ -414,18 +413,18 @@ pure subroutine plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
associate(prm => param(instance)) associate(prm => param(instance))
call kinetics_slip(Mp,instance,of,gdot_slip_pos,gdot_slip_neg,dgdot_dtauslip_pos,dgdot_dtauslip_neg) call kinetics_slip(Mp,instance,of,gdot_slip_pos,gdot_slip_neg,dgdot_dtauslip_pos,dgdot_dtauslip_neg)
slipSystems: do i = 1_pInt, prm%totalNslip slipSystems: do i = 1, prm%totalNslip
Lp = Lp + (gdot_slip_pos(i)+gdot_slip_neg(i))*prm%Schmid_slip(1:3,1:3,i) Lp = Lp + (gdot_slip_pos(i)+gdot_slip_neg(i))*prm%Schmid_slip(1:3,1:3,i)
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) & forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) & dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ dgdot_dtauslip_pos(i) * prm%Schmid_slip(k,l,i) * prm%nonSchmid_pos(m,n,i) & + dgdot_dtauslip_pos(i) * prm%Schmid_slip(k,l,i) * prm%nonSchmid_pos(m,n,i) &
+ dgdot_dtauslip_neg(i) * prm%Schmid_slip(k,l,i) * prm%nonSchmid_neg(m,n,i) + dgdot_dtauslip_neg(i) * prm%Schmid_slip(k,l,i) * prm%nonSchmid_neg(m,n,i)
enddo slipSystems enddo slipSystems
call kinetics_twin(Mp,instance,of,gdot_twin,dgdot_dtautwin) call kinetics_twin(Mp,instance,of,gdot_twin,dgdot_dtautwin)
twinSystems: do i = 1_pInt, prm%totalNtwin twinSystems: do i = 1, prm%totalNtwin
Lp = Lp + gdot_twin(i)*prm%Schmid_twin(1:3,1:3,i) Lp = Lp + gdot_twin(i)*prm%Schmid_twin(1:3,1:3,i)
forall (k=1_pInt:3_pInt,l=1_pInt:3_pInt,m=1_pInt:3_pInt,n=1_pInt:3_pInt) & forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) & dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
+ dgdot_dtautwin(i)*prm%Schmid_twin(k,l,i)*prm%Schmid_twin(m,n,i) + dgdot_dtautwin(i)*prm%Schmid_twin(k,l,i)*prm%Schmid_twin(m,n,i)
enddo twinSystems enddo twinSystems
@ -443,12 +442,10 @@ subroutine plastic_phenopowerlaw_dotState(Mp,instance,of)
implicit none implicit none
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer(pInt), intent(in) :: & integer, intent(in) :: &
instance, & instance, &
of of
integer(pInt) :: &
i
real(pReal) :: & real(pReal) :: &
c_SlipSlip,c_TwinSlip,c_TwinTwin, & c_SlipSlip,c_TwinSlip,c_TwinTwin, &
xi_slip_sat_offset,& xi_slip_sat_offset,&
@ -483,17 +480,12 @@ subroutine plastic_phenopowerlaw_dotState(Mp,instance,of)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! hardening ! hardening
hardeningSlip: do i = 1_pInt, prm%totalNslip dot%xi_slip(:,of) = c_SlipSlip * left_SlipSlip * &
dot%xi_slip(i,of) = dot_product(prm%interaction_SlipSlip(:,i),right_SlipSlip*dot%gamma_slip(:,of)) & matmul(prm%interaction_SlipSlip,dot%gamma_slip(:,of)*right_SlipSlip) &
* c_SlipSlip * left_SlipSlip(i) & + matmul(prm%interaction_SlipTwin,dot%gamma_twin(:,of))
+ dot_product(prm%interaction_SlipTwin(:,i),dot%gamma_twin(:,of))
enddo hardeningSlip
hardeningTwin: do i = 1_pInt, prm%totalNtwin
dot%xi_twin(i,of) = c_TwinSlip * dot_product(prm%interaction_TwinSlip(:,i),dot%gamma_slip(:,of)) &
+ c_TwinTwin * dot_product(prm%interaction_TwinTwin(:,i),dot%gamma_twin(:,of))
enddo hardeningTwin
dot%xi_twin(:,of) = c_TwinSlip * matmul(prm%interaction_TwinSlip,dot%gamma_slip(:,of)) &
+ c_TwinTwin * matmul(prm%interaction_TwinTwin,dot%gamma_twin(:,of))
end associate end associate
end subroutine plastic_phenopowerlaw_dotState end subroutine plastic_phenopowerlaw_dotState
@ -509,52 +501,52 @@ function plastic_phenopowerlaw_postResults(Mp,instance,of) result(postResults)
implicit none implicit none
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer(pInt), intent(in) :: & integer, intent(in) :: &
instance, & instance, &
of of
real(pReal), dimension(sum(plastic_phenopowerlaw_sizePostResult(:,instance))) :: & real(pReal), dimension(sum(plastic_phenopowerlaw_sizePostResult(:,instance))) :: &
postResults postResults
integer(pInt) :: & integer :: &
o,c,i o,c,i
real(pReal), dimension(param(instance)%totalNslip) :: & real(pReal), dimension(param(instance)%totalNslip) :: &
gdot_slip_pos,gdot_slip_neg gdot_slip_pos,gdot_slip_neg
c = 0_pInt c = 0
associate(prm => param(instance), stt => state(instance)) associate(prm => param(instance), stt => state(instance))
outputsLoop: do o = 1_pInt,size(prm%outputID) outputsLoop: do o = 1,size(prm%outputID)
select case(prm%outputID(o)) select case(prm%outputID(o))
case (resistance_slip_ID) case (resistance_slip_ID)
postResults(c+1_pInt:c+prm%totalNslip) = stt%xi_slip(1:prm%totalNslip,of) postResults(c+1:c+prm%totalNslip) = stt%xi_slip(1:prm%totalNslip,of)
c = c + prm%totalNslip c = c + prm%totalNslip
case (accumulatedshear_slip_ID) case (accumulatedshear_slip_ID)
postResults(c+1_pInt:c+prm%totalNslip) = stt%gamma_slip(1:prm%totalNslip,of) postResults(c+1:c+prm%totalNslip) = stt%gamma_slip(1:prm%totalNslip,of)
c = c + prm%totalNslip c = c + prm%totalNslip
case (shearrate_slip_ID) case (shearrate_slip_ID)
call kinetics_slip(Mp,instance,of,gdot_slip_pos,gdot_slip_neg) call kinetics_slip(Mp,instance,of,gdot_slip_pos,gdot_slip_neg)
postResults(c+1_pInt:c+prm%totalNslip) = gdot_slip_pos+gdot_slip_neg postResults(c+1:c+prm%totalNslip) = gdot_slip_pos+gdot_slip_neg
c = c + prm%totalNslip c = c + prm%totalNslip
case (resolvedstress_slip_ID) case (resolvedstress_slip_ID)
do i = 1_pInt, prm%totalNslip do i = 1, prm%totalNslip
postResults(c+i) = math_mul33xx33(Mp,prm%Schmid_slip(1:3,1:3,i)) postResults(c+i) = math_mul33xx33(Mp,prm%Schmid_slip(1:3,1:3,i))
enddo enddo
c = c + prm%totalNslip c = c + prm%totalNslip
case (resistance_twin_ID) case (resistance_twin_ID)
postResults(c+1_pInt:c+prm%totalNtwin) = stt%xi_twin(1:prm%totalNtwin,of) postResults(c+1:c+prm%totalNtwin) = stt%xi_twin(1:prm%totalNtwin,of)
c = c + prm%totalNtwin c = c + prm%totalNtwin
case (accumulatedshear_twin_ID) case (accumulatedshear_twin_ID)
postResults(c+1_pInt:c+prm%totalNtwin) = stt%gamma_twin(1:prm%totalNtwin,of) postResults(c+1:c+prm%totalNtwin) = stt%gamma_twin(1:prm%totalNtwin,of)
c = c + prm%totalNtwin c = c + prm%totalNtwin
case (shearrate_twin_ID) case (shearrate_twin_ID)
call kinetics_twin(Mp,instance,of,postResults(c+1_pInt:c+prm%totalNtwin)) call kinetics_twin(Mp,instance,of,postResults(c+1:c+prm%totalNtwin))
c = c + prm%totalNtwin c = c + prm%totalNtwin
case (resolvedstress_twin_ID) case (resolvedstress_twin_ID)
do i = 1_pInt, prm%totalNtwin do i = 1, prm%totalNtwin
postResults(c+i) = math_mul33xx33(Mp,prm%Schmid_twin(1:3,1:3,i)) postResults(c+i) = math_mul33xx33(Mp,prm%Schmid_twin(1:3,1:3,i))
enddo enddo
c = c + prm%totalNtwin c = c + prm%totalNtwin
@ -580,7 +572,7 @@ subroutine plastic_phenopowerlaw_results(instance,group)
integer :: o integer :: o
associate(prm => param(instance), stt => state(instance)) associate(prm => param(instance), stt => state(instance))
outputsLoop: do o = 1_pInt,size(prm%outputID) outputsLoop: do o = 1,size(prm%outputID)
select case(prm%outputID(o)) select case(prm%outputID(o))
case (resistance_slip_ID) case (resistance_slip_ID)
call results_writeVectorDataset(group,stt%xi_slip,'xi_slip','Pa') call results_writeVectorDataset(group,stt%xi_slip,'xi_slip','Pa')
@ -612,7 +604,7 @@ pure subroutine kinetics_slip(Mp,instance,of, &
implicit none implicit none
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer(pInt), intent(in) :: & integer, intent(in) :: &
instance, & instance, &
of of
@ -626,14 +618,14 @@ pure subroutine kinetics_slip(Mp,instance,of, &
real(pReal), dimension(param(instance)%totalNslip) :: & real(pReal), dimension(param(instance)%totalNslip) :: &
tau_slip_pos, & tau_slip_pos, &
tau_slip_neg tau_slip_neg
integer(pInt) :: i integer :: i
logical :: nonSchmidActive logical :: nonSchmidActive
associate(prm => param(instance), stt => state(instance)) associate(prm => param(instance), stt => state(instance))
nonSchmidActive = size(prm%nonSchmidCoeff) > 0_pInt nonSchmidActive = size(prm%nonSchmidCoeff) > 0
do i = 1_pInt, prm%totalNslip do i = 1, prm%totalNslip
tau_slip_pos(i) = math_mul33xx33(Mp,prm%nonSchmid_pos(1:3,1:3,i)) tau_slip_pos(i) = math_mul33xx33(Mp,prm%nonSchmid_pos(1:3,1:3,i))
tau_slip_neg(i) = merge(math_mul33xx33(Mp,prm%nonSchmid_neg(1:3,1:3,i)), & tau_slip_neg(i) = merge(math_mul33xx33(Mp,prm%nonSchmid_neg(1:3,1:3,i)), &
0.0_pReal, nonSchmidActive) 0.0_pReal, nonSchmidActive)
@ -689,7 +681,7 @@ pure subroutine kinetics_twin(Mp,instance,of,&
implicit none implicit none
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< Mandel stress Mp !< Mandel stress
integer(pInt), intent(in) :: & integer, intent(in) :: &
instance, & instance, &
of of
@ -700,11 +692,11 @@ pure subroutine kinetics_twin(Mp,instance,of,&
real(pReal), dimension(param(instance)%totalNtwin) :: & real(pReal), dimension(param(instance)%totalNtwin) :: &
tau_twin tau_twin
integer(pInt) :: i integer :: i
associate(prm => param(instance), stt => state(instance)) associate(prm => param(instance), stt => state(instance))
do i = 1_pInt, prm%totalNtwin do i = 1, prm%totalNtwin
tau_twin(i) = math_mul33xx33(Mp,prm%Schmid_twin(1:3,1:3,i)) tau_twin(i) = math_mul33xx33(Mp,prm%Schmid_twin(1:3,1:3,i))
enddo enddo

13
src/quaternions.f90
View File

@ -36,6 +36,7 @@
module quaternions module quaternions
use prec, only: & use prec, only: &
pReal pReal
use future
implicit none implicit none
public public
@ -354,10 +355,6 @@ end function pow_quat__
!> ToDo: Lacks any check for invalid operations !> ToDo: Lacks any check for invalid operations
!--------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------
type(quaternion) elemental function exp__(self) type(quaternion) elemental function exp__(self)
#ifdef __PGI
use math, only: &
norm2
#endif
implicit none implicit none
class(quaternion), intent(in) :: self class(quaternion), intent(in) :: self
@ -378,10 +375,6 @@ end function exp__
!> ToDo: Lacks any check for invalid operations !> ToDo: Lacks any check for invalid operations
!--------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------
type(quaternion) elemental function log__(self) type(quaternion) elemental function log__(self)
#ifdef __PGI
use math, only: &
norm2
#endif
implicit none implicit none
class(quaternion), intent(in) :: self class(quaternion), intent(in) :: self
@ -401,10 +394,6 @@ end function log__
!> norm of a quaternion !> norm of a quaternion
!--------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------
real(pReal) elemental function abs__(a) real(pReal) elemental function abs__(a)
#ifdef __PGI
use math, only: &
norm2
#endif
implicit none implicit none
class(quaternion), intent(in) :: a class(quaternion), intent(in) :: a

1233
src/rotations.f90
View File

File diff suppressed because it is too large Load Diff

8
src/source_damage_anisoBrittle.f90
View File

@ -38,6 +38,8 @@ module source_damage_anisoBrittle
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
critDisp, & critDisp, &
critLoad critLoad
real(pReal), dimension(:,:,:,:), allocatable :: &
cleavage_systems
integer(pInt) :: & integer(pInt) :: &
totalNcleavage totalNcleavage
integer(pInt), dimension(:), allocatable :: & integer(pInt), dimension(:), allocatable :: &
@ -86,6 +88,7 @@ subroutine source_damage_anisoBrittle_init
config_phase, & config_phase, &
material_Nphase material_Nphase
use lattice, only: & use lattice, only: &
lattice_SchmidMatrix_cleavage, &
lattice_maxNcleavageFamily lattice_maxNcleavageFamily
implicit none implicit none
@ -148,6 +151,9 @@ subroutine source_damage_anisoBrittle_init
prm%critDisp = config%getFloats('anisobrittle_criticaldisplacement',requiredSize=size(prm%Ncleavage)) prm%critDisp = config%getFloats('anisobrittle_criticaldisplacement',requiredSize=size(prm%Ncleavage))
prm%critLoad = config%getFloats('anisobrittle_criticalload', requiredSize=size(prm%Ncleavage)) prm%critLoad = config%getFloats('anisobrittle_criticalload', requiredSize=size(prm%Ncleavage))
prm%cleavage_systems = lattice_SchmidMatrix_cleavage (prm%Ncleavage,config%getString('lattice_structure'),&
config%getFloat('c/a',defaultVal=0.0_pReal))
! expand: family => system ! expand: family => system
prm%critDisp = math_expand(prm%critDisp, prm%Ncleavage) prm%critDisp = math_expand(prm%critDisp, prm%Ncleavage)
@ -244,12 +250,14 @@ subroutine source_damage_anisoBrittle_dotState(S, ipc, ip, el)
do f = 1_pInt,lattice_maxNcleavageFamily do f = 1_pInt,lattice_maxNcleavageFamily
index_myFamily = sum(lattice_NcleavageSystem(1:f-1_pInt,phase)) ! at which index starts my family index_myFamily = sum(lattice_NcleavageSystem(1:f-1_pInt,phase)) ! at which index starts my family
do i = 1_pInt,source_damage_anisoBrittle_Ncleavage(f,instance) ! process each (active) cleavage system in family do i = 1_pInt,source_damage_anisoBrittle_Ncleavage(f,instance) ! process each (active) cleavage system in family
traction_d = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,1,index_myFamily+i,phase)) traction_d = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,1,index_myFamily+i,phase))
traction_t = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,2,index_myFamily+i,phase)) traction_t = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,2,index_myFamily+i,phase))
traction_n = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,3,index_myFamily+i,phase)) traction_n = math_mul33xx33(S,lattice_Scleavage(1:3,1:3,3,index_myFamily+i,phase))
traction_crit = param(instance)%critLoad(index)* & traction_crit = param(instance)%critLoad(index)* &
damage(homog)%p(damageOffset)*damage(homog)%p(damageOffset) damage(homog)%p(damageOffset)*damage(homog)%p(damageOffset)
sourceState(phase)%p(sourceOffset)%dotState(1,constituent) = & sourceState(phase)%p(sourceOffset)%dotState(1,constituent) = &
sourceState(phase)%p(sourceOffset)%dotState(1,constituent) + & sourceState(phase)%p(sourceOffset)%dotState(1,constituent) + &
param(instance)%sdot_0* & param(instance)%sdot_0* &

7
src/source_damage_isoBrittle.f90
View File

@ -174,8 +174,6 @@ subroutine source_damage_isoBrittle_deltaState(C, Fe, ipc, ip, el)
sourceState sourceState
use math, only : & use math, only : &
math_sym33to6, & math_sym33to6, &
math_mul33x33, &
math_mul66x6, &
math_I3 math_I3
implicit none implicit none
@ -200,9 +198,10 @@ subroutine source_damage_isoBrittle_deltaState(C, Fe, ipc, ip, el)
sourceOffset = source_damage_isoBrittle_offset(phase) sourceOffset = source_damage_isoBrittle_offset(phase)
strain = 0.5_pReal*math_sym33to6(math_mul33x33(transpose(Fe),Fe)-math_I3) strain = 0.5_pReal*math_sym33to6(matmul(transpose(Fe),Fe)-math_I3)
strainenergy = 2.0_pReal*sum(strain*math_mul66x6(C,strain))/param(instance)%critStrainEnergy strainenergy = 2.0_pReal*sum(strain*matmul(C,strain))/param(instance)%critStrainEnergy
! ToDo: check strainenergy = 2.0_pReal*dot_product(strain,matmul(C,strain))/param(instance)%critStrainEnergy
if (strainenergy > sourceState(phase)%p(sourceOffset)%subState0(1,constituent)) then if (strainenergy > sourceState(phase)%p(sourceOffset)%subState0(1,constituent)) then
sourceState(phase)%p(sourceOffset)%deltaState(1,constituent) = & sourceState(phase)%p(sourceOffset)%deltaState(1,constituent) = &

194
src/source_thermal_dissipation.f90
View File

@ -5,38 +5,33 @@
!> @details to be done !> @details to be done
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module source_thermal_dissipation module source_thermal_dissipation
use prec, only: & use prec, only: &
pReal, & pReal
pInt
implicit none
implicit none private
private integer, dimension(:), allocatable, public, protected :: &
integer(pInt), dimension(:), allocatable, public, protected :: & source_thermal_dissipation_offset, & !< which source is my current thermal dissipation mechanism?
source_thermal_dissipation_offset, & !< which source is my current thermal dissipation mechanism? source_thermal_dissipation_instance !< instance of thermal dissipation source mechanism
source_thermal_dissipation_instance !< instance of thermal dissipation source mechanism
integer, dimension(:,:), allocatable, target, public :: &
integer(pInt), dimension(:,:), allocatable, target, public :: & source_thermal_dissipation_sizePostResult !< size of each post result output
source_thermal_dissipation_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: &
character(len=64), dimension(:,:), allocatable, target, public :: & source_thermal_dissipation_output !< name of each post result output
source_thermal_dissipation_output !< name of each post result output
type, private :: tParameters !< container type for internal constitutive parameters
real(pReal), dimension(:), allocatable, private :: & real(pReal) :: &
source_thermal_dissipation_coldworkCoeff kappa
end type tParameters
type, private :: tParameters !< container type for internal constitutive parameters type(tParameters), dimension(:), allocatable, private :: param !< containers of constitutive parameters (len Ninstance)
real(pReal) :: &
coldworkCoeff
end type tParameters public :: &
source_thermal_dissipation_init, &
type(tParameters), dimension(:), allocatable, private :: param !< containers of constitutive parameters (len Ninstance) source_thermal_dissipation_getRateAndItsTangent
public :: &
source_thermal_dissipation_init, &
source_thermal_dissipation_getRateAndItsTangent
contains contains
@ -45,61 +40,60 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks !> @details reads in material parameters, allocates arrays, and does sanity checks
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine source_thermal_dissipation_init subroutine source_thermal_dissipation_init
use debug, only: & use debug, only: &
debug_level,& debug_level,&
debug_constitutive,& debug_constitutive,&
debug_levelBasic debug_levelBasic
use material, only: & use material, only: &
material_allocateSourceState, & material_allocateSourceState, &
phase_source, & phase_source, &
phase_Nsources, & phase_Nsources, &
phase_Noutput, & phase_Noutput, &
SOURCE_thermal_dissipation_label, & SOURCE_thermal_dissipation_label, &
SOURCE_thermal_dissipation_ID, & SOURCE_thermal_dissipation_ID, &
material_phase, & material_phase
sourceState use config, only: &
use config, only: & config_phase, &
config_phase, & material_Nphase
material_Nphase
implicit none
integer(pInt) :: Ninstance,instance,source,sourceOffset
integer(pInt) :: NofMyPhase,p
write(6,'(/,a)') ' <<<+- source_'//SOURCE_thermal_dissipation_label//' init -+>>>'
Ninstance = int(count(phase_source == SOURCE_thermal_dissipation_ID),pInt) implicit none
if (Ninstance == 0_pInt) return integer :: Ninstance,instance,source,sourceOffset
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) & integer :: NofMyPhase,p
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
allocate(source_thermal_dissipation_offset(material_Nphase), source=0_pInt) write(6,'(/,a)') ' <<<+- source_'//SOURCE_thermal_dissipation_label//' init -+>>>'
allocate(source_thermal_dissipation_instance(material_Nphase), source=0_pInt)
do p = 1, material_Nphase
source_thermal_dissipation_instance(p) = count(phase_source(:,1:p) == SOURCE_thermal_dissipation_ID)
do source = 1, phase_Nsources(p)
if (phase_source(source,p) == SOURCE_thermal_dissipation_ID) &
source_thermal_dissipation_offset(p) = source
enddo
enddo
allocate(source_thermal_dissipation_sizePostResult(maxval(phase_Noutput),Ninstance),source=0_pInt)
allocate(source_thermal_dissipation_output (maxval(phase_Noutput),Ninstance))
source_thermal_dissipation_output = ''
allocate(source_thermal_dissipation_coldworkCoeff(Ninstance), source=0.0_pReal)
do p=1, size(config_phase)
if (all(phase_source(:,p) /= SOURCE_THERMAL_DISSIPATION_ID)) cycle
instance = source_thermal_dissipation_instance(p)
source_thermal_dissipation_coldworkCoeff(instance) = config_phase(p)%getFloat('dissipation_coldworkcoeff')
NofMyPhase=count(material_phase==p)
sourceOffset = source_thermal_dissipation_offset(p)
call material_allocateSourceState(p,sourceOffset,NofMyPhase,0_pInt,0_pInt,0_pInt)
enddo
Ninstance = count(phase_source == SOURCE_thermal_dissipation_ID)
if (Ninstance == 0) return
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
allocate(source_thermal_dissipation_offset(material_Nphase), source=0)
allocate(source_thermal_dissipation_instance(material_Nphase), source=0)
allocate(param(Ninstance))
do p = 1, material_Nphase
source_thermal_dissipation_instance(p) = count(phase_source(:,1:p) == SOURCE_thermal_dissipation_ID)
do source = 1, phase_Nsources(p)
if (phase_source(source,p) == SOURCE_thermal_dissipation_ID) &
source_thermal_dissipation_offset(p) = source
enddo
enddo
allocate(source_thermal_dissipation_sizePostResult(maxval(phase_Noutput),Ninstance),source=0)
allocate(source_thermal_dissipation_output (maxval(phase_Noutput),Ninstance))
source_thermal_dissipation_output = ''
do p=1, size(config_phase)
if (all(phase_source(:,p) /= SOURCE_THERMAL_DISSIPATION_ID)) cycle
instance = source_thermal_dissipation_instance(p)
param(instance)%kappa = config_phase(p)%getFloat('dissipation_coldworkcoeff')
NofMyPhase=count(material_phase==p)
sourceOffset = source_thermal_dissipation_offset(p)
call material_allocateSourceState(p,sourceOffset,NofMyPhase,0,0,0)
enddo
end subroutine source_thermal_dissipation_init end subroutine source_thermal_dissipation_init
@ -109,23 +103,23 @@ end subroutine source_thermal_dissipation_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine source_thermal_dissipation_getRateAndItsTangent(TDot, dTDOT_dT, Tstar, Lp, phase) subroutine source_thermal_dissipation_getRateAndItsTangent(TDot, dTDOT_dT, Tstar, Lp, phase)
implicit none implicit none
integer(pInt), intent(in) :: & integer, intent(in) :: &
phase phase
real(pReal), intent(in), dimension(3,3) :: & real(pReal), intent(in), dimension(3,3) :: &
Tstar Tstar
real(pReal), intent(in), dimension(3,3) :: & real(pReal), intent(in), dimension(3,3) :: &
Lp Lp
real(pReal), intent(out) :: & real(pReal), intent(out) :: &
TDot, & TDot, &
dTDOT_dT dTDOT_dT
integer(pInt) :: & integer :: &
instance instance
instance = source_thermal_dissipation_instance(phase)
TDot = source_thermal_dissipation_coldworkCoeff(instance)*sum(abs(Tstar*Lp)) instance = source_thermal_dissipation_instance(phase)
dTDOT_dT = 0.0_pReal
TDot = param(instance)%kappa*sum(abs(Tstar*Lp))
dTDOT_dT = 0.0_pReal
end subroutine source_thermal_dissipation_getRateAndItsTangent end subroutine source_thermal_dissipation_getRateAndItsTangent

135
src/source_thermal_externalheat.f90
View File

@ -6,29 +6,28 @@
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module source_thermal_externalheat module source_thermal_externalheat
use prec, only: & use prec, only: &
pReal, & pReal
pInt
implicit none implicit none
private private
integer(pInt), dimension(:), allocatable, public, protected :: & integer, dimension(:), allocatable, public, protected :: &
source_thermal_externalheat_offset, & !< which source is my current thermal dissipation mechanism? source_thermal_externalheat_offset, & !< which source is my current thermal dissipation mechanism?
source_thermal_externalheat_instance !< instance of thermal dissipation source mechanism source_thermal_externalheat_instance !< instance of thermal dissipation source mechanism
integer(pInt), dimension(:,:), allocatable, target, public :: & integer, dimension(:,:), allocatable, target, public :: &
source_thermal_externalheat_sizePostResult !< size of each post result output source_thermal_externalheat_sizePostResult !< size of each post result output
character(len=64), dimension(:,:), allocatable, target, public :: & character(len=64), dimension(:,:), allocatable, target, public :: &
source_thermal_externalheat_output !< name of each post result output source_thermal_externalheat_output !< name of each post result output
integer(pInt), dimension(:), allocatable, target, public :: & integer, dimension(:), allocatable, target, public :: &
source_thermal_externalheat_Noutput !< number of outputs per instance of this source source_thermal_externalheat_Noutput !< number of outputs per instance of this source
type, private :: tParameters !< container type for internal constitutive parameters type, private :: tParameters !< container type for internal constitutive parameters
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
time, & time, &
heat_rate heat_rate
integer(pInt) :: & integer :: &
nIntervals nIntervals
end type tParameters end type tParameters
@ -66,20 +65,18 @@ subroutine source_thermal_externalheat_init
implicit none implicit none
real(pReal), allocatable, dimension(:) :: tempVar integer :: maxNinstance,instance,source,sourceOffset,NofMyPhase,p
integer(pInt) :: maxNinstance,instance,source,sourceOffset
integer(pInt) :: NofMyPhase,p
write(6,'(/,a)') ' <<<+- source_'//SOURCE_thermal_externalheat_label//' init -+>>>' write(6,'(/,a)') ' <<<+- source_'//SOURCE_thermal_externalheat_label//' init -+>>>'
maxNinstance = int(count(phase_source == SOURCE_thermal_externalheat_ID),pInt) maxNinstance = count(phase_source == SOURCE_thermal_externalheat_ID)
if (maxNinstance == 0_pInt) return if (maxNinstance == 0) return
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0_pInt) & if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance write(6,'(a16,1x,i5,/)') '# instances:',maxNinstance
allocate(source_thermal_externalheat_offset(material_Nphase), source=0_pInt) allocate(source_thermal_externalheat_offset(material_Nphase), source=0)
allocate(source_thermal_externalheat_instance(material_Nphase), source=0_pInt) allocate(source_thermal_externalheat_instance(material_Nphase), source=0)
do p = 1, material_Nphase do p = 1, material_Nphase
source_thermal_externalheat_instance(p) = count(phase_source(:,1:p) == SOURCE_thermal_externalheat_ID) source_thermal_externalheat_instance(p) = count(phase_source(:,1:p) == SOURCE_thermal_externalheat_ID)
@ -89,10 +86,10 @@ subroutine source_thermal_externalheat_init
enddo enddo
enddo enddo
allocate(source_thermal_externalheat_sizePostResult(maxval(phase_Noutput),maxNinstance),source=0_pInt) allocate(source_thermal_externalheat_sizePostResult(maxval(phase_Noutput),maxNinstance),source=0)
allocate(source_thermal_externalheat_output (maxval(phase_Noutput),maxNinstance)) allocate(source_thermal_externalheat_output (maxval(phase_Noutput),maxNinstance))
source_thermal_externalheat_output = '' source_thermal_externalheat_output = ''
allocate(source_thermal_externalheat_Noutput(maxNinstance), source=0_pInt) allocate(source_thermal_externalheat_Noutput(maxNinstance), source=0)
allocate(param(maxNinstance)) allocate(param(maxNinstance))
@ -102,15 +99,13 @@ subroutine source_thermal_externalheat_init
sourceOffset = source_thermal_externalheat_offset(p) sourceOffset = source_thermal_externalheat_offset(p)
NofMyPhase=count(material_phase==p) NofMyPhase=count(material_phase==p)
tempVar = config_phase(p)%getFloats('externalheat_time') param(instance)%time = config_phase(p)%getFloats('externalheat_time')
param(instance)%nIntervals = size(tempVar) - 1_pInt param(instance)%nIntervals = size(param(instance)%time) - 1
param(instance)%time= tempVar
tempVar = config_phase(p)%getFloats('externalheat_rate',requiredSize = size(tempVar)) param(instance)%heat_rate = config_phase(p)%getFloats('externalheat_rate',requiredSize = size(param(instance)%time))
param(instance)%heat_rate = tempVar
call material_allocateSourceState(p,sourceOffset,NofMyPhase,1_pInt,1_pInt,0_pInt) call material_allocateSourceState(p,sourceOffset,NofMyPhase,1,1,0)
enddo enddo
@ -121,64 +116,58 @@ end subroutine source_thermal_externalheat_init
!> @brief rate of change of state !> @brief rate of change of state
!> @details state only contains current time to linearly interpolate given heat powers !> @details state only contains current time to linearly interpolate given heat powers
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine source_thermal_externalheat_dotState(ipc, ip, el) subroutine source_thermal_externalheat_dotState(phase, of)
use material, only: & use material, only: &
phaseAt, phasememberAt, & sourceState
sourceState
implicit none
integer(pInt), intent(in) :: &
ipc, & !< component-ID of integration point
ip, & !< integration point
el !< element
integer(pInt) :: &
phase, &
constituent, &
sourceOffset
phase = phaseAt(ipc,ip,el)
constituent = phasememberAt(ipc,ip,el)
sourceOffset = source_thermal_externalheat_offset(phase)
sourceState(phase)%p(sourceOffset)%dotState(1,constituent) = 1.0_pReal ! state is current time implicit none
integer, intent(in) :: &
phase, &
of
integer :: &
sourceOffset
sourceOffset = source_thermal_externalheat_offset(phase)
sourceState(phase)%p(sourceOffset)%dotState(1,of) = 1.0_pReal ! state is current time
end subroutine source_thermal_externalheat_dotState end subroutine source_thermal_externalheat_dotState
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief returns local heat generation rate !> @brief returns local heat generation rate
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine source_thermal_externalheat_getRateAndItsTangent(TDot, dTDot_dT, phase, constituent) subroutine source_thermal_externalheat_getRateAndItsTangent(TDot, dTDot_dT, phase, of)
use material, only: & use material, only: &
sourceState sourceState
implicit none implicit none
integer(pInt), intent(in) :: & integer, intent(in) :: &
phase, & phase, &
constituent of
real(pReal), intent(out) :: & real(pReal), intent(out) :: &
TDot, & TDot, &
dTDot_dT dTDot_dT
integer(pInt) :: & integer :: &
instance, sourceOffset, interval instance, sourceOffset, interval
real(pReal) :: & real(pReal) :: &
frac_time frac_time
instance = source_thermal_externalheat_instance(phase) instance = source_thermal_externalheat_instance(phase)
sourceOffset = source_thermal_externalheat_offset(phase) sourceOffset = source_thermal_externalheat_offset(phase)
do interval = 1, param(instance)%nIntervals ! scan through all rate segments do interval = 1, param(instance)%nIntervals ! scan through all rate segments
frac_time = (sourceState(phase)%p(sourceOffset)%state(1,constituent) - & frac_time = (sourceState(phase)%p(sourceOffset)%state(1,of) - &
param(instance)%time(interval)) / & param(instance)%time(interval)) / &
(param(instance)%time(interval+1) - & (param(instance)%time(interval+1) - &
param(instance)%time(interval)) ! fractional time within segment param(instance)%time(interval)) ! fractional time within segment
if ( (frac_time < 0.0_pReal .and. interval == 1) & if ( (frac_time < 0.0_pReal .and. interval == 1) &
.or. (frac_time >= 1.0_pReal .and. interval == param(instance)%nIntervals) & .or. (frac_time >= 1.0_pReal .and. interval == param(instance)%nIntervals) &
.or. (frac_time >= 0.0_pReal .and. frac_time < 1.0_pReal) ) & .or. (frac_time >= 0.0_pReal .and. frac_time < 1.0_pReal) ) &
TDot = param(instance)%heat_rate(interval ) * (1.0_pReal - frac_time) + & TDot = param(instance)%heat_rate(interval ) * (1.0_pReal - frac_time) + &
param(instance)%heat_rate(interval+1) * frac_time ! interpolate heat rate between segment boundaries... param(instance)%heat_rate(interval+1) * frac_time ! interpolate heat rate between segment boundaries...
! ...or extrapolate if outside of bounds ! ...or extrapolate if outside of bounds
enddo enddo
dTDot_dT = 0.0 dTDot_dT = 0.0
end subroutine source_thermal_externalheat_getRateAndItsTangent end subroutine source_thermal_externalheat_getRateAndItsTangent

29
src/spectral_utilities.f90
View File

@ -253,10 +253,10 @@ subroutine utilities_init
write(6,'(a,3(es12.5))') ' size x y z: ', geomSize write(6,'(a,3(es12.5))') ' size x y z: ', geomSize
num%memory_efficient = config_numerics%getInt ('memory_efficient', defaultVal=1) > 0 num%memory_efficient = config_numerics%getInt ('memory_efficient', defaultVal=1) > 0
num%FFTW_timelimit = config_numerics%getFloat ('fftw_timelimit', defaultVal=-1.0) num%FFTW_timelimit = config_numerics%getFloat ('fftw_timelimit', defaultVal=-1.0_pReal)
num%divergence_correction = config_numerics%getInt ('divergence_correction', defaultVal=2) num%divergence_correction = config_numerics%getInt ('divergence_correction', defaultVal=2)
num%spectral_derivative = config_numerics%getString('spectral_derivative', defaultVal='continuous') num%spectral_derivative = config_numerics%getString('spectral_derivative', defaultVal='continuous')
num%FFTW_plan_mode = config_numerics%getString('fftw_plan_mode', defaultVal='FFTW_PATIENT') num%FFTW_plan_mode = config_numerics%getString('fftw_plan_mode', defaultVal='FFTW_MEASURE')
if (num%divergence_correction < 0 .or. num%divergence_correction > 2) & if (num%divergence_correction < 0 .or. num%divergence_correction > 2) &
call IO_error(301,ext_msg='divergence_correction') call IO_error(301,ext_msg='divergence_correction')
@ -292,17 +292,17 @@ subroutine utilities_init
select case(IO_lc(num%FFTW_plan_mode)) ! setting parameters for the plan creation of FFTW. Basically a translation from fftw3.f select case(IO_lc(num%FFTW_plan_mode)) ! setting parameters for the plan creation of FFTW. Basically a translation from fftw3.f
case('estimate','fftw_estimate') ! ordered from slow execution (but fast plan creation) to fast execution case('fftw_estimate') ! ordered from slow execution (but fast plan creation) to fast execution
FFTW_planner_flag = 64 FFTW_planner_flag = FFTW_ESTIMATE
case('measure','fftw_measure') case('fftw_measure')
FFTW_planner_flag = 0 FFTW_planner_flag = FFTW_MEASURE
case('patient','fftw_patient') case('fftw_patient')
FFTW_planner_flag= 32 FFTW_planner_flag = FFTW_PATIENT
case('exhaustive','fftw_exhaustive') case('fftw_exhaustive')
FFTW_planner_flag = 8 FFTW_planner_flag = FFTW_EXHAUSTIVE
case default case default
call IO_warning(warning_ID=47,ext_msg=trim(IO_lc(num%FFTW_plan_mode))) call IO_warning(warning_ID=47,ext_msg=trim(IO_lc(num%FFTW_plan_mode)))
FFTW_planner_flag = 32 FFTW_planner_flag = FFTW_MEASURE
end select end select
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -610,7 +610,6 @@ end subroutine utilities_fourierGammaConvolution
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine utilities_fourierGreenConvolution(D_ref, mobility_ref, deltaT) subroutine utilities_fourierGreenConvolution(D_ref, mobility_ref, deltaT)
use math, only: & use math, only: &
math_mul33x3, &
PI PI
use mesh, only: & use mesh, only: &
grid, & grid, &
@ -1158,8 +1157,6 @@ subroutine utilities_updateIPcoords(F)
cNeq cNeq
use IO, only: & use IO, only: &
IO_error IO_error
use math, only: &
math_mul33x3
use mesh, only: & use mesh, only: &
grid, & grid, &
grid3, & grid3, &
@ -1200,12 +1197,12 @@ subroutine utilities_updateIPcoords(F)
if (grid3Offset == 0) offset_coords = vectorField_real(1:3,1,1,1) if (grid3Offset == 0) offset_coords = vectorField_real(1:3,1,1,1)
call MPI_Bcast(offset_coords,3,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr) call MPI_Bcast(offset_coords,3,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr)
if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords') if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords')
offset_coords = math_mul33x3(Favg,step/2.0_pReal) - offset_coords offset_coords = matmul(Favg,step/2.0_pReal) - offset_coords
m = 1 m = 1
do k = 1,grid3; do j = 1,grid(2); do i = 1,grid(1) do k = 1,grid3; do j = 1,grid(2); do i = 1,grid(1)
mesh_ipCoordinates(1:3,1,m) = vectorField_real(1:3,i,j,k) & mesh_ipCoordinates(1:3,1,m) = vectorField_real(1:3,i,j,k) &
+ offset_coords & + offset_coords &
+ math_mul33x3(Favg,step*real([i,j,k+grid3Offset]-1,pReal)) + matmul(Favg,step*real([i,j,k+grid3Offset]-1,pReal))
m = m+1 m = m+1
enddo; enddo; enddo enddo; enddo; enddo

125
src/system_routines.f90
View File

@ -3,69 +3,76 @@
!> @brief provides wrappers to C routines !> @brief provides wrappers to C routines
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module system_routines module system_routines
use, intrinsic :: ISO_C_Binding, only: & use, intrinsic :: ISO_C_Binding, only: &
C_INT, & C_INT, &
C_CHAR, & C_CHAR, &
C_NULL_CHAR C_NULL_CHAR
implicit none
private
public :: & implicit none
signalusr1_C, & private
signalusr2_C, &
isDirectory, & public :: &
getCWD, & signalterm_C, &
getHostName, & signalusr1_C, &
setCWD signalusr2_C, &
isDirectory, &
interface getCWD, &
getHostName, &
function isDirectory_C(path) bind(C) setCWD
use, intrinsic :: ISO_C_Binding, only: &
C_INT, &
C_CHAR
integer(C_INT) :: isDirectory_C
character(kind=C_CHAR), dimension(1024), intent(in) :: path ! C string is an array
end function isDirectory_C
subroutine getCurrentWorkDir_C(str, stat) bind(C)
use, intrinsic :: ISO_C_Binding, only: &
C_INT, &
C_CHAR
character(kind=C_CHAR), dimension(1024), intent(out) :: str ! C string is an array
integer(C_INT),intent(out) :: stat
end subroutine getCurrentWorkDir_C
subroutine getHostName_C(str, stat) bind(C)
use, intrinsic :: ISO_C_Binding, only: &
C_INT, &
C_CHAR
character(kind=C_CHAR), dimension(1024), intent(out) :: str ! C string is an array
integer(C_INT),intent(out) :: stat
end subroutine getHostName_C
function chdir_C(path) bind(C)
use, intrinsic :: ISO_C_Binding, only: &
C_INT, &
C_CHAR
integer(C_INT) :: chdir_C
character(kind=C_CHAR), dimension(1024), intent(in) :: path ! C string is an array
end function chdir_C
subroutine signalusr1_C(handler) bind(C) interface
use, intrinsic :: ISO_C_Binding, only: &
C_FUNPTR
type(C_FUNPTR), intent(in), value :: handler
end subroutine signalusr1_C
function isDirectory_C(path) bind(C)
use, intrinsic :: ISO_C_Binding, only: &
C_INT, &
C_CHAR
integer(C_INT) :: isDirectory_C
character(kind=C_CHAR), dimension(1024), intent(in) :: path ! C string is an array
end function isDirectory_C
subroutine getCurrentWorkDir_C(str, stat) bind(C)
use, intrinsic :: ISO_C_Binding, only: &
C_INT, &
C_CHAR
character(kind=C_CHAR), dimension(1024), intent(out) :: str ! C string is an array
integer(C_INT),intent(out) :: stat
end subroutine getCurrentWorkDir_C
subroutine getHostName_C(str, stat) bind(C)
use, intrinsic :: ISO_C_Binding, only: &
C_INT, &
C_CHAR
character(kind=C_CHAR), dimension(1024), intent(out) :: str ! C string is an array
integer(C_INT),intent(out) :: stat
end subroutine getHostName_C
function chdir_C(path) bind(C)
use, intrinsic :: ISO_C_Binding, only: &
C_INT, &
C_CHAR
integer(C_INT) :: chdir_C
character(kind=C_CHAR), dimension(1024), intent(in) :: path ! C string is an array
end function chdir_C
subroutine signalterm_C(handler) bind(C)
use, intrinsic :: ISO_C_Binding, only: &
C_FUNPTR
type(C_FUNPTR), intent(in), value :: handler
end subroutine signalterm_C
subroutine signalusr1_C(handler) bind(C)
use, intrinsic :: ISO_C_Binding, only: &
C_FUNPTR
type(C_FUNPTR), intent(in), value :: handler
end subroutine signalusr1_C
subroutine signalusr2_C(handler) bind(C) subroutine signalusr2_C(handler) bind(C)
use, intrinsic :: ISO_C_Binding, only: & use, intrinsic :: ISO_C_Binding, only: &
C_FUNPTR C_FUNPTR
type(C_FUNPTR), intent(in), value :: handler type(C_FUNPTR), intent(in), value :: handler
end subroutine signalusr2_C end subroutine signalusr2_C
end interface end interface
contains contains

552
src/thermal_adiabatic.f90
View File

@ -1,40 +1,38 @@
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH !> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @brief material subroutine for adiabatic temperature evolution !> @brief material subroutine for adiabatic temperature evolution
!> @details to be done
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module thermal_adiabatic module thermal_adiabatic
use prec, only: & use prec, only: &
pReal, & pReal
pInt
implicit none
implicit none private
private
integer, dimension(:,:), allocatable, target, public :: &
integer(pInt), dimension(:,:), allocatable, target, public :: & thermal_adiabatic_sizePostResult !< size of each post result output
thermal_adiabatic_sizePostResult !< size of each post result output character(len=64), dimension(:,:), allocatable, target, public :: &
character(len=64), dimension(:,:), allocatable, target, public :: & thermal_adiabatic_output !< name of each post result output
thermal_adiabatic_output !< name of each post result output
integer, dimension(:), allocatable, target, public :: &
integer(pInt), dimension(:), allocatable, target, public :: & thermal_adiabatic_Noutput !< number of outputs per instance of this thermal model
thermal_adiabatic_Noutput !< number of outputs per instance of this thermal model
enum, bind(c)
enum, bind(c) enumerator :: undefined_ID, &
enumerator :: undefined_ID, & temperature_ID
temperature_ID end enum
end enum integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: &
integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: & thermal_adiabatic_outputID !< ID of each post result output
thermal_adiabatic_outputID !< ID of each post result output
public :: &
public :: & thermal_adiabatic_init, &
thermal_adiabatic_init, & thermal_adiabatic_updateState, &
thermal_adiabatic_updateState, & thermal_adiabatic_getSourceAndItsTangent, &
thermal_adiabatic_getSourceAndItsTangent, & thermal_adiabatic_getSpecificHeat, &
thermal_adiabatic_getSpecificHeat, & thermal_adiabatic_getMassDensity, &
thermal_adiabatic_getMassDensity, & thermal_adiabatic_postResults
thermal_adiabatic_postResults
contains contains
@ -43,195 +41,196 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks !> @details reads in material parameters, allocates arrays, and does sanity checks
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine thermal_adiabatic_init subroutine thermal_adiabatic_init
use material, only: & use material, only: &
thermal_type, & thermal_type, &
thermal_typeInstance, & thermal_typeInstance, &
homogenization_Noutput, & homogenization_Noutput, &
THERMAL_ADIABATIC_label, & THERMAL_ADIABATIC_label, &
THERMAL_adiabatic_ID, & THERMAL_adiabatic_ID, &
material_homogenizationAt, & material_homogenizationAt, &
mappingHomogenization, & mappingHomogenization, &
thermalState, & thermalState, &
thermalMapping, & thermalMapping, &
thermal_initialT, & thermal_initialT, &
temperature, & temperature, &
temperatureRate temperatureRate
use config, only: & use config, only: &
config_homogenization config_homogenization
implicit none
integer(pInt) :: maxNinstance,section,instance,i
integer(pInt) :: sizeState
integer(pInt) :: NofMyHomog
character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
character(len=65536), dimension(:), allocatable :: outputs
write(6,'(/,a)') ' <<<+- thermal_'//THERMAL_ADIABATIC_label//' init -+>>>'
maxNinstance = int(count(thermal_type == THERMAL_adiabatic_ID),pInt) implicit none
if (maxNinstance == 0_pInt) return integer :: maxNinstance,section,instance,i,sizeState,NofMyHomog
character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
character(len=65536), dimension(:), allocatable :: outputs
allocate(thermal_adiabatic_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0_pInt) write(6,'(/,a)') ' <<<+- thermal_'//THERMAL_ADIABATIC_label//' init -+>>>'
allocate(thermal_adiabatic_output (maxval(homogenization_Noutput),maxNinstance))
thermal_adiabatic_output = '' maxNinstance = count(thermal_type == THERMAL_adiabatic_ID)
allocate(thermal_adiabatic_outputID (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID) if (maxNinstance == 0) return
allocate(thermal_adiabatic_Noutput (maxNinstance), source=0_pInt)
allocate(thermal_adiabatic_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0)
allocate(thermal_adiabatic_output (maxval(homogenization_Noutput),maxNinstance))
thermal_adiabatic_output = ''
allocate(thermal_adiabatic_outputID (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID)
allocate(thermal_adiabatic_Noutput (maxNinstance), source=0)
initializeInstances: do section = 1_pInt, size(thermal_type)
if (thermal_type(section) /= THERMAL_adiabatic_ID) cycle initializeInstances: do section = 1, size(thermal_type)
NofMyHomog=count(material_homogenizationAt==section) if (thermal_type(section) /= THERMAL_adiabatic_ID) cycle
instance = thermal_typeInstance(section) NofMyHomog=count(material_homogenizationAt==section)
outputs = config_homogenization(section)%getStrings('(output)',defaultVal=emptyStringArray) instance = thermal_typeInstance(section)
do i=1_pInt, size(outputs) outputs = config_homogenization(section)%getStrings('(output)',defaultVal=emptyStringArray)
select case(outputs(i)) do i=1, size(outputs)
case('temperature') select case(outputs(i))
thermal_adiabatic_Noutput(instance) = thermal_adiabatic_Noutput(instance) + 1_pInt case('temperature')
thermal_adiabatic_outputID(thermal_adiabatic_Noutput(instance),instance) = temperature_ID thermal_adiabatic_Noutput(instance) = thermal_adiabatic_Noutput(instance) + 1
thermal_adiabatic_output(thermal_adiabatic_Noutput(instance),instance) = outputs(i) thermal_adiabatic_outputID(thermal_adiabatic_Noutput(instance),instance) = temperature_ID
thermal_adiabatic_sizePostResult(thermal_adiabatic_Noutput(instance),instance) = 1_pInt thermal_adiabatic_output(thermal_adiabatic_Noutput(instance),instance) = outputs(i)
end select thermal_adiabatic_sizePostResult(thermal_adiabatic_Noutput(instance),instance) = 1
enddo end select
enddo
! allocate state arrays
sizeState = 1_pInt ! allocate state arrays
thermalState(section)%sizeState = sizeState sizeState = 1
thermalState(section)%sizePostResults = sum(thermal_adiabatic_sizePostResult(:,instance)) thermalState(section)%sizeState = sizeState
allocate(thermalState(section)%state0 (sizeState,NofMyHomog), source=thermal_initialT(section)) thermalState(section)%sizePostResults = sum(thermal_adiabatic_sizePostResult(:,instance))
allocate(thermalState(section)%subState0(sizeState,NofMyHomog), source=thermal_initialT(section)) allocate(thermalState(section)%state0 (sizeState,NofMyHomog), source=thermal_initialT(section))
allocate(thermalState(section)%state (sizeState,NofMyHomog), source=thermal_initialT(section)) allocate(thermalState(section)%subState0(sizeState,NofMyHomog), source=thermal_initialT(section))
allocate(thermalState(section)%state (sizeState,NofMyHomog), source=thermal_initialT(section))
nullify(thermalMapping(section)%p)
thermalMapping(section)%p => mappingHomogenization(1,:,:) nullify(thermalMapping(section)%p)
deallocate(temperature(section)%p) thermalMapping(section)%p => mappingHomogenization(1,:,:)
temperature(section)%p => thermalState(section)%state(1,:) deallocate(temperature(section)%p)
deallocate(temperatureRate(section)%p) temperature(section)%p => thermalState(section)%state(1,:)
allocate (temperatureRate(section)%p(NofMyHomog), source=0.0_pReal) deallocate(temperatureRate(section)%p)
allocate (temperatureRate(section)%p(NofMyHomog), source=0.0_pReal)
enddo initializeInstances
enddo initializeInstances
end subroutine thermal_adiabatic_init end subroutine thermal_adiabatic_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief calculates adiabatic change in temperature based on local heat generation model !> @brief calculates adiabatic change in temperature based on local heat generation model
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function thermal_adiabatic_updateState(subdt, ip, el) function thermal_adiabatic_updateState(subdt, ip, el)
use numerics, only: & use numerics, only: &
err_thermal_tolAbs, & err_thermal_tolAbs, &
err_thermal_tolRel err_thermal_tolRel
use material, only: & use material, only: &
material_homogenizationAt, & material_homogenizationAt, &
mappingHomogenization, & mappingHomogenization, &
thermalState, & thermalState, &
temperature, & temperature, &
temperatureRate, & temperatureRate, &
thermalMapping thermalMapping
implicit none implicit none
integer(pInt), intent(in) :: & integer, intent(in) :: &
ip, & !< integration point number ip, & !< integration point number
el !< element number el !< element number
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
subdt subdt
logical, dimension(2) :: &
thermal_adiabatic_updateState
integer(pInt) :: &
homog, &
offset
real(pReal) :: &
T, Tdot, dTdot_dT
homog = material_homogenizationAt(el) logical, dimension(2) :: &
offset = mappingHomogenization(1,ip,el) thermal_adiabatic_updateState
integer :: &
homog, &
offset
real(pReal) :: &
T, Tdot, dTdot_dT
T = thermalState(homog)%subState0(1,offset) homog = material_homogenizationAt(el)
call thermal_adiabatic_getSourceAndItsTangent(Tdot, dTdot_dT, T, ip, el) offset = mappingHomogenization(1,ip,el)
T = T + subdt*Tdot/(thermal_adiabatic_getSpecificHeat(ip,el)*thermal_adiabatic_getMassDensity(ip,el))
T = thermalState(homog)%subState0(1,offset)
thermal_adiabatic_updateState = [ abs(T - thermalState(homog)%state(1,offset)) & call thermal_adiabatic_getSourceAndItsTangent(Tdot, dTdot_dT, T, ip, el)
<= err_thermal_tolAbs & T = T + subdt*Tdot/(thermal_adiabatic_getSpecificHeat(ip,el)*thermal_adiabatic_getMassDensity(ip,el))
.or. abs(T - thermalState(homog)%state(1,offset)) &
<= err_thermal_tolRel*abs(thermalState(homog)%state(1,offset)), & thermal_adiabatic_updateState = [ abs(T - thermalState(homog)%state(1,offset)) &
.true.] <= err_thermal_tolAbs &
.or. abs(T - thermalState(homog)%state(1,offset)) &
temperature (homog)%p(thermalMapping(homog)%p(ip,el)) = T <= err_thermal_tolRel*abs(thermalState(homog)%state(1,offset)), &
temperatureRate(homog)%p(thermalMapping(homog)%p(ip,el)) = & .true.]
(thermalState(homog)%state(1,offset) - thermalState(homog)%subState0(1,offset))/(subdt+tiny(0.0_pReal))
temperature (homog)%p(thermalMapping(homog)%p(ip,el)) = T
temperatureRate(homog)%p(thermalMapping(homog)%p(ip,el)) = &
(thermalState(homog)%state(1,offset) - thermalState(homog)%subState0(1,offset))/(subdt+tiny(0.0_pReal))
end function thermal_adiabatic_updateState end function thermal_adiabatic_updateState
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief returns heat generation rate !> @brief returns heat generation rate
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine thermal_adiabatic_getSourceAndItsTangent(Tdot, dTdot_dT, T, ip, el) subroutine thermal_adiabatic_getSourceAndItsTangent(Tdot, dTdot_dT, T, ip, el)
use material, only: & use material, only: &
homogenization_Ngrains, & homogenization_Ngrains, &
material_homogenizationAt, & material_homogenizationAt, &
mappingHomogenization, & mappingHomogenization, &
phaseAt, & phaseAt, &
phasememberAt, & phasememberAt, &
thermal_typeInstance, & thermal_typeInstance, &
phase_Nsources, & phase_Nsources, &
phase_source, & phase_source, &
SOURCE_thermal_dissipation_ID, & SOURCE_thermal_dissipation_ID, &
SOURCE_thermal_externalheat_ID SOURCE_thermal_externalheat_ID
use source_thermal_dissipation, only: & use source_thermal_dissipation, only: &
source_thermal_dissipation_getRateAndItsTangent source_thermal_dissipation_getRateAndItsTangent
use source_thermal_externalheat, only: & use source_thermal_externalheat, only: &
source_thermal_externalheat_getRateAndItsTangent source_thermal_externalheat_getRateAndItsTangent
use crystallite, only: & use crystallite, only: &
crystallite_S, & crystallite_S, &
crystallite_Lp crystallite_Lp
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
T
real(pReal), intent(out) :: &
Tdot, dTdot_dT
real(pReal) :: &
my_Tdot, my_dTdot_dT
integer(pInt) :: &
phase, &
homog, &
instance, &
grain, &
source, &
constituent
homog = material_homogenizationAt(el)
instance = thermal_typeInstance(homog)
Tdot = 0.0_pReal
dTdot_dT = 0.0_pReal
do grain = 1, homogenization_Ngrains(homog)
phase = phaseAt(grain,ip,el)
constituent = phasememberAt(grain,ip,el)
do source = 1, phase_Nsources(phase)
select case(phase_source(source,phase))
case (SOURCE_thermal_dissipation_ID)
call source_thermal_dissipation_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
crystallite_S(1:3,1:3,grain,ip,el), &
crystallite_Lp(1:3,1:3,grain,ip,el), &
phase)
case (SOURCE_thermal_externalheat_ID)
call source_thermal_externalheat_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
phase, constituent)
case default
my_Tdot = 0.0_pReal
my_dTdot_dT = 0.0_pReal
end select
Tdot = Tdot + my_Tdot
dTdot_dT = dTdot_dT + my_dTdot_dT
enddo
enddo
Tdot = Tdot/real(homogenization_Ngrains(homog),pReal) implicit none
dTdot_dT = dTdot_dT/real(homogenization_Ngrains(homog),pReal) integer, intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
T
real(pReal), intent(out) :: &
Tdot, dTdot_dT
real(pReal) :: &
my_Tdot, my_dTdot_dT
integer :: &
phase, &
homog, &
instance, &
grain, &
source, &
constituent
homog = material_homogenizationAt(el)
instance = thermal_typeInstance(homog)
Tdot = 0.0_pReal
dTdot_dT = 0.0_pReal
do grain = 1, homogenization_Ngrains(homog)
phase = phaseAt(grain,ip,el)
constituent = phasememberAt(grain,ip,el)
do source = 1, phase_Nsources(phase)
select case(phase_source(source,phase))
case (SOURCE_thermal_dissipation_ID)
call source_thermal_dissipation_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
crystallite_S(1:3,1:3,grain,ip,el), &
crystallite_Lp(1:3,1:3,grain,ip,el), &
phase)
case (SOURCE_thermal_externalheat_ID)
call source_thermal_externalheat_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
phase, constituent)
case default
my_Tdot = 0.0_pReal
my_dTdot_dT = 0.0_pReal
end select
Tdot = Tdot + my_Tdot
dTdot_dT = dTdot_dT + my_dTdot_dT
enddo
enddo
Tdot = Tdot/real(homogenization_Ngrains(homog),pReal)
dTdot_dT = dTdot_dT/real(homogenization_Ngrains(homog),pReal)
end subroutine thermal_adiabatic_getSourceAndItsTangent end subroutine thermal_adiabatic_getSourceAndItsTangent
@ -239,34 +238,35 @@ end subroutine thermal_adiabatic_getSourceAndItsTangent
!> @brief returns homogenized specific heat capacity !> @brief returns homogenized specific heat capacity
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function thermal_adiabatic_getSpecificHeat(ip,el) function thermal_adiabatic_getSpecificHeat(ip,el)
use lattice, only: & use lattice, only: &
lattice_specificHeat lattice_specificHeat
use material, only: & use material, only: &
homogenization_Ngrains, & homogenization_Ngrains, &
material_phase material_phase
use mesh, only: & use mesh, only: &
mesh_element mesh_element
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal) :: &
thermal_adiabatic_getSpecificHeat
integer(pInt) :: &
grain
thermal_adiabatic_getSpecificHeat = 0.0_pReal
implicit none
integer, intent(in) :: &
ip, & !< integration point number
el !< element number
do grain = 1, homogenization_Ngrains(mesh_element(3,el)) real(pReal) :: &
thermal_adiabatic_getSpecificHeat = thermal_adiabatic_getSpecificHeat + & thermal_adiabatic_getSpecificHeat
lattice_specificHeat(material_phase(grain,ip,el)) integer :: &
enddo grain
thermal_adiabatic_getSpecificHeat = & thermal_adiabatic_getSpecificHeat = 0.0_pReal
thermal_adiabatic_getSpecificHeat/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
do grain = 1, homogenization_Ngrains(mesh_element(3,el))
thermal_adiabatic_getSpecificHeat = thermal_adiabatic_getSpecificHeat + &
lattice_specificHeat(material_phase(grain,ip,el))
enddo
thermal_adiabatic_getSpecificHeat = &
thermal_adiabatic_getSpecificHeat/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
end function thermal_adiabatic_getSpecificHeat end function thermal_adiabatic_getSpecificHeat
@ -274,33 +274,33 @@ end function thermal_adiabatic_getSpecificHeat
!> @brief returns homogenized mass density !> @brief returns homogenized mass density
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function thermal_adiabatic_getMassDensity(ip,el) function thermal_adiabatic_getMassDensity(ip,el)
use lattice, only: & use lattice, only: &
lattice_massDensity lattice_massDensity
use material, only: & use material, only: &
homogenization_Ngrains, & homogenization_Ngrains, &
material_phase material_phase
use mesh, only: & use mesh, only: &
mesh_element mesh_element
implicit none
integer, intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal) :: &
thermal_adiabatic_getMassDensity
integer :: &
grain
implicit none thermal_adiabatic_getMassDensity = 0.0_pReal
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number do grain = 1, homogenization_Ngrains(mesh_element(3,el))
real(pReal) :: & thermal_adiabatic_getMassDensity = thermal_adiabatic_getMassDensity + &
thermal_adiabatic_getMassDensity lattice_massDensity(material_phase(grain,ip,el))
integer(pInt) :: & enddo
grain
thermal_adiabatic_getMassDensity = &
thermal_adiabatic_getMassDensity = 0.0_pReal thermal_adiabatic_getMassDensity/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
do grain = 1, homogenization_Ngrains(mesh_element(3,el))
thermal_adiabatic_getMassDensity = thermal_adiabatic_getMassDensity + &
lattice_massDensity(material_phase(grain,ip,el))
enddo
thermal_adiabatic_getMassDensity = &
thermal_adiabatic_getMassDensity/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
end function thermal_adiabatic_getMassDensity end function thermal_adiabatic_getMassDensity
@ -309,31 +309,31 @@ end function thermal_adiabatic_getMassDensity
!> @brief return array of thermal results !> @brief return array of thermal results
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function thermal_adiabatic_postResults(homog,instance,of) result(postResults) function thermal_adiabatic_postResults(homog,instance,of) result(postResults)
use material, only: & use material, only: &
temperature temperature
implicit none
integer(pInt), intent(in) :: &
homog, &
instance, &
of
real(pReal), dimension(sum(thermal_adiabatic_sizePostResult(:,instance))) :: &
postResults
integer(pInt) :: &
o, c
c = 0_pInt
do o = 1_pInt,thermal_adiabatic_Noutput(instance)
select case(thermal_adiabatic_outputID(o,instance))
case (temperature_ID) implicit none
postResults(c+1_pInt) = temperature(homog)%p(of) integer, intent(in) :: &
c = c + 1 homog, &
end select instance, &
enddo of
real(pReal), dimension(sum(thermal_adiabatic_sizePostResult(:,instance))) :: &
postResults
integer :: &
o, c
c = 0
do o = 1,thermal_adiabatic_Noutput(instance)
select case(thermal_adiabatic_outputID(o,instance))
case (temperature_ID)
postResults(c+1) = temperature(homog)%p(of)
c = c + 1
end select
enddo
end function thermal_adiabatic_postResults end function thermal_adiabatic_postResults

571
src/thermal_conduction.f90
View File

@ -1,40 +1,38 @@
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH !> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @brief material subroutine for temperature evolution from heat conduction !> @brief material subroutine for temperature evolution from heat conduction
!> @details to be done
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module thermal_conduction module thermal_conduction
use prec, only: & use prec, only: &
pReal, & pReal
pInt
implicit none
implicit none private
private
integer, dimension(:,:), allocatable, target, public :: &
integer(pInt), dimension(:,:), allocatable, target, public :: & thermal_conduction_sizePostResult !< size of each post result output
thermal_conduction_sizePostResult !< size of each post result output character(len=64), dimension(:,:), allocatable, target, public :: &
character(len=64), dimension(:,:), allocatable, target, public :: & thermal_conduction_output !< name of each post result output
thermal_conduction_output !< name of each post result output
integer, dimension(:), allocatable, target, public :: &
integer(pInt), dimension(:), allocatable, target, public :: & thermal_conduction_Noutput !< number of outputs per instance of this damage
thermal_conduction_Noutput !< number of outputs per instance of this damage
enum, bind(c)
enum, bind(c) enumerator :: undefined_ID, &
enumerator :: undefined_ID, & temperature_ID
temperature_ID end enum
end enum integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: &
integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: & thermal_conduction_outputID !< ID of each post result output
thermal_conduction_outputID !< ID of each post result output
public :: &
public :: & thermal_conduction_init, &
thermal_conduction_init, & thermal_conduction_getSourceAndItsTangent, &
thermal_conduction_getSourceAndItsTangent, & thermal_conduction_getConductivity33, &
thermal_conduction_getConductivity33, & thermal_conduction_getSpecificHeat, &
thermal_conduction_getSpecificHeat, & thermal_conduction_getMassDensity, &
thermal_conduction_getMassDensity, & thermal_conduction_putTemperatureAndItsRate, &
thermal_conduction_putTemperatureAndItsRate, & thermal_conduction_postResults
thermal_conduction_postResults
contains contains
@ -44,73 +42,73 @@ contains
!> @details reads in material parameters, allocates arrays, and does sanity checks !> @details reads in material parameters, allocates arrays, and does sanity checks
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine thermal_conduction_init subroutine thermal_conduction_init
use material, only: & use material, only: &
thermal_type, & thermal_type, &
thermal_typeInstance, & thermal_typeInstance, &
homogenization_Noutput, & homogenization_Noutput, &
THERMAL_conduction_label, & THERMAL_conduction_label, &
THERMAL_conduction_ID, & THERMAL_conduction_ID, &
material_homogenizationAt, & material_homogenizationAt, &
mappingHomogenization, & mappingHomogenization, &
thermalState, & thermalState, &
thermalMapping, & thermalMapping, &
thermal_initialT, & thermal_initialT, &
temperature, & temperature, &
temperatureRate temperatureRate
use config, only: & use config, only: &
config_homogenization config_homogenization
implicit none
integer(pInt) :: maxNinstance,section,instance,i
integer(pInt) :: sizeState
integer(pInt) :: NofMyHomog
character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
character(len=65536), dimension(:), allocatable :: outputs
write(6,'(/,a)') ' <<<+- thermal_'//THERMAL_CONDUCTION_label//' init -+>>>'
maxNinstance = count(thermal_type == THERMAL_conduction_ID) implicit none
if (maxNinstance == 0_pInt) return integer :: maxNinstance,section,instance,i
integer :: sizeState
integer :: NofMyHomog
character(len=65536), dimension(0), parameter :: emptyStringArray = [character(len=65536)::]
character(len=65536), dimension(:), allocatable :: outputs
allocate(thermal_conduction_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0_pInt) write(6,'(/,a)') ' <<<+- thermal_'//THERMAL_CONDUCTION_label//' init -+>>>'
allocate(thermal_conduction_output (maxval(homogenization_Noutput),maxNinstance))
thermal_conduction_output = '' maxNinstance = count(thermal_type == THERMAL_conduction_ID)
allocate(thermal_conduction_outputID (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID) if (maxNinstance == 0) return
allocate(thermal_conduction_Noutput (maxNinstance), source=0_pInt)
allocate(thermal_conduction_sizePostResult (maxval(homogenization_Noutput),maxNinstance),source=0)
allocate(thermal_conduction_output (maxval(homogenization_Noutput),maxNinstance))
thermal_conduction_output = ''
allocate(thermal_conduction_outputID (maxval(homogenization_Noutput),maxNinstance),source=undefined_ID)
allocate(thermal_conduction_Noutput (maxNinstance), source=0)
initializeInstances: do section = 1_pInt, size(thermal_type)
if (thermal_type(section) /= THERMAL_conduction_ID) cycle initializeInstances: do section = 1, size(thermal_type)
NofMyHomog=count(material_homogenizationAt==section) if (thermal_type(section) /= THERMAL_conduction_ID) cycle
instance = thermal_typeInstance(section) NofMyHomog=count(material_homogenizationAt==section)
outputs = config_homogenization(section)%getStrings('(output)',defaultVal=emptyStringArray) instance = thermal_typeInstance(section)
do i=1_pInt, size(outputs) outputs = config_homogenization(section)%getStrings('(output)',defaultVal=emptyStringArray)
select case(outputs(i)) do i=1, size(outputs)
case('temperature') select case(outputs(i))
thermal_conduction_Noutput(instance) = thermal_conduction_Noutput(instance) + 1_pInt case('temperature')
thermal_conduction_outputID(thermal_conduction_Noutput(instance),instance) = temperature_ID thermal_conduction_Noutput(instance) = thermal_conduction_Noutput(instance) + 1
thermal_conduction_output(thermal_conduction_Noutput(instance),instance) = outputs(i) thermal_conduction_outputID(thermal_conduction_Noutput(instance),instance) = temperature_ID
thermal_conduction_sizePostResult(thermal_conduction_Noutput(instance),instance) = 1_pInt thermal_conduction_output(thermal_conduction_Noutput(instance),instance) = outputs(i)
end select thermal_conduction_sizePostResult(thermal_conduction_Noutput(instance),instance) = 1
enddo end select
enddo
! allocate state arrays
sizeState = 0_pInt ! allocate state arrays
thermalState(section)%sizeState = sizeState sizeState = 0
thermalState(section)%sizePostResults = sum(thermal_conduction_sizePostResult(:,instance)) thermalState(section)%sizeState = sizeState
allocate(thermalState(section)%state0 (sizeState,NofMyHomog)) thermalState(section)%sizePostResults = sum(thermal_conduction_sizePostResult(:,instance))
allocate(thermalState(section)%subState0(sizeState,NofMyHomog)) allocate(thermalState(section)%state0 (sizeState,NofMyHomog))
allocate(thermalState(section)%state (sizeState,NofMyHomog)) allocate(thermalState(section)%subState0(sizeState,NofMyHomog))
allocate(thermalState(section)%state (sizeState,NofMyHomog))
nullify(thermalMapping(section)%p)
thermalMapping(section)%p => mappingHomogenization(1,:,:) nullify(thermalMapping(section)%p)
deallocate(temperature (section)%p) thermalMapping(section)%p => mappingHomogenization(1,:,:)
allocate (temperature (section)%p(NofMyHomog), source=thermal_initialT(section)) deallocate(temperature (section)%p)
deallocate(temperatureRate(section)%p) allocate (temperature (section)%p(NofMyHomog), source=thermal_initialT(section))
allocate (temperatureRate(section)%p(NofMyHomog), source=0.0_pReal) deallocate(temperatureRate(section)%p)
allocate (temperatureRate(section)%p(NofMyHomog), source=0.0_pReal)
enddo initializeInstances
enddo initializeInstances
end subroutine thermal_conduction_init end subroutine thermal_conduction_init
@ -118,77 +116,77 @@ end subroutine thermal_conduction_init
!> @brief returns heat generation rate !> @brief returns heat generation rate
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine thermal_conduction_getSourceAndItsTangent(Tdot, dTdot_dT, T, ip, el) subroutine thermal_conduction_getSourceAndItsTangent(Tdot, dTdot_dT, T, ip, el)
use material, only: & use material, only: &
material_homogenizationAt, & material_homogenizationAt, &
homogenization_Ngrains, & homogenization_Ngrains, &
mappingHomogenization, & mappingHomogenization, &
phaseAt, & phaseAt, &
phasememberAt, & phasememberAt, &
thermal_typeInstance, & thermal_typeInstance, &
phase_Nsources, & phase_Nsources, &
phase_source, & phase_source, &
SOURCE_thermal_dissipation_ID, & SOURCE_thermal_dissipation_ID, &
SOURCE_thermal_externalheat_ID SOURCE_thermal_externalheat_ID
use source_thermal_dissipation, only: & use source_thermal_dissipation, only: &
source_thermal_dissipation_getRateAndItsTangent source_thermal_dissipation_getRateAndItsTangent
use source_thermal_externalheat, only: & use source_thermal_externalheat, only: &
source_thermal_externalheat_getRateAndItsTangent source_thermal_externalheat_getRateAndItsTangent
use crystallite, only: & use crystallite, only: &
crystallite_S, & crystallite_S, &
crystallite_Lp crystallite_Lp
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
T
real(pReal), intent(out) :: &
Tdot, dTdot_dT
real(pReal) :: &
my_Tdot, my_dTdot_dT
integer(pInt) :: &
phase, &
homog, &
offset, &
instance, &
grain, &
source, &
constituent
homog = material_homogenizationAt(el)
offset = mappingHomogenization(1,ip,el)
instance = thermal_typeInstance(homog)
Tdot = 0.0_pReal
dTdot_dT = 0.0_pReal
do grain = 1, homogenization_Ngrains(homog)
phase = phaseAt(grain,ip,el)
constituent = phasememberAt(grain,ip,el)
do source = 1, phase_Nsources(phase)
select case(phase_source(source,phase))
case (SOURCE_thermal_dissipation_ID)
call source_thermal_dissipation_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
crystallite_S(1:3,1:3,grain,ip,el), &
crystallite_Lp(1:3,1:3,grain,ip,el), &
phase)
case (SOURCE_thermal_externalheat_ID)
call source_thermal_externalheat_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
phase, constituent)
case default
my_Tdot = 0.0_pReal
my_dTdot_dT = 0.0_pReal
end select
Tdot = Tdot + my_Tdot
dTdot_dT = dTdot_dT + my_dTdot_dT
enddo
enddo
Tdot = Tdot/real(homogenization_Ngrains(homog),pReal) implicit none
dTdot_dT = dTdot_dT/real(homogenization_Ngrains(homog),pReal) integer, intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal), intent(in) :: &
T
real(pReal), intent(out) :: &
Tdot, dTdot_dT
real(pReal) :: &
my_Tdot, my_dTdot_dT
integer :: &
phase, &
homog, &
offset, &
instance, &
grain, &
source, &
constituent
homog = material_homogenizationAt(el)
offset = mappingHomogenization(1,ip,el)
instance = thermal_typeInstance(homog)
Tdot = 0.0_pReal
dTdot_dT = 0.0_pReal
do grain = 1, homogenization_Ngrains(homog)
phase = phaseAt(grain,ip,el)
constituent = phasememberAt(grain,ip,el)
do source = 1, phase_Nsources(phase)
select case(phase_source(source,phase))
case (SOURCE_thermal_dissipation_ID)
call source_thermal_dissipation_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
crystallite_S(1:3,1:3,grain,ip,el), &
crystallite_Lp(1:3,1:3,grain,ip,el), &
phase)
case (SOURCE_thermal_externalheat_ID)
call source_thermal_externalheat_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
phase, constituent)
case default
my_Tdot = 0.0_pReal
my_dTdot_dT = 0.0_pReal
end select
Tdot = Tdot + my_Tdot
dTdot_dT = dTdot_dT + my_dTdot_dT
enddo
enddo
Tdot = Tdot/real(homogenization_Ngrains(homog),pReal)
dTdot_dT = dTdot_dT/real(homogenization_Ngrains(homog),pReal)
end subroutine thermal_conduction_getSourceAndItsTangent end subroutine thermal_conduction_getSourceAndItsTangent
@ -197,34 +195,34 @@ end subroutine thermal_conduction_getSourceAndItsTangent
!> @brief returns homogenized thermal conductivity in reference configuration !> @brief returns homogenized thermal conductivity in reference configuration
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function thermal_conduction_getConductivity33(ip,el) function thermal_conduction_getConductivity33(ip,el)
use lattice, only: & use lattice, only: &
lattice_thermalConductivity33 lattice_thermalConductivity33
use material, only: & use material, only: &
homogenization_Ngrains, & homogenization_Ngrains, &
material_phase material_phase
use mesh, only: & use mesh, only: &
mesh_element mesh_element
use crystallite, only: & use crystallite, only: &
crystallite_push33ToRef crystallite_push33ToRef
implicit none implicit none
integer(pInt), intent(in) :: & integer, intent(in) :: &
ip, & !< integration point number ip, & !< integration point number
el !< element number el !< element number
real(pReal), dimension(3,3) :: & real(pReal), dimension(3,3) :: &
thermal_conduction_getConductivity33 thermal_conduction_getConductivity33
integer(pInt) :: & integer :: &
grain grain
thermal_conduction_getConductivity33 = 0.0_pReal
thermal_conduction_getConductivity33 = 0.0_pReal do grain = 1, homogenization_Ngrains(mesh_element(3,el))
do grain = 1, homogenization_Ngrains(mesh_element(3,el)) thermal_conduction_getConductivity33 = thermal_conduction_getConductivity33 + &
thermal_conduction_getConductivity33 = thermal_conduction_getConductivity33 + & crystallite_push33ToRef(grain,ip,el,lattice_thermalConductivity33(:,:,material_phase(grain,ip,el)))
crystallite_push33ToRef(grain,ip,el,lattice_thermalConductivity33(:,:,material_phase(grain,ip,el))) enddo
enddo
thermal_conduction_getConductivity33 = &
thermal_conduction_getConductivity33 = & thermal_conduction_getConductivity33/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
thermal_conduction_getConductivity33/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
end function thermal_conduction_getConductivity33 end function thermal_conduction_getConductivity33
@ -233,33 +231,33 @@ end function thermal_conduction_getConductivity33
!> @brief returns homogenized specific heat capacity !> @brief returns homogenized specific heat capacity
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function thermal_conduction_getSpecificHeat(ip,el) function thermal_conduction_getSpecificHeat(ip,el)
use lattice, only: & use lattice, only: &
lattice_specificHeat lattice_specificHeat
use material, only: & use material, only: &
homogenization_Ngrains, & homogenization_Ngrains, &
material_phase material_phase
use mesh, only: & use mesh, only: &
mesh_element mesh_element
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal) :: &
thermal_conduction_getSpecificHeat
integer(pInt) :: &
grain
thermal_conduction_getSpecificHeat = 0.0_pReal
implicit none
integer, intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal) :: &
thermal_conduction_getSpecificHeat
integer :: &
grain
thermal_conduction_getSpecificHeat = 0.0_pReal
do grain = 1, homogenization_Ngrains(mesh_element(3,el))
thermal_conduction_getSpecificHeat = thermal_conduction_getSpecificHeat + & do grain = 1, homogenization_Ngrains(mesh_element(3,el))
lattice_specificHeat(material_phase(grain,ip,el)) thermal_conduction_getSpecificHeat = thermal_conduction_getSpecificHeat + &
enddo lattice_specificHeat(material_phase(grain,ip,el))
enddo
thermal_conduction_getSpecificHeat = &
thermal_conduction_getSpecificHeat/real(homogenization_Ngrains(mesh_element(3,el)),pReal) thermal_conduction_getSpecificHeat = &
thermal_conduction_getSpecificHeat/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
end function thermal_conduction_getSpecificHeat end function thermal_conduction_getSpecificHeat
@ -267,33 +265,33 @@ end function thermal_conduction_getSpecificHeat
!> @brief returns homogenized mass density !> @brief returns homogenized mass density
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function thermal_conduction_getMassDensity(ip,el) function thermal_conduction_getMassDensity(ip,el)
use lattice, only: & use lattice, only: &
lattice_massDensity lattice_massDensity
use material, only: & use material, only: &
homogenization_Ngrains, & homogenization_Ngrains, &
material_phase material_phase
use mesh, only: & use mesh, only: &
mesh_element mesh_element
implicit none
integer(pInt), intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal) :: &
thermal_conduction_getMassDensity
integer(pInt) :: &
grain
thermal_conduction_getMassDensity = 0.0_pReal
implicit none
integer, intent(in) :: &
ip, & !< integration point number
el !< element number
real(pReal) :: &
thermal_conduction_getMassDensity
integer :: &
grain
thermal_conduction_getMassDensity = 0.0_pReal
do grain = 1, homogenization_Ngrains(mesh_element(3,el))
thermal_conduction_getMassDensity = thermal_conduction_getMassDensity & do grain = 1, homogenization_Ngrains(mesh_element(3,el))
+ lattice_massDensity(material_phase(grain,ip,el)) thermal_conduction_getMassDensity = thermal_conduction_getMassDensity &
enddo + lattice_massDensity(material_phase(grain,ip,el))
enddo
thermal_conduction_getMassDensity = &
thermal_conduction_getMassDensity/real(homogenization_Ngrains(mesh_element(3,el)),pReal) thermal_conduction_getMassDensity = &
thermal_conduction_getMassDensity/real(homogenization_Ngrains(mesh_element(3,el)),pReal)
end function thermal_conduction_getMassDensity end function thermal_conduction_getMassDensity
@ -302,27 +300,27 @@ end function thermal_conduction_getMassDensity
!> @brief updates thermal state with solution from heat conduction PDE !> @brief updates thermal state with solution from heat conduction PDE
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine thermal_conduction_putTemperatureAndItsRate(T,Tdot,ip,el) subroutine thermal_conduction_putTemperatureAndItsRate(T,Tdot,ip,el)
use material, only: & use material, only: &
material_homogenizationAt, & material_homogenizationAt, &
temperature, & temperature, &
temperatureRate, & temperatureRate, &
thermalMapping thermalMapping
implicit none implicit none
integer(pInt), intent(in) :: & integer, intent(in) :: &
ip, & !< integration point number ip, & !< integration point number
el !< element number el !< element number
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
T, & T, &
Tdot Tdot
integer(pInt) :: & integer :: &
homog, & homog, &
offset offset
homog = material_homogenizationAt(el) homog = material_homogenizationAt(el)
offset = thermalMapping(homog)%p(ip,el) offset = thermalMapping(homog)%p(ip,el)
temperature (homog)%p(offset) = T temperature (homog)%p(offset) = T
temperatureRate(homog)%p(offset) = Tdot temperatureRate(homog)%p(offset) = Tdot
end subroutine thermal_conduction_putTemperatureAndItsRate end subroutine thermal_conduction_putTemperatureAndItsRate
@ -331,31 +329,30 @@ end subroutine thermal_conduction_putTemperatureAndItsRate
!> @brief return array of thermal results !> @brief return array of thermal results
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function thermal_conduction_postResults(homog,instance,of) result(postResults) function thermal_conduction_postResults(homog,instance,of) result(postResults)
use material, only: & use material, only: &
temperature temperature
implicit none
integer(pInt), intent(in) :: &
homog, &
instance, &
of
real(pReal), dimension(sum(thermal_conduction_sizePostResult(:,instance))) :: &
postResults
integer(pInt) :: &
o, c
c = 0_pInt
do o = 1_pInt,thermal_conduction_Noutput(instance)
select case(thermal_conduction_outputID(o,instance))
case (temperature_ID) implicit none
postResults(c+1_pInt) = temperature(homog)%p(of) integer, intent(in) :: &
c = c + 1 homog, &
end select instance, &
enddo of
real(pReal), dimension(sum(thermal_conduction_sizePostResult(:,instance))) :: &
postResults
integer :: &
o, c
c = 0
do o = 1,thermal_conduction_Noutput(instance)
select case(thermal_conduction_outputID(o,instance))
case (temperature_ID)
postResults(c+1) = temperature(homog)%p(of)
c = c + 1
end select
enddo
end function thermal_conduction_postResults end function thermal_conduction_postResults