Merge branch 'simplify-cmake' into fix-thermalexpansion
This commit is contained in:
Martin Diehl
commit
b0f4ea45a4
106
CMakeLists.txt
106
CMakeLists.txt
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|
@ -1,6 +1,12 @@
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|||
cmake_minimum_required (VERSION 3.10.0)
|
||||
include (FindPkgConfig REQUIRED)
|
||||
|
||||
if (DEFINED ENV{PETSC_DIR})
|
||||
message ("PETSC_DIR:\n$ENV{PETSC_DIR}\n")
|
||||
else ()
|
||||
message (FATAL_ERROR "PETSc location (PETSC_DIR) is not defined")
|
||||
endif ()
|
||||
|
||||
# Dummy project to determine compiler names and version
|
||||
project (Prerequisites LANGUAGES)
|
||||
set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig")
|
||||
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@ -8,81 +14,8 @@ pkg_check_modules (PETSC REQUIRED PETSc>=3.12.0 PETSc<3.16.0)
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|||
pkg_get_variable (CMAKE_Fortran_COMPILER PETSc fcompiler)
|
||||
pkg_get_variable (CMAKE_C_COMPILER PETSc ccompiler)
|
||||
|
||||
find_program (CAT_EXECUTABLE NAMES cat)
|
||||
execute_process (COMMAND ${CAT_EXECUTABLE} ${PROJECT_SOURCE_DIR}/VERSION
|
||||
RESULT_VARIABLE DAMASK_VERSION_RETURN
|
||||
OUTPUT_VARIABLE DAMASK_VERSION
|
||||
OUTPUT_STRIP_TRAILING_WHITESPACE)
|
||||
|
||||
#---------------------------------------------------------------------------------------
|
||||
# Find PETSc from system environment
|
||||
set(PETSC_DIR $ENV{PETSC_DIR})
|
||||
if (PETSC_DIR STREQUAL "")
|
||||
message (FATAL_ERROR "PETSc location (PETSC_DIR) is not defined")
|
||||
endif ()
|
||||
|
||||
set (petsc_conf_variables "${PETSC_DIR}/lib/petsc/conf/variables")
|
||||
set (petsc_conf_rules "${PETSC_DIR}/lib/petsc/conf/rules" )
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||||
|
||||
# Use existing variables from PETSc
|
||||
# https://github.com/jedbrown/cmake-modules/blob/master/FindPETSc.cmake
|
||||
|
||||
# Generate a temporary makefile to probe the PETSc configuration
|
||||
# This file will be deleted once the settings from PETSc are parsed into CMake
|
||||
exec_program (mktemp ARGS -d OUTPUT_VARIABLE TEMPDIR)
|
||||
set (petsc_config_makefile "${TEMPDIR}/Makefile.petsc")
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||||
file (WRITE
|
||||
"${petsc_config_makefile}"
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||||
"## This file was auto generated by CMake
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||||
# PETSC_DIR = ${PETSC_DIR}
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||||
SHELL = /bin/sh
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||||
include ${petsc_conf_rules}
|
||||
include ${petsc_conf_variables}
|
||||
INCLUDE_DIRS := \${PETSC_FC_INCLUDES}
|
||||
LIBRARIES := \${PETSC_WITH_EXTERNAL_LIB}
|
||||
includes:
|
||||
\t@echo \${INCLUDE_DIRS}
|
||||
extlibs:
|
||||
\t@echo \${LIBRARIES}
|
||||
")
|
||||
|
||||
# CMake will execute each target in the ${petsc_config_makefile}
|
||||
# to acquire corresponding PETSc Variables.
|
||||
find_program (MAKE_EXECUTABLE NAMES gmake make)
|
||||
# Find the PETSc includes directory settings
|
||||
execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "includes"
|
||||
RESULT_VARIABLE PETSC_INCLUDES_RETURN
|
||||
OUTPUT_VARIABLE petsc_includes
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||||
OUTPUT_STRIP_TRAILING_WHITESPACE)
|
||||
# Find the PETSc external linking directory settings
|
||||
execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "extlibs"
|
||||
RESULT_VARIABLE PETSC_EXTERNAL_LIB_RETURN
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||||
OUTPUT_VARIABLE petsc_external_lib
|
||||
OUTPUT_STRIP_TRAILING_WHITESPACE)
|
||||
# Remove temporary makefile, no need to keep it anymore.
|
||||
file (REMOVE_RECURSE ${TEMPDIR})
|
||||
|
||||
# Remove duplicate compiler and linker flags
|
||||
string (REGEX MATCHALL "-I([^\" ]+)" TMP_LIST "${petsc_includes}")
|
||||
list (REMOVE_DUPLICATES TMP_LIST)
|
||||
foreach (dir ${TMP_LIST})
|
||||
set (PETSC_INCLUDES "${PETSC_INCLUDES} ${dir}")
|
||||
endforeach (dir)
|
||||
string (REGEX MATCHALL "-[lLW]([^\" ]+)" TMP_LIST "${petsc_external_lib}")
|
||||
list (REMOVE_DUPLICATES TMP_LIST)
|
||||
foreach (exlib ${TMP_LIST})
|
||||
set (PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB} ${exlib}")
|
||||
endforeach (exlib)
|
||||
|
||||
message ("Found PETSC_DIR:\n${PETSC_DIR}\n" )
|
||||
message ("Found PETSC_INCLUDES:\n${PETSC_INCLUDES}\n" )
|
||||
message ("Found PETSC_EXTERNAL_LIB:\n${PETSC_EXTERNAL_LIB}\n")
|
||||
|
||||
#---------------------------------------------------------------------------------------
|
||||
# Now start to care about DAMASK
|
||||
|
||||
# DAMASK solver defines project to build
|
||||
string(TOLOWER ${DAMASK_SOLVER} DAMASK_SOLVER)
|
||||
# Solver determines name of project
|
||||
string(TOLOWER "${DAMASK_SOLVER}" DAMASK_SOLVER)
|
||||
if (DAMASK_SOLVER STREQUAL "grid")
|
||||
project (damask-grid HOMEPAGE_URL https://damask.mpie.de LANGUAGES Fortran C)
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add_definitions (-DGrid)
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@ -92,10 +25,13 @@ elseif (DAMASK_SOLVER STREQUAL "mesh")
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else ()
|
||||
message (FATAL_ERROR "Build target (DAMASK_SOLVER) is not defined")
|
||||
endif ()
|
||||
add_definitions (-DDAMASKVERSION="${DAMASK_VERSION}")
|
||||
add_definitions (-DPETSc)
|
||||
|
||||
message ("\nBuilding ${CMAKE_PROJECT_NAME}\n")
|
||||
file (STRINGS ${PROJECT_SOURCE_DIR}/VERSION DAMASK_VERSION)
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||||
|
||||
message ("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION}\n")
|
||||
|
||||
add_definitions (-DPETSc)
|
||||
add_definitions (-DDAMASKVERSION="${DAMASK_VERSION}")
|
||||
|
||||
if (CMAKE_BUILD_TYPE STREQUAL "")
|
||||
set (CMAKE_BUILD_TYPE "RELEASE")
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||||
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@ -139,12 +75,22 @@ if (CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
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include (Compiler-Intel)
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||||
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
|
||||
include (Compiler-GNU)
|
||||
elseif(CMAKE_Fortran_COMPILER_ID STREQUAL "PGI")
|
||||
include (Compiler-PGI)
|
||||
else ()
|
||||
message (FATAL_ERROR "Compiler type (CMAKE_Fortran_COMPILER_ID) not recognized")
|
||||
endif ()
|
||||
|
||||
file (STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_EXTERNAL_LIB REGEX "PETSC_WITH_EXTERNAL_LIB = .*$?")
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||||
string (REGEX MATCHALL "-[lLW]([^\" ]+)" PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB}")
|
||||
list (REMOVE_DUPLICATES PETSC_EXTERNAL_LIB)
|
||||
string (REPLACE ";" " " PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB}")
|
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message ("PETSC_EXTERNAL_LIB:\n${PETSC_EXTERNAL_LIB}\n")
|
||||
|
||||
file (STRINGS "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/petsc/conf/petscvariables" PETSC_INCLUDES REGEX "PETSC_FC_INCLUDES = .*$?")
|
||||
string (REGEX MATCHALL "-I([^\" ]+)" PETSC_INCLUDES "${PETSC_INCLUDES}")
|
||||
list (REMOVE_DUPLICATES PETSC_INCLUDES)
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||||
string (REPLACE ";" " " PETSC_INCLUDES "${PETSC_INCLUDES}")
|
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message ("PETSC_INCLUDES:\n${PETSC_INCLUDES}\n")
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||||
|
||||
set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${BUILDCMD_PRE} ${OPENMP_FLAGS} ${STANDARD_CHECK} ${OPTIMIZATION_FLAGS} ${COMPILE_FLAGS} ${PRECISION_FLAGS}")
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||||
set (CMAKE_Fortran_LINK_EXECUTABLE "${BUILDCMD_PRE} ${CMAKE_Fortran_COMPILER} ${OPENMP_FLAGS} ${OPTIMIZATION_FLAGS} ${LINKER_FLAGS}")
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||||
|
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2
PRIVATE
2
PRIVATE
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@ -1 +1 @@
|
|||
Subproject commit 95f7faea920dd6956884e4a55f72e5d5b1ffcdc8
|
||||
Subproject commit 0744cf7f93dbd06423baaae97a67959f11c3e6a5
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||||
|
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@ -1,52 +0,0 @@
|
|||
###################################################################################################
|
||||
# PGI Compiler
|
||||
###################################################################################################
|
||||
|
||||
if (OPENMP)
|
||||
set (OPENMP_FLAGS "-mp")
|
||||
else ()
|
||||
set (OPENMP_FLAGS "-nomp")
|
||||
endif ()
|
||||
|
||||
|
||||
if (OPTIMIZATION STREQUAL "OFF")
|
||||
set (OPTIMIZATION_FLAGS "-O0" )
|
||||
elseif (OPTIMIZATION STREQUAL "DEFENSIVE")
|
||||
set (OPTIMIZATION_FLAGS "-O2 -fast")
|
||||
elseif (OPTIMIZATION STREQUAL "AGGRESSIVE")
|
||||
set (OPTIMIZATION_FLAGS "-O4 -fast -Mvect=sse")
|
||||
endif ()
|
||||
|
||||
set (STANDARD_CHECK "-Mallocatable=03 -Mstandard")
|
||||
|
||||
#------------------------------------------------------------------------------------------------
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||||
# Fine tuning compilation options
|
||||
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Mpreprocess")
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# preprocessor
|
||||
|
||||
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Minfo=all")
|
||||
# instructs the compiler to produce information on standard error
|
||||
|
||||
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Minform=warn")
|
||||
# instructs the compiler to display error messages at the specified and higher levels
|
||||
|
||||
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Mdclchk")
|
||||
# instructs the compiler to require that all program variables be declared
|
||||
|
||||
#------------------------------------------------------------------------------------------------O
|
||||
# Runtime debugging
|
||||
set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
|
||||
# Includes debugging information in the object module; sets the optimization level to zero unless a -O option is present on the command line
|
||||
set (DEBUG_FLAGS "${DEBUG_FLAGS} -C")
|
||||
# Generates code to check array bounds
|
||||
set (DEBUG_FLAGS "${DEBUG_FLAGS} -Mchkptr")
|
||||
# Check for NULL pointers (pgf95, pgfortran only)
|
||||
set (DEBUG_FLAGS "${DEBUG_FLAGS} -Mchkstk")
|
||||
# Check the stack for available space upon entry to and before the start of a parallel region. Useful when many private variables are declared
|
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set (DEBUG_FLAGS "${DEBUG_FLAGS} -Mbounds")
|
||||
# Specifies whether array bounds checking is enabled or disabled
|
||||
|
||||
#------------------------------------------------------------------------------------------------
|
||||
# precision settings
|
||||
set (PRECISION_FLAGS "${PRECISION_FLAGS} -r8")
|
||||
# Determines whether the compiler promotes REAL variables and constants to DOUBLE PRECISION
|
||||
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@ -17,7 +17,7 @@ phase:
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atol_xi: 1.0
|
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dot_gamma_0_sl: 0.001
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h_0_sl_sl: 75e6
|
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h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
|
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h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
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output: [xi_sl]
|
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xi_0_sl: [31e6]
|
||||
|
|
|
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|
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@ -51,5 +51,5 @@ D0 4.0e-5 # Vacancy diffusion prefactor [m**2/
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Qsd 4.5e-19 # Activation energy for climb [J]
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||||
Catomicvolume 1.0 # Adj. parameter controlling the atomic volume [in b]
|
||||
Cedgedipmindistance 1.0 # Adj. parameter controlling the minimum dipole distance [in b]
|
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interaction_slipslip 0.009 0.009 0.72 0.05 0.09 0.06
|
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interaction_slipslip 0.009 0.72 0.009 0.05 0.05 0.06 0.09
|
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nonschmid_coefficients 0.938 0.71 4.43 0.0 0.0 0.0
|
||||
|
|
|
|||
|
|
@ -19,7 +19,7 @@ TWIP_Steel_FeMnC:
|
|||
D_0: 4.0e-5 # Vacancy diffusion prefactor / m^2/s
|
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D_a: 1.0 # minimum dipole distance / b
|
||||
Q_cl: 4.5e-19 # Activation energy for climb / J
|
||||
h_sl_sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.122] # Interaction coefficients (Kubin et al. 2008)
|
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h_sl_sl: [0.122, 0.122, 0.625, 0.07, 0.137, 0.137, 0.122] # Interaction coefficients (Kubin et al. 2008)
|
||||
# shear band parameters
|
||||
xi_sb: 180.0e6
|
||||
Q_sb: 3.7e-19
|
||||
|
|
|
|||
|
|
@ -18,4 +18,4 @@ Tungsten:
|
|||
D_0: 4.0e-5 # Vacancy diffusion prefactor / m^2/s
|
||||
D_a: 1.0 # minimum dipole distance / b
|
||||
Q_cl: 4.5e-19 # Activation energy for climb / J
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
h_sl_sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
|
|
|
|||
|
|
@ -52,7 +52,7 @@ q 1 # exponent for thermal barrier
|
|||
attackFrequency 50e9 # attack frequency in Hz
|
||||
surfaceTransmissivity 1.0 # transmissivity of free surfaces for dislocation flux
|
||||
grainboundaryTransmissivity 0.0 # transmissivity of grain boundaries for dislocation flux (grain bundaries are identified as interfaces with different textures on both sides); if not set or set to negative number, the subroutine automatically determines the transmissivity at the grain boundary
|
||||
interaction_SlipSlip 0 0 0.625 0.07 0.137 0.122 # Dislocation interaction coefficient
|
||||
interaction_SlipSlip 0 0 0.625 0.07 0.137 0.137 0.122 # Dislocation interaction coefficient
|
||||
linetension 0.8 # constant indicating the effect of the line tension on the hardening coefficients (0 to 1)
|
||||
edgejog 1.0 # fraction of annihilated screw dipoles that forms edge jogs (0 to 1)
|
||||
shortRangeStressCorrection 0 # switch for use of short range correction stress
|
||||
|
|
|
|||
|
|
@ -57,6 +57,6 @@ significantN 1
|
|||
shortRangeStressCorrection 0
|
||||
CFLfactor 1.1 # safety factor for CFL flux check (numerical parameter)
|
||||
r 1
|
||||
interaction_SlipSlip 0 0 0.625 0.07 0.137 0.122 # Dislocation interaction coefficient
|
||||
interaction_SlipSlip 0 0 0.625 0.07 0.137 0.137 0.122 # Dislocation interaction coefficient
|
||||
linetension 0.8
|
||||
edgejog 0.01 # 0.2
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@ Aluminum:
|
|||
a_sl: 2.25
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl_sl: 75e6
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
output: [xi_sl, gamma_sl]
|
||||
type: phenopowerlaw
|
||||
|
|
|
|||
|
|
@ -10,7 +10,7 @@ Ferrite:
|
|||
a_sl: 2.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl_sl: 1000.0e6
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
h_sl_sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
type: phenopowerlaw
|
||||
xi_0_sl: [95.e6, 96.e6]
|
||||
|
|
|
|||
|
|
@ -10,7 +10,7 @@ Martensite:
|
|||
a_sl: 2.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl_sl: 563.0e9
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
h_sl_sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
type: phenopowerlaw
|
||||
xi_0_sl: [405.8e6, 456.7e6]
|
||||
|
|
|
|||
|
|
@ -1,8 +1,11 @@
|
|||
N_cl: [3]
|
||||
dot_o: 1e-3
|
||||
g_crit: [0.50e7]
|
||||
q: 20
|
||||
s_crit: [0.006666]
|
||||
type: anisobrittle
|
||||
N_cl: [3]
|
||||
g_crit: [0.50e7]
|
||||
s_crit: [0.006666]
|
||||
dot_o: 1e-3
|
||||
q: 20
|
||||
|
||||
output: [f_phi]
|
||||
|
||||
D_11: 1.0
|
||||
M: 0.001
|
||||
|
|
|
|||
|
|
@ -0,0 +1,9 @@
|
|||
type: isobrittle
|
||||
W_crit: 1400000.0
|
||||
m: 1.0
|
||||
isoBrittle_atol: 0.01
|
||||
|
||||
output: [f_phi]
|
||||
|
||||
D_11: 1.0
|
||||
M: 0.001
|
||||
|
|
@ -18,7 +18,7 @@ q_sl: [1.55, 1.55]
|
|||
i_sl: [23.3, 23.3]
|
||||
D_a: 7.4 # C_anni
|
||||
B: [0.001, 0.001]
|
||||
h_sl_sl: [0.1, 0.1, 0.72, 0.053, 0.137, 0.073]
|
||||
h_sl_sl: [0.1, 0.72, 0.1, 0.053, 0.053, 0.073, 0.137, 0.72, 0.72, 0.053, 0.053, 0.053, 0.053, 0.073, 0.073, 0.073, 0.073, 0.073, 0.073, 0.137, 0.073, 0.073, 0.137, 0.073]
|
||||
D_0: 4.000E-05
|
||||
Q_cl: 5.400E-19 # no recovery!
|
||||
D: 40e-6 # estimated
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@ N_sl: [12]
|
|||
n_sl: 83
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl_sl: 75e6
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
a_sl: 1.0
|
||||
xi_0_sl: [26e6]
|
||||
xi_inf_sl: [53e6]
|
||||
|
|
|
|||
|
|
@ -17,7 +17,7 @@ phase:
|
|||
atol_xi: 1.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl_sl: 75e6
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
output: [xi_sl]
|
||||
xi_0_sl: [31e6]
|
||||
|
|
|
|||
|
|
@ -1,22 +1,22 @@
|
|||
homogenization:
|
||||
SX:
|
||||
N_constituents: 1
|
||||
mechanics: {type: pass}
|
||||
mechanical: {type: pass}
|
||||
|
||||
phase:
|
||||
Aluminum:
|
||||
lattice: cF
|
||||
mechanics:
|
||||
mechanical:
|
||||
output: [F, P, F_e, F_p, L_p]
|
||||
elasticity: {type: Hooke, C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9}
|
||||
plasticity:
|
||||
elastic: {type: Hooke, C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9}
|
||||
plastic:
|
||||
type: phenopowerlaw
|
||||
N_sl: [12]
|
||||
a_sl: 2.25
|
||||
atol_xi: 1.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl_sl: 75e6
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
output: [xi_sl]
|
||||
xi_0_sl: [31e6]
|
||||
|
|
|
|||
|
|
@ -503,7 +503,7 @@ then
|
|||
PROFILE=" $PROFILE -pg"
|
||||
fi
|
||||
|
||||
FORT_OPT="-c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr -mp1 -WB -fp-model source"
|
||||
FORT_OPT="-c -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr -mp1 -WB -fp-model source"
|
||||
if test "$MTHREAD" = "OPENMP"
|
||||
then
|
||||
FORT_OPT=" $FORT_OPT -qopenmp"
|
||||
|
|
@ -541,15 +541,15 @@ fi
|
|||
|
||||
|
||||
# DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
|
||||
DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
-fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
|
||||
-qopenmp -qopenmp-threadprivate=compat\
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
-fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
|
||||
-qopenmp -qopenmp-threadprivate=compat\
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
-fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
|
||||
-qopenmp -qopenmp-threadprivate=compat\
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
|
|
|
|||
|
|
@ -14,7 +14,6 @@ from . import tensor # noqa
|
|||
from . import mechanics # noqa
|
||||
from . import solver # noqa
|
||||
from . import grid_filters # noqa
|
||||
from . import lattice # noqa
|
||||
#Modules that contain only one class (of the same name), are prefixed by a '_'.
|
||||
#For example, '_colormap' containsa class called 'Colormap' which is imported as 'damask.Colormap'.
|
||||
from ._rotation import Rotation # noqa
|
||||
|
|
|
|||
|
|
@ -110,13 +110,13 @@ class Colormap(mpl.colors.ListedColormap):
|
|||
low_,high_ = map(Colormap._rgb2msh,low_high)
|
||||
|
||||
elif model.lower() == 'hsv':
|
||||
if np.any(low_high<0) or np.any(low_high[:,1:3]>1) or np.any(low_high[:,0]>360):
|
||||
if np.any(low_high<0) or np.any(low_high>[360,1,1]):
|
||||
raise ValueError(f'HSV color {low} | {high} are out of range.')
|
||||
|
||||
low_,high_ = map(Colormap._hsv2msh,low_high)
|
||||
|
||||
elif model.lower() == 'hsl':
|
||||
if np.any(low_high<0) or np.any(low_high[:,1:3]>1) or np.any(low_high[:,0]>360):
|
||||
if np.any(low_high<0) or np.any(low_high>[360,1,1]):
|
||||
raise ValueError(f'HSL color {low} | {high} are out of range.')
|
||||
|
||||
low_,high_ = map(Colormap._hsl2msh,low_high)
|
||||
|
|
|
|||
|
|
@ -63,6 +63,30 @@ kinematics = {
|
|||
[+1,-1,+1 , -1,+1,+2],
|
||||
[-1,+1,+1 , +1,-1,+2],
|
||||
[+1,+1,+1 , +1,+1,-2],
|
||||
[+1,+1,-1 , +1,+2,+3],
|
||||
[+1,-1,+1 , -1,+2,+3],
|
||||
[-1,+1,+1 , +1,-2,+3],
|
||||
[+1,+1,+1 , +1,+2,-3],
|
||||
[+1,-1,+1 , +1,+3,+2],
|
||||
[+1,+1,-1 , -1,+3,+2],
|
||||
[+1,+1,+1 , +1,-3,+2],
|
||||
[-1,+1,+1 , +1,+3,-2],
|
||||
[+1,+1,-1 , +2,+1,+3],
|
||||
[+1,-1,+1 , -2,+1,+3],
|
||||
[-1,+1,+1 , +2,-1,+3],
|
||||
[+1,+1,+1 , +2,+1,-3],
|
||||
[+1,-1,+1 , +2,+3,+1],
|
||||
[+1,+1,-1 , -2,+3,+1],
|
||||
[+1,+1,+1 , +2,-3,+1],
|
||||
[-1,+1,+1 , +2,+3,-1],
|
||||
[-1,+1,+1 , +3,+1,+2],
|
||||
[+1,+1,+1 , -3,+1,+2],
|
||||
[+1,+1,-1 , +3,-1,+2],
|
||||
[+1,-1,+1 , +3,+1,-2],
|
||||
[-1,+1,+1 , +3,+2,+1],
|
||||
[+1,+1,+1 , -3,+2,+1],
|
||||
[+1,+1,-1 , +3,-2,+1],
|
||||
[+1,-1,+1 , +3,+2,-1],
|
||||
],'d'),
|
||||
'twin' : _np.array([
|
||||
[-1, 1, 1, 2, 1, 1],
|
||||
|
|
@ -5,6 +5,35 @@ import numpy as np
|
|||
from . import Rotation
|
||||
from . import util
|
||||
from . import tensor
|
||||
from . import _lattice
|
||||
|
||||
_crystal_families = ['triclinic',
|
||||
'monoclinic',
|
||||
'orthorhombic',
|
||||
'tetragonal',
|
||||
'hexagonal',
|
||||
'cubic']
|
||||
|
||||
_lattice_symmetries = {
|
||||
'aP': 'triclinic',
|
||||
|
||||
'mP': 'monoclinic',
|
||||
'mS': 'monoclinic',
|
||||
|
||||
'oP': 'orthorhombic',
|
||||
'oS': 'orthorhombic',
|
||||
'oI': 'orthorhombic',
|
||||
'oF': 'orthorhombic',
|
||||
|
||||
'tP': 'tetragonal',
|
||||
'tI': 'tetragonal',
|
||||
|
||||
'hP': 'hexagonal',
|
||||
|
||||
'cP': 'cubic',
|
||||
'cI': 'cubic',
|
||||
'cF': 'cubic',
|
||||
}
|
||||
|
||||
_parameter_doc = \
|
||||
"""lattice : str
|
||||
|
|
@ -33,7 +62,7 @@ class Orientation(Rotation):
|
|||
"""
|
||||
Representation of crystallographic orientation as combination of rotation and either crystal family or Bravais lattice.
|
||||
|
||||
The crystal family is one of Orientation.crystal_families:
|
||||
The crystal family is one of:
|
||||
|
||||
- triclinic
|
||||
- monoclinic
|
||||
|
|
@ -45,7 +74,7 @@ class Orientation(Rotation):
|
|||
and enables symmetry-related operations such as
|
||||
"equivalent", "reduced", "disorientation", "IPF_color", or "to_SST".
|
||||
|
||||
The Bravais lattice is one of Orientation.lattice_symmetries:
|
||||
The Bravais lattice is given in the Pearson notation:
|
||||
|
||||
- triclinic
|
||||
- aP : primitive
|
||||
|
|
@ -85,35 +114,6 @@ class Orientation(Rotation):
|
|||
|
||||
"""
|
||||
|
||||
crystal_families = ['triclinic',
|
||||
'monoclinic',
|
||||
'orthorhombic',
|
||||
'tetragonal',
|
||||
'hexagonal',
|
||||
'cubic']
|
||||
|
||||
lattice_symmetries = {
|
||||
'aP': 'triclinic',
|
||||
|
||||
'mP': 'monoclinic',
|
||||
'mS': 'monoclinic',
|
||||
|
||||
'oP': 'orthorhombic',
|
||||
'oS': 'orthorhombic',
|
||||
'oI': 'orthorhombic',
|
||||
'oF': 'orthorhombic',
|
||||
|
||||
'tP': 'tetragonal',
|
||||
'tI': 'tetragonal',
|
||||
|
||||
'hP': 'hexagonal',
|
||||
|
||||
'cP': 'cubic',
|
||||
'cI': 'cubic',
|
||||
'cF': 'cubic',
|
||||
}
|
||||
|
||||
|
||||
@util.extend_docstring(_parameter_doc)
|
||||
def __init__(self,
|
||||
rotation = None,
|
||||
|
|
@ -132,34 +132,17 @@ class Orientation(Rotation):
|
|||
Defaults to no rotation.
|
||||
|
||||
"""
|
||||
from damask.lattice import kinematics
|
||||
|
||||
Rotation.__init__(self) if rotation is None else Rotation.__init__(self,rotation=rotation)
|
||||
|
||||
if ( lattice not in self.lattice_symmetries
|
||||
and lattice not in self.crystal_families):
|
||||
raise KeyError(f'Lattice "{lattice}" is unknown')
|
||||
|
||||
self.family = None
|
||||
self.lattice = None
|
||||
self.a = None
|
||||
self.b = None
|
||||
self.c = None
|
||||
self.alpha = None
|
||||
self.beta = None
|
||||
self.gamma = None
|
||||
self.kinematics = None
|
||||
|
||||
if lattice in self.lattice_symmetries:
|
||||
self.family = self.lattice_symmetries[lattice]
|
||||
if lattice in _lattice_symmetries:
|
||||
self.family = _lattice_symmetries[lattice]
|
||||
self.lattice = lattice
|
||||
|
||||
self.a = 1 if a is None else a
|
||||
self.b = b
|
||||
self.c = c
|
||||
self.alpha = (np.radians(alpha) if degrees else alpha) if alpha is not None else None
|
||||
self.beta = (np.radians(beta) if degrees else beta) if beta is not None else None
|
||||
self.gamma = (np.radians(gamma) if degrees else gamma) if gamma is not None else None
|
||||
|
||||
self.a = float(self.a) if self.a is not None else \
|
||||
(self.b / self.ratio['b'] if self.b is not None and self.ratio['b'] is not None else
|
||||
self.c / self.ratio['c'] if self.c is not None and self.ratio['c'] is not None else None)
|
||||
|
|
@ -171,9 +154,13 @@ class Orientation(Rotation):
|
|||
(self.a * self.ratio['c'] if self.a is not None and self.ratio['c'] is not None else
|
||||
self.b / self.ratio['b'] * self.ratio['c']
|
||||
if self.c is not None and self.ratio['b'] is not None and self.ratio['c'] is not None else None)
|
||||
self.alpha = self.alpha if self.alpha is not None else self.immutable['alpha'] if 'alpha' in self.immutable else None
|
||||
self.beta = self.beta if self.beta is not None else self.immutable['beta'] if 'beta' in self.immutable else None
|
||||
self.gamma = self.gamma if self.gamma is not None else self.immutable['gamma'] if 'gamma' in self.immutable else None
|
||||
|
||||
self.alpha = np.radians(alpha) if degrees and alpha is not None else alpha
|
||||
self.beta = np.radians(beta) if degrees and beta is not None else beta
|
||||
self.gamma = np.radians(gamma) if degrees and gamma is not None else gamma
|
||||
if self.alpha is None and 'alpha' in self.immutable: self.alpha = self.immutable['alpha']
|
||||
if self.beta is None and 'beta' in self.immutable: self.beta = self.immutable['beta']
|
||||
if self.gamma is None and 'gamma' in self.immutable: self.gamma = self.immutable['gamma']
|
||||
|
||||
if \
|
||||
(self.a is None) \
|
||||
|
|
@ -190,16 +177,22 @@ class Orientation(Rotation):
|
|||
> np.sum(np.roll([self.alpha,self.beta,self.gamma],r)[1:]) for r in range(3)]):
|
||||
raise ValueError ('Each lattice angle must be less than sum of others')
|
||||
|
||||
if self.lattice in kinematics:
|
||||
master = kinematics[self.lattice]
|
||||
if self.lattice in _lattice.kinematics:
|
||||
master = _lattice.kinematics[self.lattice]
|
||||
self.kinematics = {}
|
||||
for m in master:
|
||||
self.kinematics[m] = {'direction':master[m][:,0:3],'plane':master[m][:,3:6]} \
|
||||
if master[m].shape[-1] == 6 else \
|
||||
{'direction':self.Bravais_to_Miller(uvtw=master[m][:,0:4]),
|
||||
'plane': self.Bravais_to_Miller(hkil=master[m][:,4:8])}
|
||||
elif lattice in self.crystal_families:
|
||||
elif lattice in _crystal_families:
|
||||
self.family = lattice
|
||||
self.lattice = None
|
||||
|
||||
self.a = self.b = self.c = None
|
||||
self.alpha = self.beta = self.gamma = None
|
||||
else:
|
||||
raise KeyError(f'Lattice "{lattice}" is unknown')
|
||||
|
||||
|
||||
def __repr__(self):
|
||||
|
|
@ -676,11 +669,9 @@ class Orientation(Rotation):
|
|||
https://doi.org/10.1016/j.actamat.2004.11.021
|
||||
|
||||
"""
|
||||
from damask.lattice import relations
|
||||
|
||||
if model not in relations:
|
||||
if model not in _lattice.relations:
|
||||
raise KeyError(f'Orientation relationship "{model}" is unknown')
|
||||
r = relations[model]
|
||||
r = _lattice.relations[model]
|
||||
|
||||
if self.lattice not in r:
|
||||
raise KeyError(f'Relationship "{model}" not supported for lattice "{self.lattice}"')
|
||||
|
|
|
|||
|
|
@ -629,7 +629,7 @@ class Rotation:
|
|||
else:
|
||||
if np.any(qu[...,0] < 0.0):
|
||||
raise ValueError('Quaternion with negative first (real) component.')
|
||||
if not np.all(np.isclose(np.linalg.norm(qu,axis=-1), 1.0)):
|
||||
if not np.all(np.isclose(np.linalg.norm(qu,axis=-1), 1.0,rtol=0.0)):
|
||||
raise ValueError('Quaternion is not of unit length.')
|
||||
|
||||
return Rotation(qu)
|
||||
|
|
|
|||
|
|
@ -384,7 +384,7 @@ class Table:
|
|||
|
||||
Returns
|
||||
-------
|
||||
udated : damask.Table
|
||||
updated : damask.Table
|
||||
Updated table.
|
||||
|
||||
"""
|
||||
|
|
@ -412,7 +412,7 @@ class Table:
|
|||
|
||||
Returns
|
||||
-------
|
||||
udated : damask.Table
|
||||
updated : damask.Table
|
||||
Updated table.
|
||||
|
||||
"""
|
||||
|
|
@ -435,7 +435,7 @@ class Table:
|
|||
|
||||
Returns
|
||||
-------
|
||||
udated : damask.Table
|
||||
updated : damask.Table
|
||||
Updated table.
|
||||
|
||||
"""
|
||||
|
|
@ -461,7 +461,7 @@ class Table:
|
|||
|
||||
Returns
|
||||
-------
|
||||
udated : damask.Table
|
||||
updated : damask.Table
|
||||
Updated table.
|
||||
|
||||
"""
|
||||
|
|
@ -494,7 +494,7 @@ class Table:
|
|||
|
||||
Returns
|
||||
-------
|
||||
udated : damask.Table
|
||||
updated : damask.Table
|
||||
Updated table.
|
||||
|
||||
"""
|
||||
|
|
@ -519,7 +519,7 @@ class Table:
|
|||
|
||||
Returns
|
||||
-------
|
||||
udated : damask.Table
|
||||
updated : damask.Table
|
||||
Updated table.
|
||||
|
||||
"""
|
||||
|
|
|
|||
|
|
@ -150,9 +150,8 @@ class VTK:
|
|||
----------
|
||||
fname : str or pathlib.Path
|
||||
Filename for reading. Valid extensions are .vtr, .vtu, .vtp, and .vtk.
|
||||
dataset_type : str, optional
|
||||
dataset_type : {'vtkRectilinearGrid', 'vtkUnstructuredGrid', 'vtkPolyData'}, optional
|
||||
Name of the vtk.vtkDataSet subclass when opening a .vtk file.
|
||||
Valid types are vtkRectilinearGrid, vtkUnstructuredGrid, and vtkPolyData.
|
||||
|
||||
Returns
|
||||
-------
|
||||
|
|
|
|||
|
|
@ -124,9 +124,6 @@ def strain(F,t,m):
|
|||
"""
|
||||
Calculate strain tensor (Seth–Hill family).
|
||||
|
||||
For details refer to https://en.wikipedia.org/wiki/Finite_strain_theory and
|
||||
https://de.wikipedia.org/wiki/Verzerrungstensor
|
||||
|
||||
Parameters
|
||||
----------
|
||||
F : numpy.ndarray of shape (...,3,3)
|
||||
|
|
@ -142,6 +139,11 @@ def strain(F,t,m):
|
|||
epsilon : numpy.ndarray of shape (...,3,3)
|
||||
Strain of F.
|
||||
|
||||
References
|
||||
----------
|
||||
https://en.wikipedia.org/wiki/Finite_strain_theory
|
||||
https://de.wikipedia.org/wiki/Verzerrungstensor
|
||||
|
||||
"""
|
||||
if t == 'V':
|
||||
w,n = _np.linalg.eigh(deformation_Cauchy_Green_left(F))
|
||||
|
|
@ -150,7 +152,6 @@ def strain(F,t,m):
|
|||
|
||||
if m > 0.0:
|
||||
eps = 1.0/(2.0*abs(m)) * (+ _np.einsum('...j,...kj,...lj',w**m,n,n) - _np.eye(3))
|
||||
|
||||
elif m < 0.0:
|
||||
eps = 1.0/(2.0*abs(m)) * (- _np.einsum('...j,...kj,...lj',w**m,n,n) + _np.eye(3))
|
||||
else:
|
||||
|
|
|
|||
|
|
@ -3,8 +3,8 @@
|
|||
from scipy import spatial as _spatial
|
||||
import numpy as _np
|
||||
|
||||
from . import util
|
||||
from . import grid_filters
|
||||
from . import util as _util
|
||||
from . import grid_filters as _grid_filters
|
||||
|
||||
|
||||
def from_random(size,N_seeds,cells=None,rng_seed=None):
|
||||
|
|
@ -34,7 +34,7 @@ def from_random(size,N_seeds,cells=None,rng_seed=None):
|
|||
if cells is None:
|
||||
coords = rng.random((N_seeds,3)) * size
|
||||
else:
|
||||
grid_coords = grid_filters.coordinates0_point(cells,size).reshape(-1,3,order='F')
|
||||
grid_coords = _grid_filters.coordinates0_point(cells,size).reshape(-1,3,order='F')
|
||||
coords = grid_coords[rng.choice(_np.prod(cells),N_seeds, replace=False)] \
|
||||
+ _np.broadcast_to(size/cells,(N_seeds,3))*(rng.random((N_seeds,3))*.5-.25) # wobble without leaving cells
|
||||
|
||||
|
|
@ -73,7 +73,7 @@ def from_Poisson_disc(size,N_seeds,N_candidates,distance,periodic=True,rng_seed=
|
|||
|
||||
s = 1
|
||||
i = 0
|
||||
progress = util._ProgressBar(N_seeds+1,'',50)
|
||||
progress = _util._ProgressBar(N_seeds+1,'',50)
|
||||
while s < N_seeds:
|
||||
candidates = rng.random((N_candidates,3))*_np.broadcast_to(size,(N_candidates,3))
|
||||
tree = _spatial.cKDTree(coords[:s],boxsize=size) if periodic else \
|
||||
|
|
@ -120,7 +120,7 @@ def from_grid(grid,selection=None,invert=False,average=False,periodic=True):
|
|||
material = grid.material.reshape((-1,1),order='F')
|
||||
mask = _np.full(grid.cells.prod(),True,dtype=bool) if selection is None else \
|
||||
_np.isin(material,selection,invert=invert).flatten()
|
||||
coords = grid_filters.coordinates0_point(grid.cells,grid.size).reshape(-1,3,order='F')
|
||||
coords = _grid_filters.coordinates0_point(grid.cells,grid.size).reshape(-1,3,order='F')
|
||||
|
||||
if not average:
|
||||
return (coords[mask],material[mask])
|
||||
|
|
|
|||
|
|
@ -1,3 +1,5 @@
|
|||
"""Miscellaneous helper functionality."""
|
||||
|
||||
import sys
|
||||
import datetime
|
||||
import os
|
||||
|
|
@ -177,26 +179,36 @@ def execute(cmd,wd='./',env=None):
|
|||
|
||||
|
||||
def natural_sort(key):
|
||||
"""
|
||||
Natural sort.
|
||||
|
||||
For use in python's 'sorted'.
|
||||
|
||||
References
|
||||
----------
|
||||
https://en.wikipedia.org/wiki/Natural_sort_order
|
||||
|
||||
"""
|
||||
convert = lambda text: int(text) if text.isdigit() else text
|
||||
return [ convert(c) for c in re.split('([0-9]+)', key) ]
|
||||
|
||||
|
||||
def show_progress(iterable,N_iter=None,prefix='',bar_length=50):
|
||||
"""
|
||||
Decorate a loop with a status bar.
|
||||
Decorate a loop with a progress bar.
|
||||
|
||||
Use similar like enumerate.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
iterable : iterable/function with yield statement
|
||||
iterable : iterable or function with yield statement
|
||||
Iterable (or function with yield statement) to be decorated.
|
||||
N_iter : int
|
||||
Total # of iterations. Needed if number of iterations can not be obtained as len(iterable).
|
||||
prefix : str, optional.
|
||||
N_iter : int, optional
|
||||
Total number of iterations. Required unless obtainable as len(iterable).
|
||||
prefix : str, optional
|
||||
Prefix string.
|
||||
bar_length : int, optional
|
||||
Character length of bar. Defaults to 50.
|
||||
Length of progress bar in characters. Defaults to 50.
|
||||
|
||||
"""
|
||||
if N_iter in [0,1] or (hasattr(iterable,'__len__') and len(iterable) <= 1):
|
||||
|
|
@ -509,6 +521,7 @@ def dict_prune(d):
|
|||
v = dict_prune(v)
|
||||
if not isinstance(v,dict) or v != {}:
|
||||
new[k] = v
|
||||
|
||||
return new
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -12,7 +12,7 @@ setuptools.setup(
|
|||
author='The DAMASK team',
|
||||
author_email='damask@mpie.de',
|
||||
description='DAMASK library',
|
||||
long_description='Python library for pre and post processing of DAMASK simulations',
|
||||
long_description='Python library for managing DAMASK simulations',
|
||||
url='https://damask.mpie.de',
|
||||
packages=setuptools.find_packages(),
|
||||
include_package_data=True,
|
||||
|
|
|
|||
|
|
@ -23,3 +23,27 @@
|
|||
-0.2357022603955159 0.2357022603955159 0.4714045207910318 0.23570226039551587 -0.23570226039551587 -0.47140452079103173 -0.2357022603955159 0.2357022603955159 0.4714045207910318
|
||||
-0.2357022603955158 0.2357022603955158 -0.4714045207910316 0.2357022603955159 -0.2357022603955159 0.4714045207910318 0.2357022603955159 -0.2357022603955159 0.4714045207910318
|
||||
0.2357022603955159 0.23570226039551587 -0.4714045207910318 0.2357022603955159 0.23570226039551587 -0.4714045207910318 0.2357022603955159 0.23570226039551587 -0.4714045207910318
|
||||
0.1543033499620919 0.3086066999241838 0.4629100498862757 0.1543033499620919 0.3086066999241838 0.4629100498862757 -0.15430334996209194 -0.3086066999241839 -0.4629100498862758
|
||||
-0.15430334996209194 0.3086066999241839 0.4629100498862758 0.1543033499620919 -0.3086066999241838 -0.4629100498862757 -0.15430334996209194 0.3086066999241839 0.4629100498862758
|
||||
-0.15430334996209188 0.30860669992418377 -0.46291004988627565 0.15430334996209194 -0.3086066999241839 0.4629100498862758 0.15430334996209194 -0.3086066999241839 0.4629100498862758
|
||||
0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758
|
||||
0.15430334996209194 0.4629100498862758 0.3086066999241838 -0.1543033499620919 -0.4629100498862757 -0.30860669992418377 0.15430334996209194 0.4629100498862758 0.3086066999241838
|
||||
-0.1543033499620919 0.4629100498862757 0.30860669992418377 -0.1543033499620919 0.4629100498862757 0.30860669992418377 0.15430334996209194 -0.4629100498862758 -0.3086066999241838
|
||||
0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839
|
||||
-0.15430334996209188 -0.46291004988627565 0.30860669992418377 0.15430334996209194 0.4629100498862758 -0.3086066999241839 0.15430334996209194 0.4629100498862758 -0.3086066999241839
|
||||
0.3086066999241838 0.15430334996209188 0.4629100498862757 0.3086066999241838 0.15430334996209188 0.4629100498862757 -0.3086066999241839 -0.1543033499620919 -0.4629100498862758
|
||||
-0.3086066999241839 0.15430334996209197 0.4629100498862758 0.3086066999241838 -0.15430334996209194 -0.4629100498862757 -0.3086066999241839 0.15430334996209197 0.4629100498862758
|
||||
-0.30860669992418377 0.1543033499620919 -0.46291004988627565 0.3086066999241839 -0.15430334996209197 0.4629100498862758 0.3086066999241839 -0.15430334996209197 0.4629100498862758
|
||||
0.3086066999241839 0.1543033499620919 -0.4629100498862758 0.3086066999241839 0.1543033499620919 -0.4629100498862758 0.3086066999241839 0.1543033499620919 -0.4629100498862758
|
||||
0.3086066999241839 0.4629100498862758 0.15430334996209188 -0.3086066999241838 -0.4629100498862757 -0.15430334996209186 0.3086066999241839 0.4629100498862758 0.15430334996209188
|
||||
-0.3086066999241838 0.4629100498862757 0.15430334996209188 -0.3086066999241838 0.4629100498862757 0.15430334996209188 0.3086066999241839 -0.4629100498862758 -0.1543033499620919
|
||||
0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194
|
||||
-0.30860669992418377 -0.46291004988627565 0.15430334996209194 0.3086066999241839 0.4629100498862758 -0.154303349962092 0.3086066999241839 0.4629100498862758 -0.154303349962092
|
||||
-0.46291004988627565 -0.15430334996209186 -0.3086066999241837 0.4629100498862758 0.1543033499620919 0.3086066999241838 0.4629100498862758 0.1543033499620919 0.3086066999241838
|
||||
-0.4629100498862758 0.15430334996209197 0.3086066999241839 -0.4629100498862758 0.15430334996209197 0.3086066999241839 -0.4629100498862758 0.15430334996209197 0.3086066999241839
|
||||
0.4629100498862757 -0.15430334996209194 0.30860669992418377 0.4629100498862757 -0.15430334996209194 0.30860669992418377 -0.4629100498862758 0.15430334996209197 -0.3086066999241838
|
||||
0.4629100498862758 0.1543033499620919 -0.3086066999241839 -0.4629100498862757 -0.15430334996209188 0.3086066999241838 0.4629100498862758 0.1543033499620919 -0.3086066999241839
|
||||
-0.46291004988627565 -0.3086066999241837 -0.1543033499620918 0.4629100498862758 0.3086066999241838 0.15430334996209188 0.4629100498862758 0.3086066999241838 0.15430334996209188
|
||||
-0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194
|
||||
0.4629100498862757 -0.3086066999241838 0.1543033499620919 0.4629100498862757 -0.3086066999241838 0.1543033499620919 -0.4629100498862758 0.3086066999241839 -0.15430334996209194
|
||||
0.4629100498862758 0.3086066999241838 -0.154303349962092 -0.4629100498862757 -0.30860669992418377 0.15430334996209197 0.4629100498862758 0.3086066999241838 -0.154303349962092
|
||||
|
|
|
|||
|
|
@ -16,7 +16,7 @@ phase:
|
|||
atol_xi: 1.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl_sl: 75e6
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
output: [xi_sl]
|
||||
type: phenopowerlaw
|
||||
|
|
@ -33,7 +33,7 @@ phase:
|
|||
atol_xi: 1.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl_sl: 75e6
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
h_sl_sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
output: [xi_sl]
|
||||
type: phenopowerlaw
|
||||
|
|
|
|||
|
|
@ -665,7 +665,7 @@ phase:
|
|||
atol_xi: 1.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl_sl: 75e6
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
h_sl_sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
output: [xi_sl]
|
||||
type: phenopowerlaw
|
||||
|
|
|
|||
|
|
@ -16,7 +16,7 @@ phase:
|
|||
atol_xi: 1.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl_sl: 75e6
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
output: [xi_sl]
|
||||
type: phenopowerlaw
|
||||
|
|
|
|||
|
|
@ -5,9 +5,10 @@ from itertools import permutations
|
|||
from damask import Rotation
|
||||
from damask import Orientation
|
||||
from damask import Table
|
||||
from damask import lattice
|
||||
from damask import util
|
||||
from damask import grid_filters
|
||||
from damask import _lattice as lattice
|
||||
from damask._orientation import _crystal_families as crystal_families
|
||||
|
||||
|
||||
@pytest.fixture
|
||||
|
|
@ -22,7 +23,7 @@ def set_of_rodrigues(set_of_quaternions):
|
|||
|
||||
class TestOrientation:
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
@pytest.mark.parametrize('shape',[None,5,(4,6)])
|
||||
def test_equal(self,lattice,shape):
|
||||
R = Rotation.from_random(shape)
|
||||
|
|
@ -30,14 +31,14 @@ class TestOrientation:
|
|||
(Orientation(R,lattice) == Orientation(R,lattice)).all()
|
||||
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
@pytest.mark.parametrize('shape',[None,5,(4,6)])
|
||||
def test_unequal(self,lattice,shape):
|
||||
R = Rotation.from_random(shape)
|
||||
assert not ( Orientation(R,lattice) != Orientation(R,lattice) if shape is None else \
|
||||
(Orientation(R,lattice) != Orientation(R,lattice)).any())
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
@pytest.mark.parametrize('shape',[None,5,(4,6)])
|
||||
def test_close(self,lattice,shape):
|
||||
R = Orientation.from_random(lattice=lattice,shape=shape)
|
||||
|
|
@ -182,14 +183,14 @@ class TestOrientation:
|
|||
with pytest.raises(ValueError):
|
||||
Orientation(lattice='aP',a=1,b=2,c=3,alpha=45,beta=45,gamma=90.0001,degrees=True) # noqa
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
@pytest.mark.parametrize('angle',[10,20,30,40])
|
||||
def test_average(self,angle,lattice):
|
||||
o = Orientation.from_axis_angle(lattice=lattice,axis_angle=[[0,0,1,10],[0,0,1,angle]],degrees=True)
|
||||
avg_angle = o.average().as_axis_angle(degrees=True,pair=True)[1]
|
||||
assert np.isclose(avg_angle,10+(angle-10)/2.)
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
def test_reduced_equivalent(self,lattice):
|
||||
i = Orientation(lattice=lattice)
|
||||
o = Orientation.from_random(lattice=lattice)
|
||||
|
|
@ -197,7 +198,7 @@ class TestOrientation:
|
|||
FZ = np.argmin(abs(eq.misorientation(i.broadcast_to(len(eq))).as_axis_angle(pair=True)[1]))
|
||||
assert o.reduced == eq[FZ]
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
@pytest.mark.parametrize('N',[1,8,32])
|
||||
def test_disorientation(self,lattice,N):
|
||||
o = Orientation.from_random(lattice=lattice,shape=N)
|
||||
|
|
@ -215,7 +216,7 @@ class TestOrientation:
|
|||
.misorientation(p[n].equivalent[ops[n][1]])
|
||||
.as_quaternion())
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
@pytest.mark.parametrize('a,b',[
|
||||
((2,3,2),(2,3,2)),
|
||||
((2,2),(4,4)),
|
||||
|
|
@ -230,20 +231,20 @@ class TestOrientation:
|
|||
assert o[tuple(loc[:len(o.shape)])].disorientation(p[tuple(loc[-len(p.shape):])]) \
|
||||
.isclose(o.disorientation(p)[tuple(loc)])
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
def test_disorientation360(self,lattice):
|
||||
o_1 = Orientation(Rotation(),lattice)
|
||||
o_2 = Orientation.from_Euler_angles(lattice=lattice,phi=[360,0,0],degrees=True)
|
||||
assert np.allclose((o_1.disorientation(o_2)).as_matrix(),np.eye(3))
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
@pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)])
|
||||
def test_reduced_vectorization(self,lattice,shape):
|
||||
o = Orientation.from_random(lattice=lattice,shape=shape)
|
||||
for r, theO in zip(o.reduced.flatten(),o.flatten()):
|
||||
assert r == theO.reduced
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
def test_reduced_corner_cases(self,lattice):
|
||||
# test whether there is always a sym-eq rotation that falls into the FZ
|
||||
N = np.random.randint(10,40)
|
||||
|
|
@ -253,7 +254,7 @@ class TestOrientation:
|
|||
assert evenly_distributed.shape == evenly_distributed.reduced.shape
|
||||
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
@pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)])
|
||||
@pytest.mark.parametrize('vector',np.array([[1,0,0],[1,2,3],[-1,1,-1]]))
|
||||
@pytest.mark.parametrize('proper',[True,False])
|
||||
|
|
@ -262,7 +263,7 @@ class TestOrientation:
|
|||
for r, theO in zip(o.to_SST(vector=vector,proper=proper).reshape((-1,3)),o.flatten()):
|
||||
assert np.allclose(r,theO.to_SST(vector=vector,proper=proper))
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
@pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)])
|
||||
@pytest.mark.parametrize('vector',np.array([[1,0,0],[1,2,3],[-1,1,-1]]))
|
||||
@pytest.mark.parametrize('proper',[True,False])
|
||||
|
|
@ -272,7 +273,7 @@ class TestOrientation:
|
|||
for r, theO in zip(o.IPF_color(vector,in_SST=in_SST,proper=proper).reshape((-1,3)),o.flatten()):
|
||||
assert np.allclose(r,theO.IPF_color(vector,in_SST=in_SST,proper=proper))
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
@pytest.mark.parametrize('a,b',[
|
||||
((2,3,2),(2,3,2)),
|
||||
((2,2),(4,4)),
|
||||
|
|
@ -300,7 +301,7 @@ class TestOrientation:
|
|||
assert np.allclose(np.array(color['RGB']),
|
||||
cube.IPF_color(vector=np.array(direction),proper=proper))
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
@pytest.mark.parametrize('proper',[True,False])
|
||||
def test_IPF_equivalent(self,set_of_quaternions,lattice,proper):
|
||||
direction = np.random.random(3)*2.0-1.0
|
||||
|
|
@ -308,13 +309,13 @@ class TestOrientation:
|
|||
color = o.IPF_color(vector=direction,proper=proper)
|
||||
assert np.allclose(np.broadcast_to(color[0,...],color.shape),color)
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
def test_in_FZ_vectorization(self,set_of_rodrigues,lattice):
|
||||
result = Orientation.from_Rodrigues_vector(rho=set_of_rodrigues.reshape((-1,4,4)),lattice=lattice).in_FZ.reshape(-1)
|
||||
for r,rho in zip(result,set_of_rodrigues[:len(result)]):
|
||||
assert r == Orientation.from_Rodrigues_vector(rho=rho,lattice=lattice).in_FZ
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
def test_in_disorientation_FZ_vectorization(self,set_of_rodrigues,lattice):
|
||||
result = Orientation.from_Rodrigues_vector(rho=set_of_rodrigues.reshape((-1,4,4)),
|
||||
lattice=lattice).in_disorientation_FZ.reshape(-1)
|
||||
|
|
@ -322,7 +323,7 @@ class TestOrientation:
|
|||
assert r == Orientation.from_Rodrigues_vector(rho=rho,lattice=lattice).in_disorientation_FZ
|
||||
|
||||
@pytest.mark.parametrize('proper',[True,False])
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
def test_in_SST_vectorization(self,lattice,proper):
|
||||
vecs = np.random.rand(20,4,3)
|
||||
result = Orientation(lattice=lattice).in_SST(vecs,proper).flatten()
|
||||
|
|
@ -393,7 +394,7 @@ class TestOrientation:
|
|||
a=a,b=b,c=c,
|
||||
alpha=alpha,beta=beta,gamma=gamma).related(relation) # noqa
|
||||
|
||||
@pytest.mark.parametrize('lattice',Orientation.crystal_families)
|
||||
@pytest.mark.parametrize('lattice',crystal_families)
|
||||
@pytest.mark.parametrize('proper',[True,False])
|
||||
def test_in_SST(self,lattice,proper):
|
||||
assert Orientation(lattice=lattice).in_SST(np.zeros(3),proper)
|
||||
|
|
|
|||
|
|
@ -16,15 +16,15 @@ if (PROJECT_NAME STREQUAL "damask-grid")
|
|||
|
||||
file(GLOB grid-sources grid/*.f90)
|
||||
|
||||
if(NOT CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
|
||||
if (NOT CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
|
||||
add_executable(DAMASK_grid ${damask-sources} ${grid-sources})
|
||||
install (TARGETS DAMASK_grid RUNTIME DESTINATION bin)
|
||||
else()
|
||||
else ()
|
||||
add_library(DAMASK_grid OBJECT ${damask-sources} ${grid-sources})
|
||||
exec_program (mktemp OUTPUT_VARIABLE nothing)
|
||||
exec_program (mktemp ARGS -d OUTPUT_VARIABLE black_hole)
|
||||
install (PROGRAMS ${nothing} DESTINATION ${black_hole})
|
||||
endif()
|
||||
endif ()
|
||||
|
||||
elseif (PROJECT_NAME STREQUAL "damask-mesh")
|
||||
|
||||
|
|
@ -33,4 +33,4 @@ elseif (PROJECT_NAME STREQUAL "damask-mesh")
|
|||
add_executable(DAMASK_mesh ${damask-sources} ${mesh-sources})
|
||||
install (TARGETS DAMASK_mesh RUNTIME DESTINATION bin)
|
||||
|
||||
endif()
|
||||
endif ()
|
||||
|
|
|
|||
|
|
@ -96,15 +96,10 @@ subroutine DAMASK_interface_init
|
|||
|
||||
print'(/,a)', ' Version: '//DAMASKVERSION
|
||||
|
||||
! https://github.com/jeffhammond/HPCInfo/blob/master/docs/Preprocessor-Macros.md
|
||||
#if defined(__PGI)
|
||||
print'(/,a,i4.4,a,i8.8)', ' Compiled with PGI fortran version :', __PGIC__,&
|
||||
'.', __PGIC_MINOR__
|
||||
#else
|
||||
print'(/,a)', ' Compiled with: '//compiler_version()
|
||||
print'(a)', ' Compiler options: '//compiler_options()
|
||||
#endif
|
||||
|
||||
! https://github.com/jeffhammond/HPCInfo/blob/master/docs/Preprocessor-Macros.md
|
||||
print'(/,a)', ' Compiled on: '//__DATE__//' at '//__TIME__
|
||||
|
||||
print'(/,a,i0,a,i0,a,i0)', &
|
||||
|
|
|
|||
25
src/IO.f90
25
src/IO.f90
|
|
@ -113,8 +113,7 @@ end function IO_readlines
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Read whole file.
|
||||
!> @details ensures that the string ends with a new line (expected UNIX behavior) and rejects
|
||||
! windows (CRLF) line endings
|
||||
!> @details ensures that the string ends with a new line (expected UNIX behavior)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function IO_read(fileName) result(fileContent)
|
||||
|
||||
|
|
@ -124,8 +123,7 @@ function IO_read(fileName) result(fileContent)
|
|||
integer :: &
|
||||
fileLength, &
|
||||
fileUnit, &
|
||||
myStat, &
|
||||
firstEOL
|
||||
myStat
|
||||
character, parameter :: CR = achar(13)
|
||||
|
||||
|
||||
|
|
@ -143,12 +141,17 @@ function IO_read(fileName) result(fileContent)
|
|||
if(myStat /= 0) call IO_error(102,ext_msg=trim(fileName))
|
||||
close(fileUnit)
|
||||
|
||||
foundCRLF: if (scan(fileContent(:index(fileContent,IO_EOL)),CR) /= 0) then
|
||||
CRLF2LF: block
|
||||
integer :: c
|
||||
do c=1, len(fileContent)
|
||||
if (fileContent(c:c) == CR) fileContent(c:c) = ' '
|
||||
enddo
|
||||
end block CRLF2LF
|
||||
endif foundCRLF
|
||||
|
||||
if(fileContent(fileLength:fileLength) /= IO_EOL) fileContent = fileContent//IO_EOL ! ensure EOL@EOF
|
||||
|
||||
firstEOL = index(fileContent,IO_EOL)
|
||||
if(scan(fileContent(firstEOL:firstEOL),CR) /= 0) call IO_error(115)
|
||||
|
||||
end function IO_read
|
||||
|
||||
|
||||
|
|
@ -400,9 +403,6 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
|
|||
msg = 'invalid character for logical:'
|
||||
case (114)
|
||||
msg = 'cannot decode base64 string:'
|
||||
case (115)
|
||||
msg = 'found CR. Windows file endings (CRLF) are not supported.'
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! lattice error messages
|
||||
|
|
@ -644,11 +644,16 @@ subroutine selfTest
|
|||
if(dNeq(1.0_pReal, IO_stringAsFloat('1.0'))) error stop 'IO_stringAsFloat'
|
||||
if(dNeq(1.0_pReal, IO_stringAsFloat('1e0'))) error stop 'IO_stringAsFloat'
|
||||
if(dNeq(0.1_pReal, IO_stringAsFloat('1e-1'))) error stop 'IO_stringAsFloat'
|
||||
if(dNeq(0.1_pReal, IO_stringAsFloat('1.0e-1'))) error stop 'IO_stringAsFloat'
|
||||
if(dNeq(0.1_pReal, IO_stringAsFloat('1.00e-1'))) error stop 'IO_stringAsFloat'
|
||||
if(dNeq(10._pReal, IO_stringAsFloat(' 1.0e+1 '))) error stop 'IO_stringAsFloat'
|
||||
|
||||
if(3112019 /= IO_stringAsInt( '3112019')) error stop 'IO_stringAsInt'
|
||||
if(3112019 /= IO_stringAsInt(' 3112019')) error stop 'IO_stringAsInt'
|
||||
if(-3112019 /= IO_stringAsInt('-3112019')) error stop 'IO_stringAsInt'
|
||||
if(3112019 /= IO_stringAsInt('+3112019 ')) error stop 'IO_stringAsInt'
|
||||
if(3112019 /= IO_stringAsInt('03112019 ')) error stop 'IO_stringAsInt'
|
||||
if(3112019 /= IO_stringAsInt('+03112019')) error stop 'IO_stringAsInt'
|
||||
|
||||
if(.not. IO_stringAsBool(' true')) error stop 'IO_stringAsBool'
|
||||
if(.not. IO_stringAsBool(' True ')) error stop 'IO_stringAsBool'
|
||||
|
|
|
|||
|
|
@ -21,6 +21,7 @@
|
|||
#include "lattice.f90"
|
||||
#include "phase.f90"
|
||||
#include "phase_mechanical.f90"
|
||||
#include "phase_mechanical_elastic.f90"
|
||||
#include "phase_mechanical_plastic.f90"
|
||||
#include "phase_mechanical_plastic_none.f90"
|
||||
#include "phase_mechanical_plastic_isotropic.f90"
|
||||
|
|
|
|||
402
src/lattice.f90
402
src/lattice.f90
|
|
@ -31,21 +31,14 @@ module lattice
|
|||
FCC_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for fcc
|
||||
|
||||
integer, parameter :: &
|
||||
#ifndef __PGI
|
||||
FCC_NSLIP = sum(FCC_NSLIPSYSTEM), & !< total # of slip systems for fcc
|
||||
FCC_NTWIN = sum(FCC_NTWINSYSTEM), & !< total # of twin systems for fcc
|
||||
FCC_NTRANS = sum(FCC_NTRANSSYSTEM), & !< total # of transformation systems for fcc
|
||||
FCC_NCLEAVAGE = sum(FCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for fcc
|
||||
#else
|
||||
FCC_NSLIP = 18, &
|
||||
FCC_NTWIN = 12, &
|
||||
FCC_NTRANS = 12, &
|
||||
FCC_NCLEAVAGE = 3
|
||||
#endif
|
||||
|
||||
real(pReal), dimension(3+3,FCC_NSLIP), parameter :: &
|
||||
FCC_SYSTEMSLIP = reshape(real([&
|
||||
! Slip direction Plane normal ! SCHMID-BOAS notation
|
||||
! <110>{111} systems
|
||||
0, 1,-1, 1, 1, 1, & ! B2
|
||||
-1, 0, 1, 1, 1, 1, & ! B4
|
||||
1,-1, 0, 1, 1, 1, & ! B5
|
||||
|
|
@ -58,17 +51,18 @@ module lattice
|
|||
0, 1, 1, -1, 1,-1, & ! D1
|
||||
1, 0,-1, -1, 1,-1, & ! D4
|
||||
-1,-1, 0, -1, 1,-1, & ! D6
|
||||
! Slip system <110>{110}
|
||||
! <110>{110}/non-octahedral systems
|
||||
1, 1, 0, 1,-1, 0, &
|
||||
1,-1, 0, 1, 1, 0, &
|
||||
1, 0, 1, 1, 0,-1, &
|
||||
1, 0,-1, 1, 0, 1, &
|
||||
0, 1, 1, 0, 1,-1, &
|
||||
0, 1,-1, 0, 1, 1 &
|
||||
],pReal),shape(FCC_SYSTEMSLIP)) !< Slip system <110>{111} directions. Sorted according to Eisenlohr & Hantcherli
|
||||
],pReal),shape(FCC_SYSTEMSLIP)) !< fcc slip systems
|
||||
|
||||
real(pReal), dimension(3+3,FCC_NTWIN), parameter :: &
|
||||
FCC_SYSTEMTWIN = reshape(real( [&
|
||||
! <112>{111} systems
|
||||
-2, 1, 1, 1, 1, 1, &
|
||||
1,-2, 1, 1, 1, 1, &
|
||||
1, 1,-2, 1, 1, 1, &
|
||||
|
|
@ -81,7 +75,7 @@ module lattice
|
|||
2, 1,-1, -1, 1,-1, &
|
||||
-1,-2,-1, -1, 1,-1, &
|
||||
-1, 1, 2, -1, 1,-1 &
|
||||
],pReal),shape(FCC_SYSTEMTWIN)) !< Twin system <112>{111} directions. Sorted according to Eisenlohr & Hantcherli
|
||||
],pReal),shape(FCC_SYSTEMTWIN)) !< fcc twin systems
|
||||
|
||||
integer, dimension(2,FCC_NTWIN), parameter, public :: &
|
||||
lattice_FCC_TWINNUCLEATIONSLIPPAIR = reshape( [&
|
||||
|
|
@ -101,16 +95,16 @@ module lattice
|
|||
|
||||
real(pReal), dimension(3+3,FCC_NCLEAVAGE), parameter :: &
|
||||
FCC_SYSTEMCLEAVAGE = reshape(real([&
|
||||
! Cleavage direction Plane normal
|
||||
! <001>{001} systems
|
||||
0, 1, 0, 1, 0, 0, &
|
||||
0, 0, 1, 0, 1, 0, &
|
||||
1, 0, 0, 0, 0, 1 &
|
||||
],pReal),shape(FCC_SYSTEMCLEAVAGE))
|
||||
],pReal),shape(FCC_SYSTEMCLEAVAGE)) !< fcc cleavage systems
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! body centered cubic (cI)
|
||||
integer, dimension(*), parameter :: &
|
||||
BCC_NSLIPSYSTEM = [12, 12] !< # of slip systems per family for bcc
|
||||
BCC_NSLIPSYSTEM = [12, 12, 24] !< # of slip systems per family for bcc
|
||||
|
||||
integer, dimension(*), parameter :: &
|
||||
BCC_NTWINSYSTEM = [12] !< # of twin systems per family for bcc
|
||||
|
|
@ -119,50 +113,68 @@ module lattice
|
|||
BCC_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for bcc
|
||||
|
||||
integer, parameter :: &
|
||||
#ifndef __PGI
|
||||
BCC_NSLIP = sum(BCC_NSLIPSYSTEM), & !< total # of slip systems for bcc
|
||||
BCC_NTWIN = sum(BCC_NTWINSYSTEM), & !< total # of twin systems for bcc
|
||||
BCC_NCLEAVAGE = sum(BCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for bcc
|
||||
#else
|
||||
BCC_NSLIP = 24, &
|
||||
BCC_NTWIN = 12, &
|
||||
BCC_NCLEAVAGE = 3
|
||||
#endif
|
||||
|
||||
real(pReal), dimension(3+3,BCC_NSLIP), parameter :: &
|
||||
BCC_SYSTEMSLIP = reshape(real([&
|
||||
! Slip direction Plane normal
|
||||
! Slip system <111>{110}
|
||||
1,-1, 1, 0, 1, 1, &
|
||||
-1,-1, 1, 0, 1, 1, &
|
||||
1, 1, 1, 0,-1, 1, &
|
||||
-1, 1, 1, 0,-1, 1, &
|
||||
-1, 1, 1, 1, 0, 1, &
|
||||
-1,-1, 1, 1, 0, 1, &
|
||||
1, 1, 1, -1, 0, 1, &
|
||||
1,-1, 1, -1, 0, 1, &
|
||||
-1, 1, 1, 1, 1, 0, &
|
||||
-1, 1,-1, 1, 1, 0, &
|
||||
1, 1, 1, -1, 1, 0, &
|
||||
1, 1,-1, -1, 1, 0, &
|
||||
! Slip system <111>{112}
|
||||
-1, 1, 1, 2, 1, 1, &
|
||||
1, 1, 1, -2, 1, 1, &
|
||||
1, 1,-1, 2,-1, 1, &
|
||||
1,-1, 1, 2, 1,-1, &
|
||||
1,-1, 1, 1, 2, 1, &
|
||||
1, 1,-1, -1, 2, 1, &
|
||||
1, 1, 1, 1,-2, 1, &
|
||||
-1, 1, 1, 1, 2,-1, &
|
||||
1, 1,-1, 1, 1, 2, &
|
||||
1,-1, 1, -1, 1, 2, &
|
||||
-1, 1, 1, 1,-1, 2, &
|
||||
1, 1, 1, 1, 1,-2 &
|
||||
],pReal),shape(BCC_SYSTEMSLIP))
|
||||
! <111>{110} systems
|
||||
1,-1, 1, 0, 1, 1, & ! D1
|
||||
-1,-1, 1, 0, 1, 1, & ! C1
|
||||
1, 1, 1, 0,-1, 1, & ! B2
|
||||
-1, 1, 1, 0,-1, 1, & ! A2
|
||||
-1, 1, 1, 1, 0, 1, & ! A3
|
||||
-1,-1, 1, 1, 0, 1, & ! C3
|
||||
1, 1, 1, -1, 0, 1, & ! B4
|
||||
1,-1, 1, -1, 0, 1, & ! D4
|
||||
-1, 1, 1, 1, 1, 0, & ! A6
|
||||
-1, 1,-1, 1, 1, 0, & ! D6
|
||||
1, 1, 1, -1, 1, 0, & ! B5
|
||||
1, 1,-1, -1, 1, 0, & ! C5
|
||||
! <111>{112} systems
|
||||
-1, 1, 1, 2, 1, 1, & ! A-4
|
||||
1, 1, 1, -2, 1, 1, & ! B-3
|
||||
1, 1,-1, 2,-1, 1, & ! C-10
|
||||
1,-1, 1, 2, 1,-1, & ! D-9
|
||||
1,-1, 1, 1, 2, 1, & ! D-6
|
||||
1, 1,-1, -1, 2, 1, & ! C-5
|
||||
1, 1, 1, 1,-2, 1, & ! B-12
|
||||
-1, 1, 1, 1, 2,-1, & ! A-11
|
||||
1, 1,-1, 1, 1, 2, & ! C-2
|
||||
1,-1, 1, -1, 1, 2, & ! D-1
|
||||
-1, 1, 1, 1,-1, 2, & ! A-8
|
||||
1, 1, 1, 1, 1,-2, & ! B-7
|
||||
! Slip system <111>{123}
|
||||
1, 1,-1, 1, 2, 3, &
|
||||
1,-1, 1, -1, 2, 3, &
|
||||
-1, 1, 1, 1,-2, 3, &
|
||||
1, 1, 1, 1, 2,-3, &
|
||||
1,-1, 1, 1, 3, 2, &
|
||||
1, 1,-1, -1, 3, 2, &
|
||||
1, 1, 1, 1,-3, 2, &
|
||||
-1, 1, 1, 1, 3,-2, &
|
||||
1, 1,-1, 2, 1, 3, &
|
||||
1,-1, 1, -2, 1, 3, &
|
||||
-1, 1, 1, 2,-1, 3, &
|
||||
1, 1, 1, 2, 1,-3, &
|
||||
1,-1, 1, 2, 3, 1, &
|
||||
1, 1,-1, -2, 3, 1, &
|
||||
1, 1, 1, 2,-3, 1, &
|
||||
-1, 1, 1, 2, 3,-1, &
|
||||
-1, 1, 1, 3, 1, 2, &
|
||||
1, 1, 1, -3, 1, 2, &
|
||||
1, 1,-1, 3,-1, 2, &
|
||||
1,-1, 1, 3, 1,-2, &
|
||||
-1, 1, 1, 3, 2, 1, &
|
||||
1, 1, 1, -3, 2, 1, &
|
||||
1, 1,-1, 3,-2, 1, &
|
||||
1,-1, 1, 3, 2,-1 &
|
||||
],pReal),shape(BCC_SYSTEMSLIP)) !< bcc slip systems
|
||||
|
||||
real(pReal), dimension(3+3,BCC_NTWIN), parameter :: &
|
||||
BCC_SYSTEMTWIN = reshape(real([&
|
||||
! Twin system <111>{112}
|
||||
! <111>{112} systems
|
||||
-1, 1, 1, 2, 1, 1, &
|
||||
1, 1, 1, -2, 1, 1, &
|
||||
1, 1,-1, 2,-1, 1, &
|
||||
|
|
@ -175,15 +187,15 @@ module lattice
|
|||
1,-1, 1, -1, 1, 2, &
|
||||
-1, 1, 1, 1,-1, 2, &
|
||||
1, 1, 1, 1, 1,-2 &
|
||||
],pReal),shape(BCC_SYSTEMTWIN))
|
||||
],pReal),shape(BCC_SYSTEMTWIN)) !< bcc twin systems
|
||||
|
||||
real(pReal), dimension(3+3,BCC_NCLEAVAGE), parameter :: &
|
||||
BCC_SYSTEMCLEAVAGE = reshape(real([&
|
||||
! Cleavage direction Plane normal
|
||||
! <001>{001} systems
|
||||
0, 1, 0, 1, 0, 0, &
|
||||
0, 0, 1, 0, 1, 0, &
|
||||
1, 0, 0, 0, 0, 1 &
|
||||
],pReal),shape(BCC_SYSTEMCLEAVAGE))
|
||||
],pReal),shape(BCC_SYSTEMCLEAVAGE)) !< bcc cleavage systems
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! hexagonal (hP)
|
||||
|
|
@ -194,37 +206,31 @@ module lattice
|
|||
HEX_NTWINSYSTEM = [6, 6, 6, 6] !< # of slip systems per family for hex
|
||||
|
||||
integer, parameter :: &
|
||||
#ifndef __PGI
|
||||
HEX_NSLIP = sum(HEX_NSLIPSYSTEM), & !< total # of slip systems for hex
|
||||
HEX_NTWIN = sum(HEX_NTWINSYSTEM) !< total # of twin systems for hex
|
||||
#else
|
||||
HEX_NSLIP = 33, &
|
||||
HEX_NTWIN = 24
|
||||
#endif
|
||||
|
||||
real(pReal), dimension(4+4,HEX_NSLIP), parameter :: &
|
||||
HEX_SYSTEMSLIP = reshape(real([&
|
||||
! Slip direction Plane normal
|
||||
! Basal systems <-1-1.0>{00.1} (independent of c/a-ratio, Bravais notation (4 coordinate base))
|
||||
! <-1-1.0>{00.1}/basal systems (independent of c/a-ratio)
|
||||
2, -1, -1, 0, 0, 0, 0, 1, &
|
||||
-1, 2, -1, 0, 0, 0, 0, 1, &
|
||||
-1, -1, 2, 0, 0, 0, 0, 1, &
|
||||
! 1st type prismatic systems <-1-1.0>{1-1.0} (independent of c/a-ratio)
|
||||
! <-1-1.0>{1-1.0}/prismatic systems (independent of c/a-ratio)
|
||||
2, -1, -1, 0, 0, 1, -1, 0, &
|
||||
-1, 2, -1, 0, -1, 0, 1, 0, &
|
||||
-1, -1, 2, 0, 1, -1, 0, 0, &
|
||||
! 2nd type prismatic systems <-11.0>{11.0} -- a slip; plane normals independent of c/a-ratio
|
||||
! <-11.0>{11.0}/2nd order prismatic compound systems (plane normal independent of c/a-ratio)
|
||||
-1, 1, 0, 0, 1, 1, -2, 0, &
|
||||
0, -1, 1, 0, -2, 1, 1, 0, &
|
||||
1, 0, -1, 0, 1, -2, 1, 0, &
|
||||
! 1st type 1st order pyramidal systems <-1-1.0>{-11.1} -- plane normals depend on the c/a-ratio
|
||||
! <-1-1.0>{-11.1}/1st order pyramidal <a> systems (direction independent of c/a-ratio)
|
||||
-1, 2, -1, 0, 1, 0, -1, 1, &
|
||||
-2, 1, 1, 0, 0, 1, -1, 1, &
|
||||
-1, -1, 2, 0, -1, 1, 0, 1, &
|
||||
1, -2, 1, 0, -1, 0, 1, 1, &
|
||||
2, -1, -1, 0, 0, -1, 1, 1, &
|
||||
1, 1, -2, 0, 1, -1, 0, 1, &
|
||||
! pyramidal system: c+a slip <11.3>{-10.1} -- plane normals depend on the c/a-ratio
|
||||
! <11.3>{-10.1}/1st order pyramidal <c+a> systems (direction independent of c/a-ratio)
|
||||
-2, 1, 1, 3, 1, 0, -1, 1, &
|
||||
-1, -1, 2, 3, 1, 0, -1, 1, &
|
||||
-1, -1, 2, 3, 0, 1, -1, 1, &
|
||||
|
|
@ -237,96 +243,96 @@ module lattice
|
|||
-1, 2, -1, 3, 0, -1, 1, 1, &
|
||||
-1, 2, -1, 3, 1, -1, 0, 1, &
|
||||
-2, 1, 1, 3, 1, -1, 0, 1, &
|
||||
! pyramidal system: c+a slip <11.3>{-1-1.2} -- as for hexagonal ice (Castelnau et al. 1996, similar to twin system found below)
|
||||
-1, -1, 2, 3, 1, 1, -2, 2, & ! <11.3>{-1-1.2} shear = 2((c/a)^2-2)/(3 c/a)
|
||||
! <11.3>{-1-1.2}/2nd order pyramidal <c+a> systems
|
||||
-1, -1, 2, 3, 1, 1, -2, 2, &
|
||||
1, -2, 1, 3, -1, 2, -1, 2, &
|
||||
2, -1, -1, 3, -2, 1, 1, 2, &
|
||||
1, 1, -2, 3, -1, -1, 2, 2, &
|
||||
-1, 2, -1, 3, 1, -2, 1, 2, &
|
||||
-2, 1, 1, 3, 2, -1, -1, 2 &
|
||||
],pReal),shape(HEX_SYSTEMSLIP)) !< slip systems for hex, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
|
||||
],pReal),shape(HEX_SYSTEMSLIP)) !< hex slip systems, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
|
||||
|
||||
real(pReal), dimension(4+4,HEX_NTWIN), parameter :: &
|
||||
HEX_SYSTEMTWIN = reshape(real([&
|
||||
! Compression or Tension = f(twinning shear=f(c/a)) for each metal ! (according to Yoo 1981)
|
||||
-1, 0, 1, 1, 1, 0, -1, 2, & ! <-10.1>{10.2} shear = (3-(c/a)^2)/(sqrt(3) c/a)
|
||||
! <-10.1>{10.2} systems, shear = (3-(c/a)^2)/(sqrt(3) c/a)
|
||||
! tension in Co, Mg, Zr, Ti, and Be; compression in Cd and Zn
|
||||
-1, 0, 1, 1, 1, 0, -1, 2, & !
|
||||
0, -1, 1, 1, 0, 1, -1, 2, &
|
||||
1, -1, 0, 1, -1, 1, 0, 2, &
|
||||
1, 0, -1, 1, -1, 0, 1, 2, &
|
||||
0, 1, -1, 1, 0, -1, 1, 2, &
|
||||
-1, 1, 0, 1, 1, -1, 0, 2, &
|
||||
!
|
||||
-1, -1, 2, 6, 1, 1, -2, 1, & ! <11.6>{-1-1.1} shear = 1/(c/a)
|
||||
! <11.6>{-1-1.1} systems, shear = 1/(c/a)
|
||||
! tension in Co, Re, and Zr
|
||||
-1, -1, 2, 6, 1, 1, -2, 1, &
|
||||
1, -2, 1, 6, -1, 2, -1, 1, &
|
||||
2, -1, -1, 6, -2, 1, 1, 1, &
|
||||
1, 1, -2, 6, -1, -1, 2, 1, &
|
||||
-1, 2, -1, 6, 1, -2, 1, 1, &
|
||||
-2, 1, 1, 6, 2, -1, -1, 1, &
|
||||
!
|
||||
1, 0, -1, -2, 1, 0, -1, 1, & ! <10.-2>{10.1} shear = (4(c/a)^2-9)/(4 sqrt(3) c/a)
|
||||
! <10.-2>{10.1} systems, shear = (4(c/a)^2-9)/(4 sqrt(3) c/a)
|
||||
! compression in Mg
|
||||
1, 0, -1, -2, 1, 0, -1, 1, &
|
||||
0, 1, -1, -2, 0, 1, -1, 1, &
|
||||
-1, 1, 0, -2, -1, 1, 0, 1, &
|
||||
-1, 0, 1, -2, -1, 0, 1, 1, &
|
||||
0, -1, 1, -2, 0, -1, 1, 1, &
|
||||
1, -1, 0, -2, 1, -1, 0, 1, &
|
||||
!
|
||||
1, 1, -2, -3, 1, 1, -2, 2, & ! <11.-3>{11.2} shear = 2((c/a)^2-2)/(3 c/a)
|
||||
! <11.-3>{11.2} systems, shear = 2((c/a)^2-2)/(3 c/a)
|
||||
! compression in Ti and Zr
|
||||
1, 1, -2, -3, 1, 1, -2, 2, &
|
||||
-1, 2, -1, -3, -1, 2, -1, 2, &
|
||||
-2, 1, 1, -3, -2, 1, 1, 2, &
|
||||
-1, -1, 2, -3, -1, -1, 2, 2, &
|
||||
1, -2, 1, -3, 1, -2, 1, 2, &
|
||||
2, -1, -1, -3, 2, -1, -1, 2 &
|
||||
],pReal),shape(HEX_SYSTEMTWIN)) !< twin systems for hex, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
|
||||
],pReal),shape(HEX_SYSTEMTWIN)) !< hex twin systems, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! body centered tetragonal (tI)
|
||||
integer, dimension(*), parameter :: &
|
||||
BCT_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ] !< # of slip systems per family for bct (Sn) Bieler J. Electr Mater 2009
|
||||
BCT_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ] !< # of slip systems per family for bct
|
||||
|
||||
integer, parameter :: &
|
||||
#ifndef __PGI
|
||||
BCT_NSLIP = sum(BCT_NSLIPSYSTEM) !< total # of slip systems for bct
|
||||
#else
|
||||
BCT_NSLIP = 52
|
||||
#endif
|
||||
|
||||
|
||||
real(pReal), dimension(3+3,BCT_NSLIP), parameter :: &
|
||||
BCT_SYSTEMSLIP = reshape(real([&
|
||||
! Slip direction Plane normal
|
||||
! Slip family 1 {100)<001] (Bravais notation {hkl)<uvw] for bct c/a = 0.5456)
|
||||
! {100)<001] systems
|
||||
0, 0, 1, 1, 0, 0, &
|
||||
0, 0, 1, 0, 1, 0, &
|
||||
! Slip family 2 {110)<001]
|
||||
! {110)<001] systems
|
||||
0, 0, 1, 1, 1, 0, &
|
||||
0, 0, 1, -1, 1, 0, &
|
||||
! slip family 3 {100)<010]
|
||||
! {100)<010] systems
|
||||
0, 1, 0, 1, 0, 0, &
|
||||
1, 0, 0, 0, 1, 0, &
|
||||
! Slip family 4 {110)<1-11]/2
|
||||
! {110)<1-11]/2 systems
|
||||
1,-1, 1, 1, 1, 0, &
|
||||
1,-1,-1, 1, 1, 0, &
|
||||
-1,-1,-1, -1, 1, 0, &
|
||||
-1,-1, 1, -1, 1, 0, &
|
||||
! Slip family 5 {110)<1-10]
|
||||
! {110)<1-10] systems
|
||||
1, -1, 0, 1, 1, 0, &
|
||||
1, 1, 0, 1,-1, 0, &
|
||||
! Slip family 6 {100)<011]
|
||||
! {100)<011] systems
|
||||
0, 1, 1, 1, 0, 0, &
|
||||
0,-1, 1, 1, 0, 0, &
|
||||
-1, 0, 1, 0, 1, 0, &
|
||||
1, 0, 1, 0, 1, 0, &
|
||||
! Slip family 7 {001)<010]
|
||||
! {001)<010] systems
|
||||
0, 1, 0, 0, 0, 1, &
|
||||
1, 0, 0, 0, 0, 1, &
|
||||
! Slip family 8 {001)<110]
|
||||
! {001)<110] systems
|
||||
1, 1, 0, 0, 0, 1, &
|
||||
-1, 1, 0, 0, 0, 1, &
|
||||
! Slip family 9 {011)<01-1]
|
||||
! {011)<01-1] systems
|
||||
0, 1,-1, 0, 1, 1, &
|
||||
0,-1,-1, 0,-1, 1, &
|
||||
-1, 0,-1, -1, 0, 1, &
|
||||
1, 0,-1, 1, 0, 1, &
|
||||
! Slip family 10 {011)<1-11]/2
|
||||
! {011)<1-11]/2 systems
|
||||
1,-1, 1, 0, 1, 1, &
|
||||
1, 1,-1, 0, 1, 1, &
|
||||
1, 1, 1, 0, 1,-1, &
|
||||
|
|
@ -335,12 +341,12 @@ module lattice
|
|||
-1,-1, 1, 1, 0, 1, &
|
||||
1, 1, 1, 1, 0,-1, &
|
||||
1,-1, 1, 1, 0,-1, &
|
||||
! Slip family 11 {011)<100]
|
||||
! {011)<100] systems
|
||||
1, 0, 0, 0, 1, 1, &
|
||||
1, 0, 0, 0, 1,-1, &
|
||||
0, 1, 0, 1, 0, 1, &
|
||||
0, 1, 0, 1, 0,-1, &
|
||||
! Slip family 12 {211)<01-1]
|
||||
! {211)<01-1] systems
|
||||
0, 1,-1, 2, 1, 1, &
|
||||
0,-1,-1, 2,-1, 1, &
|
||||
1, 0,-1, 1, 2, 1, &
|
||||
|
|
@ -349,7 +355,7 @@ module lattice
|
|||
0,-1,-1, -2,-1, 1, &
|
||||
-1, 0,-1, -1,-2, 1, &
|
||||
1, 0,-1, 1,-2, 1, &
|
||||
! Slip family 13 {211)<-111]/2
|
||||
! {211)<-111]/2 systems
|
||||
-1, 1, 1, 2, 1, 1, &
|
||||
-1,-1, 1, 2,-1, 1, &
|
||||
1,-1, 1, 1, 2, 1, &
|
||||
|
|
@ -358,27 +364,22 @@ module lattice
|
|||
1,-1, 1, -2,-1, 1, &
|
||||
-1, 1, 1, -1,-2, 1, &
|
||||
1, 1, 1, 1,-2, 1 &
|
||||
],pReal),shape(BCT_SYSTEMSLIP)) !< slip systems for bct sorted by Bieler
|
||||
],pReal),shape(BCT_SYSTEMSLIP)) !< bct slip systems for c/a = 0.5456 (Sn), sorted by Bieler 2009 (https://doi.org/10.1007/s11664-009-0909-x)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! orthorhombic primitive (oP)
|
||||
integer, dimension(*), parameter :: &
|
||||
ORT_NCLEAVAGESYSTEM = [1, 1, 1] !< # of cleavage systems per family for ortho
|
||||
ORT_NCLEAVAGESYSTEM = [1, 1, 1] !< # of cleavage systems per family for orthorhombic primitive
|
||||
|
||||
integer, parameter :: &
|
||||
#ifndef __PGI
|
||||
ORT_NCLEAVAGE = sum(ORT_NCLEAVAGESYSTEM) !< total # of cleavage systems for ortho
|
||||
#else
|
||||
ORT_NCLEAVAGE = 3
|
||||
#endif
|
||||
ORT_NCLEAVAGE = sum(ORT_NCLEAVAGESYSTEM) !< total # of cleavage systems for orthorhombic primitive
|
||||
|
||||
real(pReal), dimension(3+3,ORT_NCLEAVAGE), parameter :: &
|
||||
ORT_SYSTEMCLEAVAGE = reshape(real([&
|
||||
! Cleavage direction Plane normal
|
||||
0, 1, 0, 1, 0, 0, &
|
||||
0, 0, 1, 0, 1, 0, &
|
||||
1, 0, 0, 0, 0, 1 &
|
||||
],pReal),shape(ORT_SYSTEMCLEAVAGE))
|
||||
],pReal),shape(ORT_SYSTEMCLEAVAGE)) !< orthorhombic primitive cleavage systems
|
||||
|
||||
|
||||
enum, bind(c); enumerator :: &
|
||||
|
|
@ -714,8 +715,7 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
|
|||
|
||||
if (abs(sense) /= 1) error stop 'Sense in lattice_nonSchmidMatrix'
|
||||
|
||||
coordinateSystem = buildCoordinateSystem(Nslip,BCC_NSLIPSYSTEM,BCC_SYSTEMSLIP,&
|
||||
'cI',0.0_pReal)
|
||||
coordinateSystem = buildCoordinateSystem(Nslip,BCC_NSLIPSYSTEM,BCC_SYSTEMSLIP,'cI',0.0_pReal)
|
||||
coordinateSystem(1:3,1,1:sum(Nslip)) = coordinateSystem(1:3,1,1:sum(Nslip))*real(sense,pReal) ! convert unidirectional coordinate system
|
||||
nonSchmidMatrix = lattice_SchmidMatrix_slip(Nslip,'cI',0.0_pReal) ! Schmid contribution
|
||||
|
||||
|
|
@ -759,81 +759,112 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
|
|||
|
||||
integer, dimension(FCC_NSLIP,FCC_NSLIP), parameter :: &
|
||||
FCC_INTERACTIONSLIPSLIP = reshape( [&
|
||||
1, 2, 2, 4, 6, 5, 3, 5, 5, 4, 5, 6, 9,10, 9,10,11,12, & ! -----> acting
|
||||
2, 1, 2, 6, 4, 5, 5, 4, 6, 5, 3, 5, 9,10,11,12, 9,10, & ! |
|
||||
2, 2, 1, 5, 5, 3, 5, 6, 4, 6, 5, 4, 11,12, 9,10, 9,10, & ! |
|
||||
4, 6, 5, 1, 2, 2, 4, 5, 6, 3, 5, 5, 9,10,10, 9,12,11, & ! v
|
||||
6, 4, 5, 2, 1, 2, 5, 3, 5, 5, 4, 6, 9,10,12,11,10, 9, & ! reacting
|
||||
5, 5, 3, 2, 2, 1, 6, 5, 4, 5, 6, 4, 11,12,10, 9,10, 9, &
|
||||
3, 5, 5, 4, 5, 6, 1, 2, 2, 4, 6, 5, 10, 9,10, 9,11,12, &
|
||||
5, 4, 6, 5, 3, 5, 2, 1, 2, 6, 4, 5, 10, 9,12,11, 9,10, &
|
||||
5, 6, 4, 6, 5, 4, 2, 2, 1, 5, 5, 3, 12,11,10, 9, 9,10, &
|
||||
4, 5, 6, 3, 5, 5, 4, 6, 5, 1, 2, 2, 10, 9, 9,10,12,11, &
|
||||
5, 3, 5, 5, 4, 6, 6, 4, 5, 2, 1, 2, 10, 9,11,12,10, 9, &
|
||||
6, 5, 4, 5, 6, 4, 5, 5, 3, 2, 2, 1, 12,11, 9,10,10, 9, &
|
||||
1, 2, 2, 4, 7, 5, 3, 5, 5, 4, 6, 7, 10,11,10,11,12,13, & ! -----> acting (forest)
|
||||
2, 1, 2, 7, 4, 5, 6, 4, 7, 5, 3, 5, 10,11,12,13,10,11, & ! |
|
||||
2, 2, 1, 5, 5, 3, 6, 7, 4, 7, 6, 4, 12,13,10,11,10,11, & ! |
|
||||
4, 7, 6, 1, 2, 2, 4, 6, 7, 3, 5, 5, 10,11,11,10,13,12, & ! v
|
||||
7, 4, 6, 2, 1, 2, 5, 3, 5, 6, 4, 7, 10,11,13,12,11,10, & ! reacting (primary)
|
||||
5, 5, 3, 2, 2, 1, 7, 6, 4, 6, 7, 4, 12,13,11,10,11,10, &
|
||||
3, 5, 5, 4, 6, 7, 1, 2, 2, 4, 7, 6, 11,10,11,10,12,13, &
|
||||
6, 4, 7, 5, 3, 5, 2, 1, 2, 7, 4, 6, 11,10,13,12,10,11, &
|
||||
6, 7, 4, 7, 6, 4, 2, 2, 1, 5, 5, 3, 13,12,11,10,10,11, &
|
||||
4, 6, 7, 3, 5, 5, 4, 7, 6, 1, 2, 2, 11,10,10,11,13,12, &
|
||||
5, 3, 5, 6, 4, 7, 7, 4, 6, 2, 1, 2, 11,10,12,13,11,10, &
|
||||
7, 6, 4, 6, 7, 4, 5, 5, 3, 2, 2, 1, 13,12,10,11,11,10, &
|
||||
|
||||
9, 9,11, 9, 9,11,10,10,12,10,10,12, 1, 7, 8, 8, 8, 8, &
|
||||
10,10,12,10,10,12, 9, 9,11, 9, 9,11, 7, 1, 8, 8, 8, 8, &
|
||||
9,11, 9,10,12,10,10,12,10, 9,11, 9, 8, 8, 1, 7, 8, 8, &
|
||||
10,12,10, 9,11, 9, 9,11, 9,10,12,10, 8, 8, 7, 1, 8, 8, &
|
||||
11, 9, 9,12,10,10,11, 9, 9,12,10,10, 8, 8, 8, 8, 1, 7, &
|
||||
12,10,10,11, 9, 9,12,10,10,11, 9, 9, 8, 8, 8, 8, 7, 1 &
|
||||
],shape(FCC_INTERACTIONSLIPSLIP)) !< Slip--slip interaction types for fcc
|
||||
!< 1: self interaction
|
||||
!< 2: coplanar interaction
|
||||
!< 3: collinear interaction
|
||||
!< 4: Hirth locks
|
||||
!< 5: glissile junctions
|
||||
!< 6: Lomer locks
|
||||
!< 7: crossing (similar to Hirth locks in <110>{111} for two {110} planes)
|
||||
!< 8: similar to Lomer locks in <110>{111} for two {110} planes
|
||||
!< 9: similar to Lomer locks in <110>{111} btw one {110} and one {111} plane
|
||||
!<10: similar to glissile junctions in <110>{111} btw one {110} and one {111} plane
|
||||
!<11: crossing btw one {110} and one {111} plane
|
||||
!<12: collinear btw one {110} and one {111} plane
|
||||
10,10,12,10,10,12,11,11,13,11,11,13, 1, 8, 9, 9, 9, 9, &
|
||||
11,11,13,11,11,13,10,10,12,10,10,12, 8, 1, 9, 9, 9, 9, &
|
||||
10,12,10,11,13,11,11,13,11,10,12,10, 9, 9, 1, 8, 9, 9, &
|
||||
11,13,11,10,12,10,10,12,10,11,13,11, 9, 9, 8, 1, 9, 9, &
|
||||
12,10,10,13,11,11,12,10,10,13,11,11, 9, 9, 9, 9, 1, 8, &
|
||||
13,11,11,12,10,10,13,11,11,12,10,10, 9, 9, 9, 9, 8, 1 &
|
||||
],shape(FCC_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for fcc / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040)
|
||||
!< 1: self interaction --> alpha 0
|
||||
!< 2: coplanar interaction --> alpha copla
|
||||
!< 3: collinear interaction --> alpha coli
|
||||
!< 4: Hirth locks --> alpha 1
|
||||
!< 5: glissile junctions I --> alpha 2
|
||||
!< 6: glissile junctions II --> alpha 2*
|
||||
!< 7: Lomer locks --> alpha 3
|
||||
!< 8: crossing (similar to Hirth locks in <110>{111} for two {110} planes)
|
||||
!< 9: similar to Lomer locks in <110>{111} for two {110} planes
|
||||
!<10: similar to Lomer locks in <110>{111} btw one {110} and one {111} plane
|
||||
!<11: similar to glissile junctions in <110>{111} btw one {110} and one {111} plane
|
||||
!<12: crossing btw one {110} and one {111} plane
|
||||
!<13: collinear btw one {110} and one {111} plane
|
||||
|
||||
integer, dimension(BCC_NSLIP,BCC_NSLIP), parameter :: &
|
||||
BCC_INTERACTIONSLIPSLIP = reshape( [&
|
||||
1,2,6,6,5,4,4,3,4,3,5,4, 6,6,4,3,3,4,6,6,4,3,6,6, & ! -----> acting
|
||||
2,1,6,6,4,3,5,4,5,4,4,3, 6,6,3,4,4,3,6,6,3,4,6,6, & ! |
|
||||
6,6,1,2,4,5,3,4,4,5,3,4, 4,3,6,6,6,6,3,4,6,6,4,3, & ! |
|
||||
6,6,2,1,3,4,4,5,3,4,4,5, 3,4,6,6,6,6,4,3,6,6,3,4, & ! v
|
||||
5,4,4,3,1,2,6,6,3,4,5,4, 3,6,4,6,6,4,6,3,4,6,3,6, & ! reacting
|
||||
4,3,5,4,2,1,6,6,4,5,4,3, 4,6,3,6,6,3,6,4,3,6,4,6, &
|
||||
4,5,3,4,6,6,1,2,5,4,3,4, 6,3,6,4,4,6,3,6,6,4,6,3, &
|
||||
3,4,4,5,6,6,2,1,4,3,4,5, 6,4,6,3,3,6,4,6,6,3,6,4, &
|
||||
4,5,4,3,3,4,5,4,1,2,6,6, 3,6,6,4,4,6,6,3,6,4,3,6, &
|
||||
3,4,5,4,4,5,4,3,2,1,6,6, 4,6,6,3,3,6,6,4,6,3,4,6, &
|
||||
5,4,3,4,5,4,3,4,6,6,1,2, 6,3,4,6,6,4,3,6,4,6,6,3, &
|
||||
4,3,4,5,4,3,4,5,6,6,2,1, 6,4,3,6,6,3,4,6,3,6,6,4, &
|
||||
1, 3, 6, 6, 7, 5, 4, 2, 4, 2, 7, 5, 18, 18, 11, 8, 9, 13, 17, 14, 13, 9, 17, 14, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 28, 28, 25, 28, 28, 28, 25, &! -----> acting (forest)
|
||||
3, 1, 6, 6, 4, 2, 7, 5, 7, 5, 4, 2, 18, 18, 8, 11, 13, 9, 14, 17, 9, 13, 14, 17, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 25, 28, &! |
|
||||
6, 6, 1, 3, 5, 7, 2, 4, 5, 7, 2, 4, 11, 8, 18, 18, 17, 14, 9, 13, 17, 14, 13, 9, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 25, 28, 28, 28, 25, 28, 28, &! |
|
||||
6, 6, 3, 1, 2, 4, 5, 7, 2, 4, 5, 7, 8, 11, 18, 18, 14, 17, 13, 9, 14, 17, 9, 13, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, &! v
|
||||
7, 5, 4, 2, 1, 3, 6, 6, 2, 4, 7, 5, 9, 17, 13, 14, 18, 11, 18, 8, 13, 17, 9, 14, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, &! reacting (primary)
|
||||
4, 2, 7, 5, 3, 1, 6, 6, 5, 7, 4, 2, 13, 14, 9, 17, 18, 8, 18, 11, 9, 14, 13, 17, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 25, 28, &
|
||||
5, 7, 2, 4, 6, 6, 1, 3, 7, 5, 2, 4, 17, 9, 14, 13, 11, 18, 8, 18, 17, 13, 14, 9, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 25, 28, 28, 28, 25, 28, 28, &
|
||||
2, 4, 5, 7, 6, 6, 3, 1, 4, 2, 5, 7, 14, 13, 17, 9, 8, 18, 11, 18, 14, 9, 17, 13, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 28, 28, 25, 28, 28, 28, 25, &
|
||||
5, 7, 4, 2, 2, 4, 7, 5, 1, 3, 6, 6, 9, 17, 14, 13, 13, 17, 14, 9, 18, 11, 8, 18, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, &
|
||||
2, 4, 7, 5, 5, 7, 4, 2, 3, 1, 6, 6, 13, 14, 17, 9, 9, 14, 17, 13, 18, 8, 11, 18, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 28, 28, 25, 28, 28, 28, 25, &
|
||||
7, 5, 2, 4, 7, 5, 2, 4, 6, 6, 1, 3, 17, 9, 13, 14, 17, 13, 9, 14, 11, 18, 18, 8, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 25, 28, 28, 28, 25, 28, 28, &
|
||||
4, 2, 5, 7, 4, 2, 5, 7, 6, 6, 3, 1, 14, 13, 9, 17, 14, 9, 13, 17, 8, 18, 18, 11, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 25, 28, &
|
||||
!
|
||||
6,6,4,3,3,4,6,6,3,4,6,6, 1,5,6,6,5,6,6,3,5,6,3,6, &
|
||||
6,6,3,4,6,6,3,4,6,6,3,4, 5,1,6,6,6,5,3,6,6,5,6,3, &
|
||||
4,3,6,6,4,3,6,6,6,6,4,3, 6,6,1,5,6,3,5,6,3,6,5,6, &
|
||||
3,4,6,6,6,6,4,3,4,3,6,6, 6,6,5,1,3,6,6,5,6,3,6,5, &
|
||||
3,4,6,6,6,6,4,3,4,3,6,6, 5,6,6,3,1,6,5,6,5,3,6,6, &
|
||||
4,3,6,6,4,3,6,6,6,6,4,3, 6,5,3,6,6,1,6,5,3,5,6,6, &
|
||||
6,6,3,4,6,6,3,4,6,6,3,4, 6,3,5,6,5,6,1,6,6,6,5,3, &
|
||||
6,6,4,3,3,4,6,6,3,4,6,6, 3,6,6,5,6,5,6,1,6,6,3,5, &
|
||||
4,3,6,6,4,3,6,6,6,6,4,3, 5,6,3,6,5,3,6,6,1,6,6,5, &
|
||||
3,4,6,6,6,6,4,3,4,3,6,6, 6,5,6,3,3,5,6,6,6,1,5,6, &
|
||||
6,6,4,3,3,4,6,6,3,4,6,6, 3,6,5,6,6,6,5,3,6,5,1,6, &
|
||||
6,6,3,4,6,6,3,4,6,6,3,4, 6,3,6,5,6,6,3,5,5,6,6,1 &
|
||||
],shape(BCC_INTERACTIONSLIPSLIP)) !< Slip--slip interaction types for bcc from Queyreau et al. Int J Plast 25 (2009) 361–377
|
||||
!< 1: self interaction
|
||||
!< 2: coplanar interaction
|
||||
!< 3: collinear interaction
|
||||
!< 4: mixed-asymmetrical junction
|
||||
!< 5: mixed-symmetrical junction
|
||||
!< 6: edge junction
|
||||
19, 19, 10, 8, 9, 12, 16, 15, 9, 12, 16, 15, 1, 20, 24, 24, 23, 22, 21, 2, 23, 22, 2, 21, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 26, 28, 28, 28, 26, 28, 28, 28, &
|
||||
19, 19, 8, 10, 16, 15, 9, 12, 16, 15, 9, 12, 20, 1, 24, 24, 22, 23, 2, 21, 22, 23, 21, 2, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 26, 28, 28, &
|
||||
10, 8, 19, 19, 12, 9, 15, 16, 15, 16, 12, 9, 24, 24, 1, 20, 21, 2, 23, 22, 2, 21, 23, 22, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 26, 28, &
|
||||
8, 10, 19, 19, 15, 16, 12, 9, 12, 9, 15, 16, 24, 24, 20, 1, 2, 21, 22, 23, 21, 2, 22, 23, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 28, 26, &
|
||||
9, 12, 16, 15, 19, 19, 10, 8, 12, 9, 16, 15, 23, 21, 22, 2, 1, 24, 20, 24, 23, 2, 22, 21, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 28, 26, &
|
||||
12, 9, 15, 16, 10, 8, 19, 19, 16, 15, 12, 9, 21, 23, 2, 21, 24, 1, 24, 20, 2, 23, 21, 22, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 26, 28, &
|
||||
16, 15, 9, 12, 19, 19, 8, 10, 15, 16, 9, 12, 22, 2, 23, 22, 20, 24, 1, 24, 22, 21, 23, 2, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 26, 28, 28, &
|
||||
15, 16, 12, 9, 8, 10, 19, 19, 9, 12, 15, 16, 2, 22, 21, 23, 24, 20, 24, 1, 21, 22, 2, 23, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 26, 28, 28, 28, 26, 28, 28, 28, &
|
||||
12, 9, 16, 15, 12, 9, 16, 15, 19, 19, 10, 8, 23, 21, 2, 22, 23, 2, 21, 22, 1, 24, 24, 20, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 26, 28, &
|
||||
9, 12, 15, 16, 16, 15, 12, 9, 10, 8, 19, 19, 21, 23, 22, 2, 2, 23, 22, 21, 24, 1, 20, 24, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 28, 26, &
|
||||
16, 15, 12, 9, 9, 12, 15, 16, 8, 10, 19, 19, 2, 22, 23, 21, 21, 22, 23, 2, 24, 20, 1, 24, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 26, 28, 28, 28, 26, 28, 28, 28, &
|
||||
15, 16, 9, 12, 15, 16, 9, 12, 19, 19, 8, 10, 22, 2, 21, 23, 22, 21, 2, 23, 20, 24, 24, 1, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 26, 28, 28, &
|
||||
!
|
||||
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 27, 28, &
|
||||
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 27, &
|
||||
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 27, 28, 28, 28, 27, 28, 28, 28, &
|
||||
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 27, 28, 28, 28, 27, 28, 28, &
|
||||
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 27, &
|
||||
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 27, 28, &
|
||||
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 27, 28, 28, 28, 27, 28, 28, &
|
||||
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 27, 27, 28, 28, 28, 27, 28, 28, 28, &
|
||||
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 27, 28, &
|
||||
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 27, &
|
||||
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 27, 27, 28, 28, 28, 27, 28, 28, 28, &
|
||||
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 27, 28, 28, 27, 28, 28, 28, 27, 28, 28, &
|
||||
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 27, &
|
||||
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 28, 27, 28, &
|
||||
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 1, 28, 28, 27, 28, 28, 28, 27, 28, 28, &
|
||||
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 1, 27, 28, 28, 28, 27, 28, 28, 28, &
|
||||
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 1, 28, 28, 28, 27, 28, 28, 28, &
|
||||
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 1, 28, 28, 28, 27, 28, 28, &
|
||||
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 28, 27, 28, &
|
||||
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 28, 28, 1, 28, 28, 28, 27, &
|
||||
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 27, 28, 28, 28, 1, 28, 28, 28, &
|
||||
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 27, 28, 28, 28, 1, 28, 28, &
|
||||
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 1, 28, &
|
||||
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 1 &
|
||||
],shape(BCC_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for bcc / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040)
|
||||
!< 1: self interaction --> alpha 0
|
||||
!< 2: collinear interaction --> alpha 1
|
||||
!< 3: coplanar interaction --> alpha 2
|
||||
!< 4-7: other coefficients
|
||||
!< 8: {110}-{112}, collinear and perpendicular planes --> alpha 6
|
||||
!< 9: {110}-{112}, just collinear --> alpha 7
|
||||
!< 10-24: other coefficients
|
||||
!< 25: {110}-{123}, just collinear
|
||||
!< 26: {112}-{123}, just collinear
|
||||
!< 27: {123}-{123}, just collinear
|
||||
!< 28: other interaction
|
||||
|
||||
integer, dimension(HEX_NSLIP,HEX_NSLIP), parameter :: &
|
||||
HEX_INTERACTIONSLIPSLIP = reshape( [&
|
||||
1, 2, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! -----> acting
|
||||
1, 2, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! -----> acting (forest)
|
||||
2, 1, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! |
|
||||
2, 2, 1, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! |
|
||||
! ! v
|
||||
6, 6, 6, 4, 5, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & ! reacting
|
||||
6, 6, 6, 4, 5, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & ! reacting (primary)
|
||||
6, 6, 6, 5, 4, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
|
||||
6, 6, 6, 5, 5, 4, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
|
||||
!
|
||||
|
|
@ -867,7 +898,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
|
|||
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,36,37,37, &
|
||||
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,36,37, &
|
||||
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,37,36 &
|
||||
],shape(HEX_INTERACTIONSLIPSLIP)) !< Slip--slip interaction types for hex (onion peel naming scheme)
|
||||
],shape(HEX_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for hex (onion peel naming scheme)
|
||||
|
||||
integer, dimension(BCT_NSLIP,BCT_NSLIP), parameter :: &
|
||||
BCT_INTERACTIONSLIPSLIP = reshape( [&
|
||||
|
|
@ -1167,11 +1198,38 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
|
|||
3,3,2,3,3,2,3,3,1,3,3,3, &
|
||||
3,3,3,2,2,3,3,3,3,1,3,3, &
|
||||
2,3,3,3,3,3,3,2,3,3,1,3, &
|
||||
3,2,3,3,3,3,2,3,3,3,3,1 &
|
||||
3,2,3,3,3,3,2,3,3,3,3,1, &
|
||||
!
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4 &
|
||||
],shape(BCC_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for bcc
|
||||
!< 1: coplanar interaction
|
||||
!< 2: screw trace between slip system and twin habit plane (easy cross slip)
|
||||
!< 3: other interaction
|
||||
!< 4: other interaction with slip family {123}
|
||||
|
||||
integer, dimension(HEX_NTWIN,HEX_NSLIP), parameter :: &
|
||||
HEX_INTERACTIONSLIPTWIN = reshape( [&
|
||||
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! ----> twin (acting)
|
||||
|
|
@ -1574,7 +1632,7 @@ end function lattice_slip_normal
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Transverse direction of slip systems ( || t = b x n)
|
||||
!> @brief Transverse direction of slip systems (|| t = b x n)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_slip_transverse(Nslip,structure,cOverA) result(t)
|
||||
|
||||
|
|
|
|||
|
|
@ -58,10 +58,6 @@ module phase
|
|||
grain
|
||||
end type tDebugOptions
|
||||
|
||||
integer, dimension(:), allocatable, public :: & !< ToDo: should be protected (bug in Intel compiler)
|
||||
phase_elasticityInstance, &
|
||||
phase_NstiffnessDegradations
|
||||
|
||||
logical, dimension(:), allocatable, public :: & ! ToDo: should be protected (bug in Intel Compiler)
|
||||
phase_localPlasticity !< flags phases with local constitutive law
|
||||
|
||||
|
|
@ -71,10 +67,6 @@ module phase
|
|||
damageState
|
||||
|
||||
|
||||
integer, public, protected :: &
|
||||
phase_plasticity_maxSizeDotState, &
|
||||
phase_source_maxSizeDotState
|
||||
|
||||
interface
|
||||
|
||||
! == cleaned:begin =================================================================================
|
||||
|
|
@ -239,11 +231,16 @@ module phase
|
|||
logical :: converged_
|
||||
end function crystallite_stress
|
||||
|
||||
!ToDo: Try to merge the all stiffness functions
|
||||
module function phase_homogenizedC(ph,en) result(C)
|
||||
integer, intent(in) :: ph, en
|
||||
real(pReal), dimension(6,6) :: C
|
||||
end function phase_homogenizedC
|
||||
|
||||
module function phase_damage_C(C_homogenized,ph,en) result(C)
|
||||
real(pReal), dimension(3,3,3,3), intent(in) :: C_homogenized
|
||||
integer, intent(in) :: ph,en
|
||||
real(pReal), dimension(3,3,3,3) :: C
|
||||
end function phase_damage_C
|
||||
|
||||
module function phase_f_phi(phi,co,ce) result(f)
|
||||
integer, intent(in) :: ce,co
|
||||
|
|
@ -298,7 +295,6 @@ module phase
|
|||
end interface
|
||||
|
||||
|
||||
|
||||
type(tDebugOptions) :: debugConstitutive
|
||||
#if __INTEL_COMPILER >= 1900
|
||||
public :: &
|
||||
|
|
@ -377,19 +373,6 @@ subroutine phase_init
|
|||
call damage_init
|
||||
call thermal_init(phases)
|
||||
|
||||
|
||||
phase_source_maxSizeDotState = 0
|
||||
PhaseLoop2:do ph = 1,phases%length
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! partition and initialize state
|
||||
plasticState(ph)%state = plasticState(ph)%state0
|
||||
if(damageState(ph)%sizeState > 0) &
|
||||
damageState(ph)%state = damageState(ph)%state0
|
||||
enddo PhaseLoop2
|
||||
|
||||
phase_source_maxSizeDotState = maxval(damageState%sizeDotState)
|
||||
phase_plasticity_maxSizeDotState = maxval(plasticState%sizeDotState)
|
||||
|
||||
end subroutine phase_init
|
||||
|
||||
|
||||
|
|
@ -545,8 +528,7 @@ subroutine crystallite_init()
|
|||
phases => config_material%get('phase')
|
||||
|
||||
do ph = 1, phases%length
|
||||
if (damageState(ph)%sizeState > 0) &
|
||||
allocate(damageState(ph)%subState0,source=damageState(ph)%state0) ! ToDo: hack
|
||||
if (damageState(ph)%sizeState > 0) allocate(damageState(ph)%subState0,source=damageState(ph)%state0) ! ToDo: hack
|
||||
enddo
|
||||
|
||||
print'(a42,1x,i10)', ' # of elements: ', eMax
|
||||
|
|
|
|||
|
|
@ -15,13 +15,15 @@ submodule(phase) damage
|
|||
DAMAGE_ANISOBRITTLE_ID
|
||||
end enum
|
||||
|
||||
integer :: phase_damage_maxSizeDotState
|
||||
|
||||
|
||||
type :: tDataContainer
|
||||
real(pReal), dimension(:), allocatable :: phi, d_phi_d_dot_phi
|
||||
end type tDataContainer
|
||||
|
||||
integer(kind(DAMAGE_UNDEFINED_ID)), dimension(:), allocatable :: &
|
||||
phase_source !< active sources mechanisms of each phase
|
||||
phase_damage !< active sources mechanisms of each phase
|
||||
|
||||
type(tDataContainer), dimension(:), allocatable :: current
|
||||
|
||||
|
|
@ -126,17 +128,38 @@ module subroutine damage_init
|
|||
|
||||
enddo
|
||||
|
||||
allocate(phase_source(phases%length), source = DAMAGE_UNDEFINED_ID)
|
||||
allocate(phase_damage(phases%length), source = DAMAGE_UNDEFINED_ID)
|
||||
|
||||
if (damage_active) then
|
||||
where(isobrittle_init() ) phase_source = DAMAGE_ISOBRITTLE_ID
|
||||
where(isoductile_init() ) phase_source = DAMAGE_ISODUCTILE_ID
|
||||
where(anisobrittle_init()) phase_source = DAMAGE_ANISOBRITTLE_ID
|
||||
where(isobrittle_init() ) phase_damage = DAMAGE_ISOBRITTLE_ID
|
||||
where(isoductile_init() ) phase_damage = DAMAGE_ISODUCTILE_ID
|
||||
where(anisobrittle_init()) phase_damage = DAMAGE_ANISOBRITTLE_ID
|
||||
endif
|
||||
|
||||
phase_damage_maxSizeDotState = maxval(damageState%sizeDotState)
|
||||
|
||||
end subroutine damage_init
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief returns the degraded/modified elasticity matrix
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module function phase_damage_C(C_homogenized,ph,en) result(C)
|
||||
|
||||
real(pReal), dimension(3,3,3,3), intent(in) :: C_homogenized
|
||||
integer, intent(in) :: ph,en
|
||||
real(pReal), dimension(3,3,3,3) :: C
|
||||
|
||||
damageType: select case (phase_damage(ph))
|
||||
case (DAMAGE_ISOBRITTLE_ID) damageType
|
||||
C = C_homogenized * damage_phi(ph,en)**2
|
||||
case default damageType
|
||||
C = C_homogenized
|
||||
end select damageType
|
||||
|
||||
end function phase_damage_C
|
||||
|
||||
|
||||
!----------------------------------------------------------------------------------------------
|
||||
!< @brief returns local part of nonlocal damage driving force
|
||||
!----------------------------------------------------------------------------------------------
|
||||
|
|
@ -155,7 +178,7 @@ module function phase_f_phi(phi,co,ce) result(f)
|
|||
ph = material_phaseID(co,ce)
|
||||
en = material_phaseEntry(co,ce)
|
||||
|
||||
select case(phase_source(ph))
|
||||
select case(phase_damage(ph))
|
||||
case(DAMAGE_ISOBRITTLE_ID,DAMAGE_ISODUCTILE_ID,DAMAGE_ANISOBRITTLE_ID)
|
||||
f = 1.0_pReal &
|
||||
- phi*damageState(ph)%state(1,en)
|
||||
|
|
@ -187,9 +210,9 @@ module function integrateDamageState(dt,co,ip,el) result(broken)
|
|||
size_so
|
||||
real(pReal) :: &
|
||||
zeta
|
||||
real(pReal), dimension(phase_source_maxSizeDotState) :: &
|
||||
real(pReal), dimension(phase_damage_maxSizeDotState) :: &
|
||||
r ! state residuum
|
||||
real(pReal), dimension(phase_source_maxSizeDotState,2) :: source_dotState
|
||||
real(pReal), dimension(phase_damage_maxSizeDotState,2) :: source_dotState
|
||||
logical :: &
|
||||
converged_
|
||||
|
||||
|
|
@ -275,10 +298,10 @@ module subroutine damage_results(group,ph)
|
|||
integer, intent(in) :: ph
|
||||
|
||||
|
||||
if (phase_source(ph) /= DAMAGE_UNDEFINED_ID) &
|
||||
if (phase_damage(ph) /= DAMAGE_UNDEFINED_ID) &
|
||||
call results_closeGroup(results_addGroup(group//'damage'))
|
||||
|
||||
sourceType: select case (phase_source(ph))
|
||||
sourceType: select case (phase_damage(ph))
|
||||
|
||||
case (DAMAGE_ISOBRITTLE_ID) sourceType
|
||||
call isobrittle_results(ph,group//'damage/')
|
||||
|
|
@ -309,7 +332,7 @@ function phase_damage_collectDotState(ph,me) result(broken)
|
|||
|
||||
if (damageState(ph)%sizeState > 0) then
|
||||
|
||||
sourceType: select case (phase_source(ph))
|
||||
sourceType: select case (phase_damage(ph))
|
||||
|
||||
case (DAMAGE_ISODUCTILE_ID) sourceType
|
||||
call isoductile_dotState(ph,me)
|
||||
|
|
@ -376,7 +399,7 @@ function phase_damage_deltaState(Fe, ph, me) result(broken)
|
|||
|
||||
if (damageState(ph)%sizeState == 0) return
|
||||
|
||||
sourceType: select case (phase_source(ph))
|
||||
sourceType: select case (phase_damage(ph))
|
||||
|
||||
case (DAMAGE_ISOBRITTLE_ID) sourceType
|
||||
call isobrittle_deltaState(phase_homogenizedC(ph,me), Fe, ph,me)
|
||||
|
|
|
|||
|
|
@ -66,14 +66,14 @@ module function isobrittle_init() result(mySources)
|
|||
|
||||
Nmembers = count(material_phaseID==ph)
|
||||
call phase_allocateState(damageState(ph),Nmembers,1,1,1)
|
||||
damageState(ph)%atol = src%get_asFloat('isoBrittle_atol',defaultVal=1.0e-3_pReal)
|
||||
damageState(ph)%atol = src%get_asFloat('isobrittle_atol',defaultVal=1.0e-3_pReal)
|
||||
if(any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isobrittle_atol'
|
||||
|
||||
end associate
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! exit if any parameter is out of range
|
||||
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(damage_isoBrittle)')
|
||||
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(damage_isobrittle)')
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -70,14 +70,14 @@ module function isoductile_init() result(mySources)
|
|||
|
||||
Nmembers=count(material_phaseID==ph)
|
||||
call phase_allocateState(damageState(ph),Nmembers,1,1,0)
|
||||
damageState(ph)%atol = src%get_asFloat('isoDuctile_atol',defaultVal=1.0e-3_pReal)
|
||||
damageState(ph)%atol = src%get_asFloat('isoductile_atol',defaultVal=1.0e-3_pReal)
|
||||
if(any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isoductile_atol'
|
||||
|
||||
end associate
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! exit if any parameter is out of range
|
||||
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(damage_isoDuctile)')
|
||||
if (extmsg /= '') call IO_error(211,ext_msg=trim(extmsg)//'(damage_isoductile)')
|
||||
endif
|
||||
enddo
|
||||
|
||||
|
|
|
|||
|
|
@ -5,10 +5,6 @@ submodule(phase) mechanical
|
|||
|
||||
|
||||
enum, bind(c); enumerator :: &
|
||||
ELASTICITY_UNDEFINED_ID, &
|
||||
ELASTICITY_HOOKE_ID, &
|
||||
STIFFNESS_DEGRADATION_UNDEFINED_ID, &
|
||||
STIFFNESS_DEGRADATION_DAMAGE_ID, &
|
||||
PLASTICITY_UNDEFINED_ID, &
|
||||
PLASTICITY_NONE_ID, &
|
||||
PLASTICITY_ISOTROPIC_ID, &
|
||||
|
|
@ -23,11 +19,6 @@ submodule(phase) mechanical
|
|||
KINEMATICS_THERMAL_EXPANSION_ID
|
||||
end enum
|
||||
|
||||
integer(kind(ELASTICITY_UNDEFINED_ID)), dimension(:), allocatable :: &
|
||||
phase_elasticity !< elasticity of each phase
|
||||
integer(kind(STIFFNESS_DEGRADATION_UNDEFINED_ID)), dimension(:,:), allocatable :: &
|
||||
phase_stiffnessDegradation !< active stiffness degradation mechanisms of each phase
|
||||
|
||||
type(tTensorContainer), dimension(:), allocatable :: &
|
||||
! current value
|
||||
phase_mechanical_Fe, &
|
||||
|
|
@ -50,6 +41,7 @@ submodule(phase) mechanical
|
|||
integer(kind(PLASTICITY_undefined_ID)), dimension(:), allocatable :: &
|
||||
phase_plasticity !< plasticity of each phase
|
||||
|
||||
integer :: phase_plasticity_maxSizeDotState
|
||||
|
||||
interface
|
||||
|
||||
|
|
@ -57,9 +49,27 @@ submodule(phase) mechanical
|
|||
class(tNode), pointer :: phases
|
||||
end subroutine eigendeformation_init
|
||||
|
||||
module subroutine elastic_init(phases)
|
||||
class(tNode), pointer :: phases
|
||||
end subroutine elastic_init
|
||||
|
||||
module subroutine plastic_init
|
||||
end subroutine plastic_init
|
||||
|
||||
module subroutine phase_hooke_SandItsTangents(S,dS_dFe,dS_dFi,Fe,Fi,ph,en)
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
en
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
Fe, & !< elastic deformation gradient
|
||||
Fi !< intermediate deformation gradient
|
||||
real(pReal), intent(out), dimension(3,3) :: &
|
||||
S !< 2nd Piola-Kirchhoff stress tensor in lattice configuration
|
||||
real(pReal), intent(out), dimension(3,3,3,3) :: &
|
||||
dS_dFe, & !< derivative of 2nd P-K stress with respect to elastic deformation gradient
|
||||
dS_dFi !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
|
||||
end subroutine phase_hooke_SandItsTangents
|
||||
|
||||
module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,ph,en)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Li !< inleastic velocity gradient
|
||||
|
|
@ -73,7 +83,6 @@ submodule(phase) mechanical
|
|||
end subroutine plastic_isotropic_LiAndItsTangent
|
||||
|
||||
module function plastic_dotState(subdt,co,ip,el,ph,en) result(broken)
|
||||
|
||||
integer, intent(in) :: &
|
||||
co, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
|
|
@ -198,17 +207,11 @@ module subroutine mechanical_init(materials,phases)
|
|||
constituents, &
|
||||
constituent, &
|
||||
phase, &
|
||||
mech, &
|
||||
elastic, &
|
||||
stiffDegradation
|
||||
mech
|
||||
|
||||
print'(/,a)', ' <<<+- phase:mechanical init -+>>>'
|
||||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! initialize elasticity (hooke) !ToDO: Maybe move to elastic submodule along with function homogenizedC?
|
||||
allocate(phase_elasticity(phases%length), source = ELASTICITY_undefined_ID)
|
||||
allocate(phase_elasticityInstance(phases%length), source = 0)
|
||||
allocate(phase_NstiffnessDegradations(phases%length),source=0)
|
||||
allocate(output_constituent(phases%length))
|
||||
|
||||
allocate(phase_mechanical_Fe(phases%length))
|
||||
|
|
@ -253,32 +256,8 @@ module subroutine mechanical_init(materials,phases)
|
|||
#else
|
||||
output_constituent(ph)%label = mech%get_as1dString('output',defaultVal=emptyStringArray)
|
||||
#endif
|
||||
elastic => mech%get('elastic')
|
||||
if (IO_lc(elastic%get_asString('type')) == 'hooke') then ! accept small letter h for the moment
|
||||
phase_elasticity(ph) = ELASTICITY_HOOKE_ID
|
||||
else
|
||||
call IO_error(200,ext_msg=elastic%get_asString('type'))
|
||||
endif
|
||||
stiffDegradation => mech%get('stiffness_degradation',defaultVal=emptyList) ! check for stiffness degradation mechanisms
|
||||
phase_NstiffnessDegradations(ph) = stiffDegradation%length
|
||||
enddo
|
||||
|
||||
allocate(phase_stiffnessDegradation(maxval(phase_NstiffnessDegradations),phases%length), &
|
||||
source=STIFFNESS_DEGRADATION_undefined_ID)
|
||||
|
||||
if(maxVal(phase_NstiffnessDegradations)/=0) then
|
||||
do ph = 1, phases%length
|
||||
phase => phases%get(ph)
|
||||
mech => phase%get('mechanical')
|
||||
stiffDegradation => mech%get('stiffness_degradation',defaultVal=emptyList)
|
||||
do stiffDegradationCtr = 1, stiffDegradation%length
|
||||
if(stiffDegradation%get_asString(stiffDegradationCtr) == 'damage') &
|
||||
phase_stiffnessDegradation(stiffDegradationCtr,ph) = STIFFNESS_DEGRADATION_damage_ID
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
do el = 1, size(material_phaseMemberAt,3); do ip = 1, size(material_phaseMemberAt,2)
|
||||
do co = 1, homogenization_Nconstituents(material_homogenizationAt(el))
|
||||
material => materials%get(discretization_materialAt(el))
|
||||
|
|
@ -306,6 +285,9 @@ module subroutine mechanical_init(materials,phases)
|
|||
enddo; enddo
|
||||
|
||||
|
||||
! initialize elasticity
|
||||
call elastic_init(phases)
|
||||
|
||||
! initialize plasticity
|
||||
allocate(plasticState(phases%length))
|
||||
allocate(phase_plasticity(phases%length),source = PLASTICITY_undefined_ID)
|
||||
|
|
@ -313,9 +295,11 @@ module subroutine mechanical_init(materials,phases)
|
|||
|
||||
call plastic_init()
|
||||
|
||||
do ph = 1, phases%length
|
||||
phase_elasticityInstance(ph) = count(phase_elasticity(1:ph) == phase_elasticity(ph))
|
||||
do ph = 1,phases%length
|
||||
plasticState(ph)%state0 = plasticState(ph)%state
|
||||
enddo
|
||||
phase_plasticity_maxSizeDotState = maxval(plasticState%sizeDotState)
|
||||
|
||||
|
||||
num_crystallite => config_numerics%get('crystallite',defaultVal=emptyDict)
|
||||
|
||||
|
|
@ -348,51 +332,6 @@ module subroutine mechanical_init(materials,phases)
|
|||
end subroutine mechanical_init
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief returns the 2nd Piola-Kirchhoff stress tensor and its tangent with respect to
|
||||
!> the elastic and intermediate deformation gradients using Hooke's law
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine phase_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
|
||||
Fe, Fi, ph, en)
|
||||
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
en
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
Fe, & !< elastic deformation gradient
|
||||
Fi !< intermediate deformation gradient
|
||||
real(pReal), intent(out), dimension(3,3) :: &
|
||||
S !< 2nd Piola-Kirchhoff stress tensor in lattice configuration
|
||||
real(pReal), intent(out), dimension(3,3,3,3) :: &
|
||||
dS_dFe, & !< derivative of 2nd P-K stress with respect to elastic deformation gradient
|
||||
dS_dFi !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
|
||||
|
||||
real(pReal), dimension(3,3) :: E
|
||||
real(pReal), dimension(3,3,3,3) :: C
|
||||
integer :: &
|
||||
d, & !< counter in degradation loop
|
||||
i, j
|
||||
|
||||
C = math_66toSym3333(phase_homogenizedC(ph,en))
|
||||
|
||||
DegradationLoop: do d = 1, phase_NstiffnessDegradations(ph)
|
||||
degradationType: select case(phase_stiffnessDegradation(d,ph))
|
||||
case (STIFFNESS_DEGRADATION_damage_ID) degradationType
|
||||
C = C * damage_phi(ph,en)**2
|
||||
end select degradationType
|
||||
enddo DegradationLoop
|
||||
|
||||
E = 0.5_pReal*(matmul(transpose(Fe),Fe)-math_I3) !< Green-Lagrange strain in unloaded 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
|
||||
|
||||
do i =1, 3;do j=1,3
|
||||
dS_dFe(i,j,1:3,1:3) = 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*matmul(matmul(E,Fi),C(i,j,1:3,1:3)) !< dS_ij/dFi_kl = C_ijln * E_km * Fe_mn
|
||||
enddo; enddo
|
||||
|
||||
end subroutine phase_hooke_SandItsTangents
|
||||
|
||||
|
||||
module subroutine mechanical_results(group,ph)
|
||||
|
||||
character(len=*), intent(in) :: group
|
||||
|
|
@ -1082,26 +1021,6 @@ module subroutine mechanical_forward()
|
|||
end subroutine mechanical_forward
|
||||
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief returns the homogenize elasticity matrix
|
||||
!> ToDo: homogenizedC66 would be more consistent
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module function phase_homogenizedC(ph,en) result(C)
|
||||
|
||||
real(pReal), dimension(6,6) :: C
|
||||
integer, intent(in) :: ph, en
|
||||
|
||||
plasticType: select case (phase_plasticity(ph))
|
||||
case (PLASTICITY_DISLOTWIN_ID) plasticType
|
||||
C = plastic_dislotwin_homogenizedC(ph,en)
|
||||
case default plasticType
|
||||
C = lattice_C66(1:6,1:6,ph)
|
||||
end select plasticType
|
||||
|
||||
end function phase_homogenizedC
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calculate stress (P)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -40,7 +40,6 @@ module function thermalexpansion_init(kinematics_length) result(myKinematics)
|
|||
print'(/,a)', ' <<<+- phase:mechanical:eigen:thermalexpansion init -+>>>'
|
||||
|
||||
myKinematics = kinematics_active('thermalexpansion',kinematics_length)
|
||||
print*, myKinematics
|
||||
Ninstances = count(myKinematics)
|
||||
print'(a,i2)', ' # phases: ',Ninstances; flush(IO_STDOUT)
|
||||
if(Ninstances == 0) return
|
||||
|
|
|
|||
|
|
@ -0,0 +1,102 @@
|
|||
submodule(phase:mechanical) elastic
|
||||
|
||||
enum, bind(c); enumerator :: &
|
||||
ELASTICITY_UNDEFINED_ID, &
|
||||
ELASTICITY_HOOKE_ID
|
||||
end enum
|
||||
|
||||
integer(kind(ELASTICITY_UNDEFINED_ID)), dimension(:), allocatable :: &
|
||||
phase_elasticity !< elasticity of each phase
|
||||
|
||||
contains
|
||||
|
||||
|
||||
module subroutine elastic_init(phases)
|
||||
|
||||
class(tNode), pointer :: &
|
||||
phases
|
||||
|
||||
integer :: &
|
||||
ph
|
||||
class(tNode), pointer :: &
|
||||
phase, &
|
||||
mech, &
|
||||
elastic
|
||||
|
||||
print'(/,a)', ' <<<+- phase:mechanical:elastic init -+>>>'
|
||||
|
||||
allocate(phase_elasticity(phases%length), source = ELASTICITY_undefined_ID)
|
||||
|
||||
do ph = 1, phases%length
|
||||
phase => phases%get(ph)
|
||||
mech => phase%get('mechanical')
|
||||
elastic => mech%get('elastic')
|
||||
if(IO_lc(elastic%get_asString('type')) == 'hooke') then ! accept small letter h for the moment
|
||||
phase_elasticity(ph) = ELASTICITY_HOOKE_ID
|
||||
else
|
||||
call IO_error(200,ext_msg=elastic%get_asString('type'))
|
||||
endif
|
||||
enddo
|
||||
|
||||
end subroutine elastic_init
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief returns the 2nd Piola-Kirchhoff stress tensor and its tangent with respect to
|
||||
!> the elastic and intermediate deformation gradients using Hooke's law
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module subroutine phase_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
|
||||
Fe, Fi, ph, en)
|
||||
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
en
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
Fe, & !< elastic deformation gradient
|
||||
Fi !< intermediate deformation gradient
|
||||
real(pReal), intent(out), dimension(3,3) :: &
|
||||
S !< 2nd Piola-Kirchhoff stress tensor in lattice configuration
|
||||
real(pReal), intent(out), dimension(3,3,3,3) :: &
|
||||
dS_dFe, & !< derivative of 2nd P-K stress with respect to elastic deformation gradient
|
||||
dS_dFi !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
|
||||
|
||||
real(pReal), dimension(3,3) :: E
|
||||
real(pReal), dimension(3,3,3,3) :: C
|
||||
integer :: &
|
||||
d, & !< counter in degradation loop
|
||||
i, j
|
||||
|
||||
C = math_66toSym3333(phase_homogenizedC(ph,en))
|
||||
C = phase_damage_C(C,ph,en)
|
||||
|
||||
E = 0.5_pReal*(matmul(transpose(Fe),Fe)-math_I3) !< Green-Lagrange strain in unloaded 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
|
||||
|
||||
do i =1, 3;do j=1,3
|
||||
dS_dFe(i,j,1:3,1:3) = 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*matmul(matmul(E,Fi),C(i,j,1:3,1:3)) !< dS_ij/dFi_kl = C_ijln * E_km * Fe_mn
|
||||
enddo; enddo
|
||||
|
||||
end subroutine phase_hooke_SandItsTangents
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief returns the homogenized elasticity matrix
|
||||
!> ToDo: homogenizedC66 would be more consistent
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module function phase_homogenizedC(ph,en) result(C)
|
||||
|
||||
real(pReal), dimension(6,6) :: C
|
||||
integer, intent(in) :: ph, en
|
||||
|
||||
plasticType: select case (phase_plasticity(ph))
|
||||
case (PLASTICITY_DISLOTWIN_ID) plasticType
|
||||
C = plastic_dislotwin_homogenizedC(ph,en)
|
||||
case default plasticType
|
||||
C = lattice_C66(1:6,1:6,ph)
|
||||
end select plasticType
|
||||
|
||||
end function phase_homogenizedC
|
||||
|
||||
|
||||
end submodule elastic
|
||||
|
|
@ -254,8 +254,6 @@ module function plastic_dislotungsten_init() result(myPlasticity)
|
|||
allocate(dst%Lambda_sl(prm%sum_N_sl,Nmembers), source=0.0_pReal)
|
||||
allocate(dst%threshold_stress(prm%sum_N_sl,Nmembers), source=0.0_pReal)
|
||||
|
||||
plasticState(ph)%state0 = plasticState(ph)%state ! ToDo: this could be done centrally
|
||||
|
||||
end associate
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -414,7 +412,7 @@ module subroutine plastic_dislotungsten_results(ph,group)
|
|||
'mobile dislocation density','1/m²')
|
||||
case('rho_dip')
|
||||
if(prm%sum_N_sl>0) call results_writeDataset(group,stt%rho_dip,trim(prm%output(o)), &
|
||||
'dislocation dipole density''1/m²')
|
||||
'dislocation dipole density','1/m²')
|
||||
case('gamma_sl')
|
||||
if(prm%sum_N_sl>0) call results_writeDataset(group,stt%gamma_sl,trim(prm%output(o)), &
|
||||
'plastic shear','1')
|
||||
|
|
|
|||
|
|
@ -467,8 +467,6 @@ module function plastic_dislotwin_init() result(myPlasticity)
|
|||
allocate(dst%tau_r_tr (prm%sum_N_tr,Nmembers),source=0.0_pReal)
|
||||
allocate(dst%V_tr (prm%sum_N_tr,Nmembers),source=0.0_pReal)
|
||||
|
||||
plasticState(ph)%state0 = plasticState(ph)%state ! ToDo: this could be done centrally
|
||||
|
||||
end associate
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -140,8 +140,6 @@ module function plastic_isotropic_init() result(myPlasticity)
|
|||
! global alias
|
||||
plasticState(ph)%slipRate => plasticState(ph)%dotState(2:2,:)
|
||||
|
||||
plasticState(ph)%state0 = plasticState(ph)%state ! ToDo: this could be done centrally
|
||||
|
||||
end associate
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -213,8 +213,6 @@ module function plastic_kinehardening_init() result(myPlasticity)
|
|||
stt%gamma0 => plasticState(ph)%state (startIndex :endIndex ,:)
|
||||
dlt%gamma0 => plasticState(ph)%deltaState(startIndex-o:endIndex-o,:)
|
||||
|
||||
plasticState(ph)%state0 = plasticState(ph)%state ! ToDo: this could be done centrally
|
||||
|
||||
end associate
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -1767,22 +1767,22 @@ end subroutine kinetics
|
|||
!> @brief returns copy of current dislocation densities from state
|
||||
!> @details raw values is rectified
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function getRho(ph,en)
|
||||
pure function getRho(ph,en) result(rho)
|
||||
|
||||
integer, intent(in) :: ph, en
|
||||
real(pReal), dimension(param(ph)%sum_N_sl,10) :: getRho
|
||||
real(pReal), dimension(param(ph)%sum_N_sl,10) :: rho
|
||||
|
||||
|
||||
associate(prm => param(ph))
|
||||
|
||||
getRho = reshape(state(ph)%rho(:,en),[prm%sum_N_sl,10])
|
||||
rho = reshape(state(ph)%rho(:,en),[prm%sum_N_sl,10])
|
||||
|
||||
! ensure positive densities (not for imm, they have a sign)
|
||||
getRho(:,mob) = max(getRho(:,mob),0.0_pReal)
|
||||
getRho(:,dip) = max(getRho(:,dip),0.0_pReal)
|
||||
rho(:,mob) = max(rho(:,mob),0.0_pReal)
|
||||
rho(:,dip) = max(rho(:,dip),0.0_pReal)
|
||||
|
||||
where(abs(getRho) < max(prm%rho_min/geom(ph)%V_0(en)**(2.0_pReal/3.0_pReal),prm%rho_significant)) &
|
||||
getRho = 0.0_pReal
|
||||
where(abs(rho) < max(prm%rho_min/geom(ph)%V_0(en)**(2.0_pReal/3.0_pReal),prm%rho_significant)) &
|
||||
rho = 0.0_pReal
|
||||
|
||||
end associate
|
||||
|
||||
|
|
@ -1793,22 +1793,22 @@ end function getRho
|
|||
!> @brief returns copy of current dislocation densities from state
|
||||
!> @details raw values is rectified
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function getRho0(ph,en)
|
||||
pure function getRho0(ph,en) result(rho0)
|
||||
|
||||
integer, intent(in) :: ph, en
|
||||
real(pReal), dimension(param(ph)%sum_N_sl,10) :: getRho0
|
||||
real(pReal), dimension(param(ph)%sum_N_sl,10) :: rho0
|
||||
|
||||
|
||||
associate(prm => param(ph))
|
||||
|
||||
getRho0 = reshape(state0(ph)%rho(:,en),[prm%sum_N_sl,10])
|
||||
rho0 = reshape(state0(ph)%rho(:,en),[prm%sum_N_sl,10])
|
||||
|
||||
! ensure positive densities (not for imm, they have a sign)
|
||||
getRho0(:,mob) = max(getRho0(:,mob),0.0_pReal)
|
||||
getRho0(:,dip) = max(getRho0(:,dip),0.0_pReal)
|
||||
rho0(:,mob) = max(rho0(:,mob),0.0_pReal)
|
||||
rho0(:,dip) = max(rho0(:,dip),0.0_pReal)
|
||||
|
||||
where (abs(getRho0) < max(prm%rho_min/geom(ph)%V_0(en)**(2.0_pReal/3.0_pReal),prm%rho_significant)) &
|
||||
getRho0 = 0.0_pReal
|
||||
where (abs(rho0) < max(prm%rho_min/geom(ph)%V_0(en)**(2.0_pReal/3.0_pReal),prm%rho_significant)) &
|
||||
rho0 = 0.0_pReal
|
||||
|
||||
end associate
|
||||
|
||||
|
|
|
|||
|
|
@ -265,8 +265,6 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
|
|||
plasticState(ph)%atol(startIndex:endIndex) = pl%get_asFloat('atol_gamma',defaultVal=1.0e-6_pReal)
|
||||
if(any(plasticState(ph)%atol(startIndex:endIndex) < 0.0_pReal)) extmsg = trim(extmsg)//' atol_gamma'
|
||||
|
||||
plasticState(ph)%state0 = plasticState(ph)%state ! ToDo: this could be done centrally
|
||||
|
||||
end associate
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -178,8 +178,7 @@ subroutine fromQuaternion(self,qu)
|
|||
class(rotation), intent(out) :: self
|
||||
real(pReal), dimension(4), intent(in) :: qu
|
||||
|
||||
if (dNeq(norm2(qu),1.0_pReal)) &
|
||||
call IO_error(402,ext_msg='fromQuaternion')
|
||||
if (dNeq(norm2(qu),1.0_pReal,1.0e-8_pReal)) call IO_error(402,ext_msg='fromQuaternion')
|
||||
|
||||
self%q = qu
|
||||
|
||||
|
|
@ -639,7 +638,7 @@ function om2ax(om) result(ax)
|
|||
else
|
||||
call dgeev('N','V',3,om_,3,Wr,Wi,devNull,3,VR,3,work,size(work,1),ierr)
|
||||
if (ierr /= 0) error stop 'LAPACK error'
|
||||
#if defined(__GFORTRAN__) && __GNUC__<9 || defined(__INTEL_COMPILER) && INTEL_COMPILER<1800 || defined(__PGI)
|
||||
#if defined(__GFORTRAN__) && __GNUC__<9
|
||||
i = maxloc(merge(1,0,cEq(cmplx(Wr,Wi,pReal),cmplx(1.0_pReal,0.0_pReal,pReal),tol=1.0e-14_pReal)),dim=1)
|
||||
#else
|
||||
i = findloc(cEq(cmplx(Wr,Wi,pReal),cmplx(1.0_pReal,0.0_pReal,pReal),tol=1.0e-14_pReal),.true.,dim=1) !find eigenvalue (1,0)
|
||||
|
|
@ -1394,7 +1393,7 @@ end function conjugate_quaternion
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Check correctness of some rotations functions.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine selfTest
|
||||
subroutine selfTest()
|
||||
|
||||
type(rotation) :: R
|
||||
real(pReal), dimension(4) :: qu, ax, ro
|
||||
|
|
@ -1405,7 +1404,7 @@ subroutine selfTest
|
|||
integer :: i
|
||||
|
||||
|
||||
do i = 1, 10
|
||||
do i = 1, 20
|
||||
|
||||
#if defined(__GFORTRAN__) && __GNUC__<9
|
||||
if(i<7) cycle
|
||||
|
|
@ -1433,6 +1432,7 @@ subroutine selfTest
|
|||
sin(2.0_pReal*PI*x(1))*A]
|
||||
if(qu(1)<0.0_pReal) qu = qu * (-1.0_pReal)
|
||||
endif
|
||||
|
||||
if(.not. quaternion_equal(om2qu(qu2om(qu)),qu)) error stop 'om2qu/qu2om'
|
||||
if(.not. quaternion_equal(eu2qu(qu2eu(qu)),qu)) error stop 'eu2qu/qu2eu'
|
||||
if(.not. quaternion_equal(ax2qu(qu2ax(qu)),qu)) error stop 'ax2qu/qu2ax'
|
||||
|
|
@ -1479,6 +1479,8 @@ subroutine selfTest
|
|||
if(all(dNeq(R%rotTensor4(R%rotTensor4(t3333),active=.true.),t3333,1.0e-12_pReal))) &
|
||||
error stop 'rotTensor4'
|
||||
|
||||
call R%fromQuaternion(qu * (1.0_pReal + merge(+5.e-9_pReal,-5.e-9_pReal, mod(i,2) == 0))) ! allow reasonable tolerance for ASCII/YAML
|
||||
|
||||
enddo
|
||||
|
||||
contains
|
||||
|
|
|
|||
Loading…
Reference in New Issue