223031012
/
DAMASK_EICMD
mirror of https://github.com/achalhp/DAMASK_EICMD.git
1
0
Fork 0
Code Issues Projects Releases Wiki Activity

Merge remote-tracking branch 'origin/development' into Fortran-cleaning

This commit is contained in:
Sharan Roongta 2021-05-28 15:00:06 +02:00
parent 4d889e0b1b 4b523d34a5
commit 4669c289c7
58 changed files with 332 additions and 402 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

106
CMakeLists.txt
View File

@ -1,6 +1,12 @@
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")
@ -8,81 +14,8 @@ pkg_check_modules (PETSC REQUIRED PETSc>=3.12.0 PETSc<3.16.0)
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 "${PETSC_DIR}/lib/petsc/conf/rules" )
# Use existing variables from PETSc
# https://github.com/jedbrown/cmake-modules/blob/master/FindPETSc.cmake
# Generate a temporary makefile to probe the PETSc configuration
# This file will be deleted once the settings from PETSc are parsed into CMake
exec_program (mktemp ARGS -d OUTPUT_VARIABLE TEMPDIR)
set (petsc_config_makefile "${TEMPDIR}/Makefile.petsc")
file (WRITE
"${petsc_config_makefile}"
"## This file was auto generated by CMake
# PETSC_DIR = ${PETSC_DIR}
SHELL = /bin/sh
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
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
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)
add_definitions (-DGrid)
@ -92,10 +25,13 @@ elseif (DAMASK_SOLVER STREQUAL "mesh")
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)
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")
@ -139,12 +75,22 @@ if (CMAKE_Fortran_COMPILER_ID STREQUAL "Intel")
include (Compiler-Intel)
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 = .*$?")
string (REGEX MATCHALL "-[lLW]([^\" ]+)" PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB}")
list (REMOVE_DUPLICATES PETSC_EXTERNAL_LIB)
string (REPLACE ";" " " PETSC_EXTERNAL_LIB "${PETSC_EXTERNAL_LIB}")
message ("PETSC_EXTERNAL_LIB:\n${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)
string (REPLACE ";" " " PETSC_INCLUDES "${PETSC_INCLUDES}")
message ("PETSC_INCLUDES:\n${PETSC_INCLUDES}\n")
set (CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${BUILDCMD_PRE} ${OPENMP_FLAGS} ${STANDARD_CHECK} ${OPTIMIZATION_FLAGS} ${COMPILE_FLAGS} ${PRECISION_FLAGS}")
set (CMAKE_Fortran_LINK_EXECUTABLE "${BUILDCMD_PRE} ${CMAKE_Fortran_COMPILER} ${OPENMP_FLAGS} ${OPTIMIZATION_FLAGS} ${LINKER_FLAGS}")

2
PRIVATE

@ -1 +1 @@
Subproject commit be37e81b9fde6d75d0e2283be6e2389347f48622
Subproject commit 185cb53be76eded17565c5fa91bd9b4499cda4b8

2
VERSION
View File

@ -1 +1 @@
v3.0.0-alpha3-137-g0b80252d9
v3.0.0-alpha3-166-g4eb78249e

52
cmake/Compiler-PGI.cmake
View File

@ -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")
#------------------------------------------------------------------------------------------------
# Fine tuning compilation options
set (COMPILE_FLAGS "${COMPILE_FLAGS} -Mpreprocess")
# preprocessor
set (COMPILE_FLAGS "${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
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

2
examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml
View File

@ -1,7 +1,7 @@
TWIP_Steel_FeMnC:
lattice: cF
mechanical:
elastic: {type: hooke, C_11: 175.0e9, C_12: 115.0e9, C_44: 135.0e9}
elastic: {type: Hooke, C_11: 175.0e9, C_12: 115.0e9, C_44: 135.0e9}
plastic:
type: dislotwin
output: [rho_mob, rho_dip, gamma_sl, Lambda_sl, tau_pass, f_tw, Lambda_tw, tau_hat_tw, f_tr]

2
examples/config/Phase_Dislotwin_Tungsten.yaml
View File

@ -1,7 +1,7 @@
Tungsten:
lattice: cI
mechanical:
elastic: {type: hooke, C_11: 523.0e9, C_12: 202.0e9, C_44: 161.0e9} # Marinica et al. Journal of Physics: Condensed Matter(2013)
elastic: {type: Hooke, C_11: 523.0e9, C_12: 202.0e9, C_44: 161.0e9} # Marinica et al. Journal of Physics: Condensed Matter(2013)
plastic:
type: dislotwin
D: 2.0e-5 # Average grain size / m

16
examples/config/Phase_Isotropic_AluminumIsotropic.yaml
View File

@ -1,16 +0,0 @@
# Kuo, J. C., Mikrostrukturmechanik von Bikristallen mit Kippkorngrenzen. Shaker-Verlag 2004. http://edoc.mpg.de/204079
Aluminum:
lattice: aP
mechanical:
output: [F, P, F_e, F_p, L_p]
elastic: {type: hooke, C_11: 110.9e9, C_12: 58.34e9}
plastic:
type: isotropic
output: [xi]
xi_0: 31e6
xi_inf: 63e6
dot_gamma_0: 0.001
n: 20
M: 3
h_0: 75e6
a: 2.25

4
examples/config/Phase_Isotropic_FreeSurface.yaml
View File

@ -1,8 +1,8 @@
FreeSurface:
lattice: aP
lattice: cI
mechanical:
output: [F, P, F_e, F_p, L_p]
elastic: {type: hooke, C_11: 1e8, C_12: 1e6}
elastic: {type: Hooke, C_11: 1e8, C_12: 1e6, C_44: 4.95e7}
plastic:
type: isotropic
output: [xi]

2
examples/config/Phase_Phenopowerlaw_Aluminum.yaml
View File

@ -2,7 +2,7 @@ Aluminum:
lattice: cF
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
plastic:
N_sl: [12]
a_sl: 2.25

2
examples/config/Phase_Phenopowerlaw_BCC-Ferrite.yaml
View File

@ -4,7 +4,7 @@
Ferrite:
lattice: cI
mechanical:
elastic: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: hooke}
elastic: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: Hooke}
plastic:
N_sl: [12, 12]
a_sl: 2.0

2
examples/config/Phase_Phenopowerlaw_BCC-Martensite.yaml
View File

@ -4,7 +4,7 @@
Martensite:
lattice: cI
mechanical:
elastic: {C_11: 417.4e9, C_12: 242.4e9, C_44: 211.1e9, type: hooke}
elastic: {C_11: 417.4e9, C_12: 242.4e9, C_44: 211.1e9, type: Hooke}
plastic:
N_sl: [12, 12]
a_sl: 2.0

2
examples/config/Phase_Phenopowerlaw_Magnesium.yaml
View File

@ -4,7 +4,7 @@ Magnesium:
c/a: 1.62350
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 59.3e9, C_12: 25.7e9, C_13: 21.4e9, C_33: 61.5e9, C_44: 16.4e9, type: hooke}
elastic: {C_11: 59.3e9, C_12: 25.7e9, C_13: 21.4e9, C_33: 61.5e9, C_44: 16.4e9, type: Hooke}
plastic:
N_sl: [3, 3, 0, 6, 0, 6]
N_tw: [6, 0, 0, 6]

2
examples/config/Phase_Phenopowerlaw_cpTi.yaml
View File

@ -6,7 +6,7 @@ cpTi:
c/a: 1.587
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 160.0e9, C_12: 90.0e9, C_13: 66.0e9, C_33: 181.7e9, C_44: 46.5e9, type: hooke}
elastic: {C_11: 160.0e9, C_12: 90.0e9, C_13: 66.0e9, C_33: 181.7e9, C_44: 46.5e9, type: Hooke}
plastic:
N_sl: [3, 3, 0, 6, 12]
a_sl: 2.0

4
examples/config/phase/Al.yaml
View File

@ -1,4 +1,4 @@
lattice: cF
rho: 2700
references:
- en.wikipedia.org/wiki/Aluminium
lattice: cF
rho: 2700.0

4
examples/config/phase/Au.yaml Normal file
View File

@ -0,0 +1,4 @@
references:
- en.wikipedia.org/wiki/Gold
lattice: cF
rho: 19300.0

4
examples/config/phase/Cu.yaml Normal file
View File

@ -0,0 +1,4 @@
references:
- en.wikipedia.org/wiki/Copper
lattice: cF
rho: 8960.0

4
examples/config/phase/Fe.yaml
View File

@ -1,4 +1,4 @@
lattice: cI
rho: 7874
references:
- en.wikipedia.org/wiki/Iron
lattice: cI
rho: 7874.0

4
examples/config/phase/Ni.yaml
View File

@ -1,4 +1,4 @@
lattice: cF
rho: 8908
references:
- en.wikipedia.org/wiki/Nickel
lattice: cF
rho: 8908.0

6
examples/config/phase/Ti.yaml Normal file
View File

@ -0,0 +1,6 @@
references:
- www.totalmateria.com/page.aspx?ID=CheckArticle&site=ktn&NM=221
- en.wikipedia.org/wiki/Titanium
lattice: hP
c/a: 1.587
rho: 4506.0

4
examples/config/phase/W.yaml Normal file
View File

@ -0,0 +1,4 @@
references:
- en.wikipedia.org/wiki/Tungsten
lattice: cF
rho: 19300.0

2
examples/config/phase/alpha-Ti.yaml
View File

@ -1,2 +0,0 @@
lattice: hP
c/a: 1.587

5
examples/config/phase/mechanical/eigen/thermalexpansion_Al.yaml Normal file
View File

@ -0,0 +1,5 @@
type: thermalexpansion
references:
- en.wikipedia.org/wiki/Thermal_expansion
A_11: [23.1e-6]
T_ref: 293.15

5
examples/config/phase/mechanical/eigen/thermalexpansion_Au.yaml Normal file
View File

@ -0,0 +1,5 @@
type: thermalexpansion
references:
- en.wikipedia.org/wiki/Thermal_expansion
A_11: [14e-6]
T_ref: 293.15

5
examples/config/phase/mechanical/eigen/thermalexpansion_C35E.yaml Normal file
View File

@ -0,0 +1,5 @@
type: thermalexpansion
references:
- en.wikipedia.org/wiki/Thermal_expansion, fitted from image description
A_11: [12.70371e-6, 7.54e-9, -1.0e-11]
T_ref: 273.0

5
examples/config/phase/mechanical/eigen/thermalexpansion_Cu.yaml Normal file
View File

@ -0,0 +1,5 @@
type: thermalexpansion
references:
- en.wikipedia.org/wiki/Thermal_expansion
A_11: [17e-6]
T_ref: 293.15

5
examples/config/phase/mechanical/eigen/thermalexpansion_Fe.yaml Normal file
View File

@ -0,0 +1,5 @@
type: thermalexpansion
references:
- en.wikipedia.org/wiki/Thermal_expansion
A_11: [11.8e-6]
T_ref: 293.15

5
examples/config/phase/mechanical/eigen/thermalexpansion_W.yaml Normal file
View File

@ -0,0 +1,5 @@
type: thermalexpansion
references:
- en.wikipedia.org/wiki/Thermal_expansion
A_11: [4.5e-6]
T_ref: 293.15

5
examples/config/phase/mechanical/eigen/thermalexpansion_X20Cr13.yaml Normal file
View File

@ -0,0 +1,5 @@
type: thermalexpansion
references:
- en.wikipedia.org/wiki/Thermal_expansion, fitted from image description
A_11: [11.365e-6, 5.0e-9]
T_ref: 273.0

6
examples/config/phase/mechanical/elastic/Hooke_Cu.yaml Normal file
View File

@ -0,0 +1,6 @@
type: Hooke
references:
- www.mit.edu/~6.777/matprops/copper.htm, fixed typo
C_11: 168.3e9
C_12: 122.1e9
C_44: 75.7e9

0
examples/config/phase/mechanical/elastic/Hooke_cpTi.yaml → examples/config/phase/mechanical/elastic/Hooke_Ti.yaml
View File

8
examples/config/phase/mechanical/elastic/Hooke_W.yaml Normal file
View File

@ -0,0 +1,8 @@
type: Hooke
references:
- D. Cereceda et al.,
International Journal of Plasticity, 78, 242-265, 2016,
10.1016/j.ijplas.2015.09.002
C_11: 523.e9
C_12: 202.e9
C_44: 161.e9

2
examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml
View File

@ -1,7 +1,7 @@
type: dislotwin
references:
- K. Sedighiani et al.,
International Journal of Plasticity, 134, 102779, 2020
International Journal of Plasticity, 134, 102779, 2020,
10.1016/j.ijplas.2020.102779
- K. Sedighiani et al.,
Mechanics of Materials, submitted

21
examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml
View File

@ -1,14 +1,17 @@
# parameters fitted by D. Ma to:
# On the mathematical description of the tensile stress-strain curves of polycrystalline face centered cubic metals
# International Journal of Plasticity, Volume 12, Issue 1, 1996, Pages 35-43
# DOI: 10.1016/S0749-6419(95)00043-7
type: phenopowerlaw
output: [xi_sl]
references:
- D. Ma et al.,
Acta Materialia, 103, 796-808, 2016,
10.1016/j.actamat.2015.11.016
- I. Kovács and G.Vörös,
International Journal of Plasticity, 12, 35-43, 1996,
10.1016/S0749-6419(95)00043-7
output: [xi_sl, gamma_sl]
N_sl: [12]
n_sl: 83
n_sl: 83.3
dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6
h_0_sl_sl: 75.0e6
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]
xi_0_sl: [26.25e6]
xi_inf_sl: [53.0e6]

4
examples/config/phase/thermal/Al.yaml
View File

@ -1,7 +1,5 @@
references:
- www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
- www.engineeringtoolbox.com/specific-heat-metals-d_152.html
c_p: 0.91e3
C_p: 910.0
K_11: 236.0
K_22: 236.0
K_33: 236.0

4
examples/config/phase/thermal/Au.yaml Normal file
View File

@ -0,0 +1,4 @@
references:
- de.wikipedia.org/wiki/Gold
C_p: 128.0
K_11: 320.0

4
examples/config/phase/thermal/Cu.yaml Normal file
View File

@ -0,0 +1,4 @@
references:
- www.mit.edu/~6.777/matprops/copper.htm
C_p: 385.0
K_11: 401.0

4
examples/config/phase/thermal/Steel-0.5C.yaml
View File

@ -1,7 +1,5 @@
references:
- www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
- www.engineeringtoolbox.com/specific-heat-metals-d_152.html
c_p: 0.49e3
C_p: 490.0
K_11: 54.0
K_22: 54.0
K_33: 54.0

4
examples/config/phase/thermal/W.yaml Normal file
View File

@ -0,0 +1,4 @@
references:
- www.mit.edu/~6.777/matprops/tungsten.htm
C_p: 132.51
K_11: 178.0

3
examples/config/phase/thermal/adiabatic.yaml
View File

@ -1,4 +1,3 @@
c_p: 1
C_p: 1
K_11: 0
K_22: 0
K_33: 0

3
examples/config/phase/thermal/fast-convection.yaml
View File

@ -1,4 +1,3 @@
c_p: 1
C_p: 1
K_11: 1e30
K_22: 1e30
K_33: 1e30

4
python/tests/reference/ConfigMaterial/material.yaml vendored
View File

@ -36,9 +36,9 @@ phase:
lattice: cF
mechanics:
output: [F, P, F_e, F_p, L_p]
elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
Steel:
lattice: cI
mechanics:
output: [F, P, F_e, F_p, L_p]
elasticity: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: hooke}
elasticity: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: Hooke}

4
python/tests/reference/Result/12grains6x7x8.material.yaml vendored
View File

@ -9,7 +9,7 @@ phase:
lattice: cF
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
plastic:
N_sl: [12]
a_sl: 2.25
@ -26,7 +26,7 @@ phase:
lattice: cI
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
plastic:
N_sl: [12]
a_sl: 2.25

6
python/tests/reference/Result/4grains2x4x3.material.yaml vendored
View File

@ -641,7 +641,7 @@ phase:
lattice: cF
mechanical:
output: [F, F_e, F_p, L_p]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
plastic:
N_sl: [12]
a_sl: 2.25
@ -658,7 +658,7 @@ phase:
lattice: cI
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
plastic:
N_sl: [12]
a_sl: 2.25
@ -675,4 +675,4 @@ phase:
lattice: cI
mechanical:
output: [F]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}

2
python/tests/reference/Result/6grains6x7x8_single_phase.material.yaml vendored
View File

@ -9,7 +9,7 @@ phase:
lattice: cF
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
plastic:
N_sl: [12]
a_sl: 2.25

7
src/DAMASK_interface.f90
View File

@ -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)', &

2
src/homogenization_mechanical_RGC.f90
View File

@ -89,7 +89,7 @@ module subroutine RGC_init(num_homogMech)
print'(/,a)', ' <<<+- homogenization:mechanical:RGC init -+>>>'
print'(a,i2)', ' # instances: ',count(homogenization_type == HOMOGENIZATION_RGC_ID)
print'(a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_RGC_ID)
flush(IO_STDOUT)
print*, 'D.D. Tjahjanto et al., International Journal of Material Forming 2(1):939–942, 2009'

2
src/homogenization_mechanical_isostrain.f90
View File

@ -19,7 +19,7 @@ module subroutine isostrain_init
print'(/,a)', ' <<<+- homogenization:mechanical:isostrain init -+>>>'
print'(a,i2)', ' # instances: ',count(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)
print'(a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)
flush(IO_STDOUT)
do ho = 1, size(homogenization_type)

2
src/homogenization_mechanical_pass.f90
View File

@ -19,7 +19,7 @@ module subroutine pass_init
print'(/,a)', ' <<<+- homogenization:mechanical:pass init -+>>>'
print'(a,i2)', ' # instances: ',count(homogenization_type == HOMOGENIZATION_NONE_ID)
print'(a,i0)', ' # homogenizations: ',count(homogenization_type == HOMOGENIZATION_NONE_ID)
flush(IO_STDOUT)
do ho = 1, size(homogenization_type)

180
src/lattice.f90
View File

@ -296,7 +296,6 @@ module lattice
integer, parameter :: &
BCT_NSLIP = sum(BCT_NSLIPSYSTEM) !< total # of slip systems for bct
real(pReal), dimension(3+3,BCT_NSLIP), parameter :: &
BCT_SYSTEMSLIP = reshape(real([&
! {100)<001] systems
@ -366,30 +365,13 @@ module lattice
1, 1, 1, 1,-2, 1 &
],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 orthorhombic primitive
integer, parameter :: &
ORT_NCLEAVAGE = sum(ORT_NCLEAVAGESYSTEM) !< total # of cleavage systems for orthorhombic primitive
real(pReal), dimension(3+3,ORT_NCLEAVAGE), parameter :: &
ORT_SYSTEMCLEAVAGE = reshape(real([&
0, 1, 0, 1, 0, 0, &
0, 0, 1, 0, 1, 0, &
1, 0, 0, 0, 0, 1 &
],pReal),shape(ORT_SYSTEMCLEAVAGE)) !< orthorhombic primitive cleavage systems
enum, bind(c); enumerator :: &
lattice_UNDEFINED_ID, &
lattice_ISO_ID, &
lattice_FCC_ID, &
lattice_BCC_ID, &
lattice_BCT_ID, &
lattice_HEX_ID, &
lattice_ORT_ID
lattice_BCT_ID
end enum
! SHOULD NOT BE PART OF LATTICE BEGIN
@ -414,12 +396,10 @@ module lattice
public :: &
lattice_init, &
lattice_ISO_ID, &
lattice_FCC_ID, &
lattice_BCC_ID, &
lattice_BCT_ID, &
lattice_HEX_ID, &
lattice_ORT_ID, &
lattice_BCT_ID, &
lattice_equivalent_nu, &
lattice_equivalent_mu, &
lattice_applyLatticeSymmetry33, &
@ -479,13 +459,11 @@ subroutine lattice_init
elasticity => mech%get('elastic')
lattice_C66(1,1,ph) = elasticity%get_asFloat('C_11')
lattice_C66(1,2,ph) = elasticity%get_asFloat('C_12')
lattice_C66(4,4,ph) = elasticity%get_asFloat('C_44')
lattice_C66(1,3,ph) = elasticity%get_asFloat('C_13',defaultVal=0.0_pReal)
lattice_C66(2,2,ph) = elasticity%get_asFloat('C_22',defaultVal=0.0_pReal)
lattice_C66(2,3,ph) = elasticity%get_asFloat('C_23',defaultVal=0.0_pReal)
lattice_C66(3,3,ph) = elasticity%get_asFloat('C_33',defaultVal=0.0_pReal)
lattice_C66(4,4,ph) = elasticity%get_asFloat('C_44',defaultVal=0.0_pReal)
lattice_C66(5,5,ph) = elasticity%get_asFloat('C_55',defaultVal=0.0_pReal)
lattice_C66(6,6,ph) = elasticity%get_asFloat('C_66',defaultVal=0.0_pReal)
select case(phase%get_asString('lattice'))
@ -497,10 +475,6 @@ subroutine lattice_init
lattice_structure(ph) = lattice_HEX_ID
case('tI')
lattice_structure(ph) = lattice_BCT_ID
case('oP')
lattice_structure(ph) = lattice_ORT_ID
case('aP')
lattice_structure(ph) = lattice_ISO_ID
case default
call IO_error(130,ext_msg='lattice_init: '//phase%get_asString('lattice'))
end select
@ -1564,9 +1538,6 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,structure,cOverA) result(Schmid
integer :: i
select case(structure)
case('oP')
NcleavageMax = ORT_NCLEAVAGESYSTEM
cleavageSystems = ORT_SYSTEMCLEAVAGE
case('cF')
NcleavageMax = FCC_NCLEAVAGESYSTEM
cleavageSystems = FCC_SYSTEMCLEAVAGE
@ -1692,32 +1663,25 @@ end function lattice_labels_slip
!--------------------------------------------------------------------------------------------------
!> @brief Return 3x3 tensor with symmetry according to given crystal structure
!--------------------------------------------------------------------------------------------------
function lattice_applyLatticeSymmetry33(T,structure) result(T_sym)
pure function lattice_applyLatticeSymmetry33(T,structure) result(T_sym)
real(pReal), dimension(3,3) :: T_sym
real(pReal), dimension(3,3), intent(in) :: T
character(len=*), intent(in) :: structure
integer :: k
T_sym = 0.0_pReal
select case(structure)
case('aP','cF','cI')
do k=1,3
T_sym(k,k) = T(1,1)
enddo
case('hP')
case('cF','cI')
T_sym(1,1) = T(1,1)
T_sym(2,2) = T(1,1)
T_sym(3,3) = T(1,1)
case('hP','tI')
T_sym(1,1) = T(1,1)
T_sym(2,2) = T(1,1)
T_sym(3,3) = T(3,3)
case('oP','tI')
T_sym(1,1) = T(1,1)
T_sym(2,2) = T(2,2)
T_sym(3,3) = T(3,3)
case default
call IO_error(137,ext_msg='lattice_applyLatticeSymmetry33: '//trim(structure))
end select
end function lattice_applyLatticeSymmetry33
@ -1727,77 +1691,45 @@ end function lattice_applyLatticeSymmetry33
!> @brief Return stiffness matrix in 6x6 notation with symmetry according to given crystal structure
!> @details J. A. Rayne and B. S. Chandrasekhar Phys. Rev. 120, 1658 Erratum Phys. Rev. 122, 1962
!--------------------------------------------------------------------------------------------------
function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
pure function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
real(pReal), dimension(6,6) :: C66_sym
real(pReal), dimension(6,6), intent(in) :: C66
character(len=*), intent(in) :: structure
integer :: j,k
integer :: i,j
C66_sym = 0.0_pReal
select case(structure)
case ('aP')
do k=1,3
do j=1,3
C66_sym(k,j) = C66(1,2)
enddo
C66_sym(k,k) = C66(1,1)
C66_sym(k+3,k+3) = 0.5_pReal*(C66(1,1)-C66(1,2))
enddo
case ('cF','cI')
do k=1,3
do j=1,3
C66_sym(k,j) = C66(1,2)
enddo
C66_sym(k,k) = C66(1,1)
C66_sym(k+3,k+3) = C66(4,4)
enddo
C66_sym(1,1) = C66(1,1); C66_sym(2,2) = C66(1,1); C66_sym(3,3) = C66(1,1)
C66_sym(1,2) = C66(1,2); C66_sym(1,3) = C66(1,2); C66_sym(2,3) = C66(1,2)
C66_sym(4,4) = C66(4,4); C66_sym(5,5) = C66(4,4); C66_sym(6,6) = C66(4,4) ! isotropic C_44 = (C_11-C_12)/2
case ('hP')
C66_sym(1,1) = C66(1,1)
C66_sym(2,2) = C66(1,1)
C66_sym(1,1) = C66(1,1); C66_sym(2,2) = C66(1,1)
C66_sym(3,3) = C66(3,3)
C66_sym(1,2) = C66(1,2)
C66_sym(2,1) = C66(1,2)
C66_sym(1,3) = C66(1,3)
C66_sym(3,1) = C66(1,3)
C66_sym(2,3) = C66(1,3)
C66_sym(3,2) = C66(1,3)
C66_sym(4,4) = C66(4,4)
C66_sym(5,5) = C66(4,4)
C66_sym(1,3) = C66(1,3); C66_sym(2,3) = C66(1,3)
C66_sym(4,4) = C66(4,4); C66_sym(5,5) = C66(4,4)
C66_sym(6,6) = 0.5_pReal*(C66(1,1)-C66(1,2))
case ('oP')
C66_sym(1,1) = C66(1,1)
C66_sym(2,2) = C66(2,2)
C66_sym(3,3) = C66(3,3)
C66_sym(1,2) = C66(1,2)
C66_sym(2,1) = C66(1,2)
C66_sym(1,3) = C66(1,3)
C66_sym(3,1) = C66(1,3)
C66_sym(2,3) = C66(2,3)
C66_sym(3,2) = C66(2,3)
C66_sym(4,4) = C66(4,4)
C66_sym(5,5) = C66(5,5)
C66_sym(6,6) = C66(6,6)
case ('tI')
C66_sym(1,1) = C66(1,1)
C66_sym(2,2) = C66(1,1)
C66_sym(1,1) = C66(1,1); C66_sym(2,2) = C66(1,1)
C66_sym(3,3) = C66(3,3)
C66_sym(1,2) = C66(1,2)
C66_sym(2,1) = C66(1,2)
C66_sym(1,3) = C66(1,3)
C66_sym(3,1) = C66(1,3)
C66_sym(2,3) = C66(1,3)
C66_sym(3,2) = C66(1,3)
C66_sym(4,4) = C66(4,4)
C66_sym(5,5) = C66(4,4)
C66_sym(1,3) = C66(1,3); C66_sym(2,3) = C66(1,3)
C66_sym(4,4) = C66(4,4); C66_sym(5,5) = C66(4,4)
C66_sym(6,6) = C66(6,6)
case default
call IO_error(137,ext_msg='applyLatticeSymmetryC66: '//trim(structure))
end select
do i = 1, 6
do j = i+1, 6
C66_sym(j,i) = C66_sym(i,j)
enddo
enddo
end function applyLatticeSymmetryC66
@ -2011,7 +1943,7 @@ function buildCoordinateSystem(active,potential,system,structure,cOverA)
select case(structure)
case ('cF','cI','aP','oP','tI')
case ('cF','cI','tI')
direction = system(1:3,p)
normal = system(4:6,p)
@ -2246,7 +2178,6 @@ function lattice_equivalent_nu(C,assumption) result(nu)
/ (S(1,1)+S(2,2)+S(3,3) +2.0_pReal*(S(1,2)+S(2,3)+S(1,3)))
else
error stop 'invalid assumption'
K = 0.0_pReal
endif
mu = lattice_equivalent_mu(C,assumption)
@ -2279,7 +2210,6 @@ function lattice_equivalent_mu(C,assumption) result(mu)
/ (4.0_pReal*(S(1,1)+S(2,2)+S(3,3)) -4.0_pReal*(S(1,2)+S(2,3)+S(1,3)) +3.0_pReal*(S(4,4)+S(5,5)+S(6,6)))
else
error stop 'invalid assumption'
mu = 0.0_pReal
endif
end function lattice_equivalent_mu
@ -2293,9 +2223,12 @@ subroutine selfTest
real(pReal), dimension(:,:,:), allocatable :: CoSy
real(pReal), dimension(:,:), allocatable :: system
real(pReal), dimension(6,6) :: C
real(pReal), dimension(6,6) :: C, C_cF, C_cI, C_hP, C_tI
real(pReal), dimension(3,3) :: T, T_cF, T_cI, T_hP, T_tI
real(pReal), dimension(2) :: r
real(pReal) :: lambda
integer :: i
call random_number(r)
@ -2303,11 +2236,52 @@ subroutine selfTest
CoSy = buildCoordinateSystem([1],[1],system,'cF',0.0_pReal)
if(any(dNeq(CoSy(1:3,1:3,1),math_I3))) error stop 'buildCoordinateSystem'
do i = 1, 10
call random_number(C)
C(1,1) = C(1,1) + 1.0_pReal
C = applyLatticeSymmetryC66(C,'aP')
if(dNeq(C(6,6),lattice_equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/voigt'
if(dNeq(C(6,6),lattice_equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/reuss'
C_cF = applyLatticeSymmetryC66(C,'cI')
C_cI = applyLatticeSymmetryC66(C,'cF')
C_hP = applyLatticeSymmetryC66(C,'hP')
C_tI = applyLatticeSymmetryC66(C,'tI')
if (any(dNeq(C_cI,transpose(C_cF)))) error stop 'SymmetryC66/cI-cF'
if (any(dNeq(C_cF,transpose(C_cI)))) error stop 'SymmetryC66/cF-cI'
if (any(dNeq(C_hP,transpose(C_hP)))) error stop 'SymmetryC66/hP'
if (any(dNeq(C_tI,transpose(C_tI)))) error stop 'SymmetryC66/tI'
if (any(dNeq(C(1,1),[C_cF(1,1),C_cF(2,2),C_cF(3,3)]))) error stop 'SymmetryC_11-22-33/c'
if (any(dNeq(C(1,2),[C_cF(1,2),C_cF(1,3),C_cF(2,3)]))) error stop 'SymmetryC_12-13-23/c'
if (any(dNeq(C(4,4),[C_cF(4,4),C_cF(5,5),C_cF(6,6)]))) error stop 'SymmetryC_44-55-66/c'
if (any(dNeq(C(1,1),[C_hP(1,1),C_hP(2,2)]))) error stop 'SymmetryC_11-22/hP'
if (any(dNeq(C(1,3),[C_hP(1,3),C_hP(2,3)]))) error stop 'SymmetryC_13-23/hP'
if (any(dNeq(C(4,4),[C_hP(4,4),C_hP(5,5)]))) error stop 'SymmetryC_44-55/hP'
if (any(dNeq(C(1,1),[C_tI(1,1),C_tI(2,2)]))) error stop 'SymmetryC_11-22/tI'
if (any(dNeq(C(1,3),[C_tI(1,3),C_tI(2,3)]))) error stop 'SymmetryC_13-23/tI'
if (any(dNeq(C(4,4),[C_tI(4,4),C_tI(5,5)]))) error stop 'SymmetryC_44-55/tI'
call random_number(T)
T_cF = lattice_applyLatticeSymmetry33(T,'cI')
T_cI = lattice_applyLatticeSymmetry33(T,'cF')
T_hP = lattice_applyLatticeSymmetry33(T,'hP')
T_tI = lattice_applyLatticeSymmetry33(T,'tI')
if (any(dNeq0(T_cF) .and. math_I3<1.0_pReal)) error stop 'Symmetry33/c'
if (any(dNeq0(T_hP) .and. math_I3<1.0_pReal)) error stop 'Symmetry33/hP'
if (any(dNeq0(T_tI) .and. math_I3<1.0_pReal)) error stop 'Symmetry33/tI'
if (any(dNeq(T(1,1),[T_cI(1,1),T_cI(2,2),T_cI(3,3)]))) error stop 'Symmetry33_11-22-33/c'
if (any(dNeq(T(1,1),[T_hP(1,1),T_hP(2,2)]))) error stop 'Symmetry33_11-22/hP'
if (any(dNeq(T(1,1),[T_tI(1,1),T_tI(2,2)]))) error stop 'Symmetry33_11-22/tI'
enddo
call random_number(C)
C(1,1) = C(1,1) + C(1,2) + 0.1_pReal
C(4,4) = 0.5_pReal * (C(1,1) - C(1,2))
C = applyLatticeSymmetryC66(C,'cI')
if(dNeq(C(4,4),lattice_equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/voigt'
if(dNeq(C(4,4),lattice_equivalent_mu(C,'reuss'),1.0e-12_pReal)) error stop 'equivalent_mu/reuss'
lambda = C(1,2)
if(dNeq(lambda*0.5_pReal/(lambda+lattice_equivalent_mu(C,'voigt')), &

1
src/phase_damage.f90
View File

@ -121,7 +121,6 @@ module subroutine damage_init
source => sources%get(1)
param(ph)%mu = source%get_asFloat('M',defaultVal=0.0_pReal)
param(ph)%K(1,1) = source%get_asFloat('D_11',defaultVal=0.0_pReal)
param(ph)%K(2,2) = source%get_asFloat('D_22',defaultVal=0.0_pReal)
param(ph)%K(3,3) = source%get_asFloat('D_33',defaultVal=0.0_pReal)
param(ph)%K = lattice_applyLatticeSymmetry33(param(ph)%K,phase%get_asString('lattice'))
endif

8
src/phase_mechanical.f90
View File

@ -935,18 +935,14 @@ subroutine crystallite_results(group,ph)
'second Piola-Kirchhoff stress','Pa')
case('O')
select case(lattice_structure(ph))
case(lattice_ISO_ID)
structureLabel = 'aP'
case(lattice_FCC_ID)
structureLabel = 'cF'
case(lattice_BCC_ID)
structureLabel = 'cI'
case(lattice_BCT_ID)
structureLabel = 'tI'
case(lattice_HEX_ID)
structureLabel = 'hP'
case(lattice_ORT_ID)
structureLabel = 'oP'
case(lattice_BCT_ID)
structureLabel = 'tI'
end select
selected_rotations = select_rotations(phase_orientation(ph)%data)
call results_writeDataset(group//'/mechanical',selected_rotations,output_constituent(ph)%label(ou),&

12
src/phase_mechanical_eigen_thermalexpansion.f90
View File

@ -33,14 +33,15 @@ module function thermalexpansion_init(kinematics_length) result(myKinematics)
class(tNode), pointer :: &
phases, &
phase, &
mech, &
kinematics, &
kinematic_type
print'(/,a)', ' <<<+- phase:mechanical:eigen:thermalexpansion init -+>>>'
myKinematics = kinematics_active('thermal_expansion',kinematics_length)
myKinematics = kinematics_active('thermalexpansion',kinematics_length)
Ninstances = count(myKinematics)
print'(a,i2)', ' # instances: ',Ninstances; flush(IO_STDOUT)
print'(a,i2)', ' # phases: ',Ninstances; flush(IO_STDOUT)
if(Ninstances == 0) return
phases => config_material%get('phase')
@ -51,7 +52,8 @@ module function thermalexpansion_init(kinematics_length) result(myKinematics)
if(any(myKinematics(:,p))) kinematics_thermal_expansion_instance(p) = count(myKinematics(:,1:p))
phase => phases%get(p)
if(count(myKinematics(:,p)) == 0) cycle
kinematics => phase%get('kinematics')
mech => phase%get('mechanical')
kinematics => mech%get('eigen')
do k = 1, kinematics%length
if(myKinematics(k,p)) then
associate(prm => param(kinematics_thermal_expansion_instance(p)))
@ -62,15 +64,12 @@ module function thermalexpansion_init(kinematics_length) result(myKinematics)
! read up to three parameters (constant, linear, quadratic with T)
temp = kinematic_type%get_as1dFloat('A_11')
prm%A(1,1,1:size(temp)) = temp
temp = kinematic_type%get_as1dFloat('A_22',defaultVal=[(0.0_pReal, i=1,size(temp))],requiredSize=size(temp))
prm%A(2,2,1:size(temp)) = temp
temp = kinematic_type%get_as1dFloat('A_33',defaultVal=[(0.0_pReal, i=1,size(temp))],requiredSize=size(temp))
prm%A(3,3,1:size(temp)) = temp
do i=1, size(prm%A,3)
prm%A(1:3,1:3,i) = lattice_applyLatticeSymmetry33(prm%A(1:3,1:3,i),&
phase%get_asString('lattice'))
enddo
end associate
endif
enddo
@ -93,6 +92,7 @@ module subroutine thermalexpansion_LiAndItsTangent(Li, dLi_dTstar, ph,me)
real(pReal) :: T, dot_T
T = thermal_T(ph,me)
dot_T = thermal_dot_T(ph,me)

40
src/phase_mechanical_elastic.f90
View File

@ -1,12 +1,11 @@
submodule(phase:mechanical) elastic
enum, bind(c); enumerator :: &
ELASTICITY_UNDEFINED_ID, &
ELASTICITY_HOOKE_ID
end enum
type :: tParameters
real(pReal), dimension(6,6) :: &
C66 !< Elastic constants in Voig notation
end type tParameters
integer(kind(ELASTICITY_UNDEFINED_ID)), dimension(:), allocatable :: &
phase_elasticity !< elasticity of each phase
type(tParameters), allocatable, dimension(:) :: param
contains
@ -22,20 +21,37 @@ module subroutine elastic_init(phases)
phase, &
mech, &
elastic
character(len=:), allocatable :: struct
print'(/,a)', ' <<<+- phase:mechanical:elastic init -+>>>'
print'(/,a)', ' <<<+- phase:mechanical:elastic:Hooke init -+>>>'
allocate(phase_elasticity(phases%length), source = ELASTICITY_undefined_ID)
print'(a,i0)', ' # phases: ',phases%length; flush(IO_STDOUT)
allocate(param(phases%length))
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'))
if (elastic%get_asString('type') /= 'Hooke') call IO_error(200,ext_msg=elastic%get_asString('type'))
associate(prm => param(ph))
struct = phase%get_asString('lattice')
if (struct /= 'cI' .and. struct /= 'cF' .and. struct /= 'hP' .and. struct /= 'tI') &
call IO_error(137,ext_msg=trim(struct))
prm%C66(1,1) = elastic%get_asFloat('C_11')
prm%C66(1,2) = elastic%get_asFloat('C_12')
prm%C66(4,4) = elastic%get_asFloat('C_44')
if (struct == 'hP' .or. struct == 'tI') then
prm%C66(1,3) = elastic%get_asFloat('C_13')
prm%C66(3,3) = elastic%get_asFloat('C_33')
endif
if (struct == 'tI') prm%C66(6,6) = elastic%get_asFloat('C_66')
end associate
enddo
end subroutine elastic_init
@ -63,9 +79,9 @@ module subroutine phase_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
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)

8
src/phase_thermal.f90
View File

@ -100,11 +100,9 @@ module subroutine thermal_init(phases)
allocate(current(ph)%dot_T(Nmembers),source=0.0_pReal)
phase => phases%get(ph)
thermal => phase%get('thermal',defaultVal=emptyDict)
param(ph)%C_p = thermal%get_asFloat('c_p',defaultVal=0.0_pReal)
if (param(ph)%C_p <= 0) param(ph)%C_p = thermal%get_asFloat('C_p',defaultVal=0.0_pReal)
param(ph)%K(1,1) = thermal%get_asFloat('K_11',defaultVal=0.0_pReal)
param(ph)%K(2,2) = thermal%get_asFloat('K_22',defaultVal=0.0_pReal)
param(ph)%K(3,3) = thermal%get_asFloat('K_33',defaultVal=0.0_pReal)
param(ph)%C_p = thermal%get_asFloat('C_p',defaultVal=0.0_pReal)
param(ph)%K(1,1) = thermal%get_asFloat('K_11',defaultVal=0.0_pReal) ! ToDo: make mandatory?
param(ph)%K(3,3) = thermal%get_asFloat('K_33',defaultVal=0.0_pReal) ! ToDo: depends on symmtery
param(ph)%K = lattice_applyLatticeSymmetry33(param(ph)%K,phase%get_asString('lattice'))
sources => thermal%get('source',defaultVal=emptyList)

2
src/rotations.f90
View File

@ -638,7 +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)