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DAMASK_EICMD
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Merge branch 'development' of magit1.mpie.de:damask/DAMASK into development

This commit is contained in:
Philip Eisenlohr 2018-08-17 14:59:00 -04:00
parent 66e68151ea 2ea894dbbe
commit 62d2806fe1
7 changed files with 184 additions and 359 deletions
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2
VERSION
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@ -1 +1 @@
v2.0.2-357-g3fbc537b v2.0.2-374-g3e4f6598

2
lib/damask/__init__.py
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@ -6,6 +6,8 @@ import os
with open(os.path.join(os.path.dirname(__file__),'../../VERSION')) as f: with open(os.path.join(os.path.dirname(__file__),'../../VERSION')) as f:
version = f.readline()[:-1] version = f.readline()[:-1]
name = 'damask'
from .environment import Environment # noqa from .environment import Environment # noqa
from .asciitable import ASCIItable # noqa from .asciitable import ASCIItable # noqa

8
src/crystallite.f90
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@ -494,7 +494,6 @@ subroutine crystallite_stressAndItsTangent(updateJaco)
subStepMinCryst, & subStepMinCryst, &
subStepSizeCryst, & subStepSizeCryst, &
stepIncreaseCryst, & stepIncreaseCryst, &
nCryst, &
numerics_integrator, & numerics_integrator, &
numerics_integrationMode, & numerics_integrationMode, &
numerics_timeSyncing numerics_timeSyncing
@ -1215,8 +1214,6 @@ end subroutine crystallite_stressAndItsTangent
subroutine crystallite_integrateStateRK4() subroutine crystallite_integrateStateRK4()
use, intrinsic :: & use, intrinsic :: &
IEEE_arithmetic IEEE_arithmetic
use numerics, only: &
numerics_integrationMode
use debug, only: & use debug, only: &
#ifdef DEBUG #ifdef DEBUG
debug_e, & debug_e, &
@ -1517,8 +1514,7 @@ subroutine crystallite_integrateStateRKCK45()
debug_levelExtensive, & debug_levelExtensive, &
debug_levelSelective debug_levelSelective
use numerics, only: & use numerics, only: &
rTol_crystalliteState, & rTol_crystalliteState
numerics_integrationMode
use FEsolving, only: & use FEsolving, only: &
FEsolving_execElem, & FEsolving_execElem, &
FEsolving_execIP FEsolving_execIP
@ -2581,7 +2577,6 @@ subroutine crystallite_integrateStateFPI()
debug_levelSelective debug_levelSelective
use numerics, only: & use numerics, only: &
nState, & nState, &
numerics_integrationMode, &
rTol_crystalliteState rTol_crystalliteState
use FEsolving, only: & use FEsolving, only: &
FEsolving_execElem, & FEsolving_execElem, &
@ -3156,7 +3151,6 @@ logical function crystallite_integrateStress(&
aTol_crystalliteStress, & aTol_crystalliteStress, &
rTol_crystalliteStress, & rTol_crystalliteStress, &
iJacoLpresiduum, & iJacoLpresiduum, &
numerics_integrationMode, &
subStepSizeLp, & subStepSizeLp, &
subStepSizeLi subStepSizeLi
use debug, only: debug_level, & use debug, only: debug_level, &

1
src/debug.f90
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@ -285,7 +285,6 @@ subroutine debug_info
implicit none implicit none
!$OMP CRITICAL (write2out) !$OMP CRITICAL (write2out)
debugOutputCPFEM: if (iand(debug_level(debug_CPFEM),debug_LEVELBASIC) /= 0 & debugOutputCPFEM: if (iand(debug_level(debug_CPFEM),debug_LEVELBASIC) /= 0 &
.and. any(debug_stressMinLocation /= 0_pInt) & .and. any(debug_stressMinLocation /= 0_pInt) &
.and. any(debug_stressMaxLocation /= 0_pInt) ) then .and. any(debug_stressMaxLocation /= 0_pInt) ) then

1
src/homogenization.f90
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@ -494,7 +494,6 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt)
subStepMinHomog, & subStepMinHomog, &
subStepSizeHomog, & subStepSizeHomog, &
stepIncreaseHomog, & stepIncreaseHomog, &
nHomog, &
nMPstate nMPstate
use math, only: & use math, only: &
math_transpose33 math_transpose33

524
src/lattice.f90
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@ -16,7 +16,7 @@ module lattice
integer(pInt), parameter, public :: & integer(pInt), parameter, public :: &
LATTICE_maxNslipFamily = 13_pInt, & !< max # of slip system families over lattice structures LATTICE_maxNslipFamily = 13_pInt, & !< max # of slip system families over lattice structures
LATTICE_maxNtwinFamily = 4_pInt, & !< max # of twin system families over lattice structures LATTICE_maxNtwinFamily = 4_pInt, & !< max # of twin system families over lattice structures
LATTICE_maxNtransFamily = 2_pInt, & !< max # of transformation system families over lattice structures LATTICE_maxNtransFamily = 1_pInt, & !< max # of transformation system families over lattice structures
LATTICE_maxNcleavageFamily = 3_pInt !< max # of transformation system families over lattice structures LATTICE_maxNcleavageFamily = 3_pInt !< max # of transformation system families over lattice structures
integer(pInt), allocatable, dimension(:,:), protected, public :: & integer(pInt), allocatable, dimension(:,:), protected, public :: &
@ -82,17 +82,17 @@ module lattice
LATTICE_fcc_NtwinSystem = int([12, 0, 0, 0],pInt) !< # of twin systems per family for fcc LATTICE_fcc_NtwinSystem = int([12, 0, 0, 0],pInt) !< # of twin systems per family for fcc
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_fcc_NtransSystem = int([12, 0],pInt) !< # of transformation systems per family for fcc LATTICE_fcc_NtransSystem = int([12],pInt) !< # of transformation systems per family for fcc
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_fcc_NcleavageSystem = int([3, 4, 0],pInt) !< # of cleavage systems per family for fcc LATTICE_fcc_NcleavageSystem = int([3, 4, 0],pInt) !< # of cleavage systems per family for fcc
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_fcc_Nslip = 12_pInt, & !sum(lattice_fcc_NslipSystem), & !< total # of slip systems for fcc LATTICE_fcc_Nslip = sum(lattice_fcc_NslipSystem), & !< total # of slip systems for fcc
LATTICE_fcc_Ntwin = 12_pInt, & !sum(lattice_fcc_NtwinSystem), & !< total # of twin systems for fcc LATTICE_fcc_Ntwin = sum(lattice_fcc_NtwinSystem), & !< total # of twin systems for fcc
LATTICE_fcc_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for fcc LATTICE_fcc_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for fcc
LATTICE_fcc_Ntrans = 12_pInt, & !sum(lattice_fcc_NtransSystem), & !< total # of transformation systems for fcc LATTICE_fcc_Ntrans = sum(lattice_fcc_NtransSystem), & !< total # of transformation systems for fcc
LATTICE_fcc_Ncleavage = 7_pInt !sum(lattice_fcc_NcleavageSystem) !< total # of cleavage systems for fcc LATTICE_fcc_Ncleavage = sum(lattice_fcc_NcleavageSystem) !< total # of cleavage systems for fcc
real(pReal), dimension(3+3,LATTICE_fcc_Nslip), parameter, private :: & real(pReal), dimension(3+3,LATTICE_fcc_Nslip), parameter, private :: &
LATTICE_fcc_systemSlip = reshape(real([& LATTICE_fcc_systemSlip = reshape(real([&
@ -365,17 +365,17 @@ module lattice
LATTICE_bcc_NtwinSystem = int([ 12, 0, 0, 0], pInt) !< # of twin systems per family for bcc LATTICE_bcc_NtwinSystem = int([ 12, 0, 0, 0], pInt) !< # of twin systems per family for bcc
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_bcc_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for bcc LATTICE_bcc_NtransSystem = int([0],pInt) !< # of transformation systems per family for bcc
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_bcc_NcleavageSystem = int([3,6,0],pInt) !< # of cleavage systems per family for bcc LATTICE_bcc_NcleavageSystem = int([3, 6, 0],pInt) !< # of cleavage systems per family for bcc
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_bcc_Nslip = 24_pInt, & !sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc LATTICE_bcc_Nslip = sum(lattice_bcc_NslipSystem), & !< total # of slip systems for bcc
LATTICE_bcc_Ntwin = 12_pInt, & !sum(lattice_bcc_NtwinSystem), & !< total # of twin systems for bcc LATTICE_bcc_Ntwin = sum(lattice_bcc_NtwinSystem), & !< total # of twin systems for bcc
LATTICE_bcc_NnonSchmid = 6_pInt, & !< total # of non-Schmid contributions for bcc (A. Koester, A. Ma, A. Hartmaier 2012) LATTICE_bcc_NnonSchmid = 6_pInt, & !< total # of non-Schmid contributions for bcc (A. Koester, A. Ma, A. Hartmaier 2012)
LATTICE_bcc_Ntrans = 0_pInt, & !sum(lattice_bcc_NtransSystem), & !< total # of transformation systems for bcc LATTICE_bcc_Ntrans = sum(lattice_bcc_NtransSystem), & !< total # of transformation systems for bcc
LATTICE_bcc_Ncleavage = 9_pInt !sum(lattice_bcc_NcleavageSystem) !< total # of cleavage systems for bcc LATTICE_bcc_Ncleavage = sum(lattice_bcc_NcleavageSystem) !< total # of cleavage systems for bcc
real(pReal), dimension(3+3,LATTICE_bcc_Nslip), parameter, private :: & real(pReal), dimension(3+3,LATTICE_bcc_Nslip), parameter, private :: &
LATTICE_bcc_systemSlip = reshape(real([& LATTICE_bcc_systemSlip = reshape(real([&
@ -556,23 +556,23 @@ module lattice
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! hexagonal ! hexagonal
integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNslipFamily), parameter, public :: &
lattice_hex_NslipSystem = int([ 3, 3, 3, 6, 12, 6, 0, 0, 0, 0, 0, 0, 0],pInt) !< # of slip systems per family for hex lattice_hex_NslipSystem = int([ 3, 3, 3, 6, 12, 6, 0, 0, 0, 0, 0, 0, 0],pInt) !< # of slip systems per family for hex
integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtwinFamily), parameter, public :: &
lattice_hex_NtwinSystem = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex lattice_hex_NtwinSystem = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_hex_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for hex LATTICE_hex_NtransSystem = int([0],pInt) !< # of transformation systems per family for hex
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_hex_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for hex LATTICE_hex_NcleavageSystem = int([3, 0, 0],pInt) !< # of cleavage systems per family for hex
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_hex_Nslip = 33_pInt, & !sum(lattice_hex_NslipSystem), & !< total # of slip systems for hex LATTICE_hex_Nslip = sum(lattice_hex_NslipSystem), & !< total # of slip systems for hex
LATTICE_hex_Ntwin = 24_pInt, & !sum(lattice_hex_NtwinSystem), & !< total # of twin systems for hex LATTICE_hex_Ntwin = sum(lattice_hex_NtwinSystem), & !< total # of twin systems for hex
LATTICE_hex_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for hex LATTICE_hex_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for hex
LATTICE_hex_Ntrans = 0_pInt, & !sum(lattice_hex_NtransSystem), & !< total # of transformation systems for hex LATTICE_hex_Ntrans = sum(lattice_hex_NtransSystem), & !< total # of transformation systems for hex
LATTICE_hex_Ncleavage = 3_pInt !sum(lattice_hex_NcleavageSystem) !< total # of cleavage systems for hex LATTICE_hex_Ncleavage = sum(lattice_hex_NcleavageSystem) !< total # of cleavage systems for hex
real(pReal), dimension(4+4,LATTICE_hex_Nslip), parameter, private :: & real(pReal), dimension(4+4,LATTICE_hex_Nslip), parameter, private :: &
LATTICE_hex_systemSlip = reshape(real([& LATTICE_hex_systemSlip = reshape(real([&
@ -844,17 +844,17 @@ module lattice
LATTICE_bct_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for bct LATTICE_bct_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for bct
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_bct_NtransSystem = int([0,0],pInt) !< # of transformation systems per family for bct LATTICE_bct_NtransSystem = int([0],pInt) !< # of transformation systems per family for bct
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_bct_NcleavageSystem = int([0,0,0],pInt) !< # of cleavage systems per family for bct LATTICE_bct_NcleavageSystem = int([0, 0, 0],pInt) !< # of cleavage systems per family for bct
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_bct_Nslip = 52_pInt, & !sum(lattice_bct_NslipSystem), & !< total # of slip systems for bct LATTICE_bct_Nslip = sum(lattice_bct_NslipSystem), & !< total # of slip systems for bct
LATTICE_bct_Ntwin = 0_pInt, & !sum(lattice_bct_NtwinSystem), & !< total # of twin systems for bct LATTICE_bct_Ntwin = sum(lattice_bct_NtwinSystem), & !< total # of twin systems for bct
LATTICE_bct_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for bct LATTICE_bct_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for bct
LATTICE_bct_Ntrans = 0_pInt, & !sum(lattice_bct_NtransSystem), & !< total # of transformation systems for bct LATTICE_bct_Ntrans = sum(lattice_bct_NtransSystem), & !< total # of transformation systems for bct
LATTICE_bct_Ncleavage = 0_pInt !sum(lattice_bct_NcleavageSystem) !< total # of cleavage systems for bct LATTICE_bct_Ncleavage = sum(lattice_bct_NcleavageSystem) !< total # of cleavage systems for bct
real(pReal), dimension(3+3,LATTICE_bct_Nslip), parameter, private :: & real(pReal), dimension(3+3,LATTICE_bct_Nslip), parameter, private :: &
LATTICE_bct_systemSlip = reshape(real([& LATTICE_bct_systemSlip = reshape(real([&
@ -1004,17 +1004,17 @@ module lattice
LATTICE_iso_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for iso LATTICE_iso_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for iso
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_iso_NtransSystem = int([0, 0],pInt) !< # of transformation systems per family for iso LATTICE_iso_NtransSystem = int([0],pInt) !< # of transformation systems per family for iso
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_iso_NcleavageSystem = int([3,0,0],pInt) !< # of cleavage systems per family for iso LATTICE_iso_NcleavageSystem = int([3, 0, 0],pInt) !< # of cleavage systems per family for iso
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_iso_Nslip = 0_pInt, & !sum(lattice_iso_NslipSystem), & !< total # of slip systems for iso LATTICE_iso_Nslip = sum(lattice_iso_NslipSystem), & !< total # of slip systems for iso
LATTICE_iso_Ntwin = 0_pInt, & !sum(lattice_iso_NtwinSystem), & !< total # of twin systems for iso LATTICE_iso_Ntwin = sum(lattice_iso_NtwinSystem), & !< total # of twin systems for iso
LATTICE_iso_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for iso LATTICE_iso_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for iso
LATTICE_iso_Ntrans = 0_pInt, & !sum(lattice_iso_NtransSystem), & !< total # of transformation systems for iso LATTICE_iso_Ntrans = sum(lattice_iso_NtransSystem), & !< total # of transformation systems for iso
LATTICE_iso_Ncleavage = 3_pInt !sum(lattice_iso_NcleavageSystem) !< total # of cleavage systems for iso LATTICE_iso_Ncleavage = sum(lattice_iso_NcleavageSystem) !< total # of cleavage systems for iso
real(pReal), dimension(3+3,LATTICE_iso_Ncleavage), parameter, private :: & real(pReal), dimension(3+3,LATTICE_iso_Ncleavage), parameter, private :: &
LATTICE_iso_systemCleavage = reshape(real([& LATTICE_iso_systemCleavage = reshape(real([&
@ -1033,17 +1033,17 @@ module lattice
LATTICE_ortho_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for ortho LATTICE_ortho_NtwinSystem = int([0, 0, 0, 0], pInt) !< # of twin systems per family for ortho
integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNtransFamily), parameter, public :: &
LATTICE_ortho_NtransSystem = int([0, 0],pInt) !< # of transformation systems per family for ortho LATTICE_ortho_NtransSystem = int([0],pInt) !< # of transformation systems per family for ortho
integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: & integer(pInt), dimension(LATTICE_maxNcleavageFamily), parameter, public :: &
LATTICE_ortho_NcleavageSystem = int([1,1,1],pInt) !< # of cleavage systems per family for ortho LATTICE_ortho_NcleavageSystem = int([1, 1, 1],pInt) !< # of cleavage systems per family for ortho
integer(pInt), parameter, private :: & integer(pInt), parameter, private :: &
LATTICE_ortho_Nslip = 0_pInt, & !sum(lattice_ortho_NslipSystem), & !< total # of slip systems for ortho LATTICE_ortho_Nslip = sum(lattice_ortho_NslipSystem), & !< total # of slip systems for ortho
LATTICE_ortho_Ntwin = 0_pInt, & !sum(lattice_ortho_NtwinSystem), & !< total # of twin systems for ortho LATTICE_ortho_Ntwin = sum(lattice_ortho_NtwinSystem), & !< total # of twin systems for ortho
LATTICE_ortho_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for ortho LATTICE_ortho_NnonSchmid = 0_pInt, & !< total # of non-Schmid contributions for ortho
LATTICE_ortho_Ntrans = 0_pInt, & !sum(lattice_ortho_NtransSystem), & !< total # of transformation systems for ortho LATTICE_ortho_Ntrans = sum(lattice_ortho_NtransSystem), & !< total # of transformation systems for ortho
LATTICE_ortho_Ncleavage = 3_pInt !sum(lattice_ortho_NcleavageSystem) !< total # of cleavage systems for ortho LATTICE_ortho_Ncleavage = sum(lattice_ortho_NcleavageSystem) !< total # of cleavage systems for ortho
real(pReal), dimension(3+3,LATTICE_ortho_Ncleavage), parameter, private :: & real(pReal), dimension(3+3,LATTICE_ortho_Ncleavage), parameter, private :: &
LATTICE_ortho_systemCleavage = reshape(real([& LATTICE_ortho_systemCleavage = reshape(real([&
@ -1054,25 +1054,44 @@ module lattice
],pReal),[ 3_pInt + 3_pInt,LATTICE_ortho_Ncleavage]) ],pReal),[ 3_pInt + 3_pInt,LATTICE_ortho_Ncleavage])
integer(pInt), parameter, public :: & integer(pInt), parameter, public :: &
LATTICE_maxNslip = 52_pInt, & LATTICE_maxNslip = max(LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip, &
!LATTICE_maxNslip = maxval([LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip,\ LATTICE_bct_Nslip,LATTICE_iso_Nslip,LATTICE_ortho_Nslip), & !< max # of slip systems over lattice structures
! LATTICE_bct_Nslip,LATTICE_iso_Nslip,LATTICE_ortho_Nslip]), & !< max # of slip systems over lattice structures LATTICE_maxNtwin = max(LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin, &
LATTICE_maxNtwin = 24_pInt, & LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin), & !< max # of twin systems over lattice structures
!LATTICE_maxNtwin = maxval([LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin,\ LATTICE_maxNnonSchmid = max(LATTICE_fcc_NnonSchmid,LATTICE_bcc_NnonSchmid, &
! LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin]), & !< max # of twin systems over lattice structures LATTICE_hex_NnonSchmid,LATTICE_bct_NnonSchmid, &
LATTICE_maxNnonSchmid = 6_pInt, & LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid), & !< max # of non-Schmid contributions over lattice structures
!LATTICE_maxNtwin = maxval([LATTICE_fcc_NnonSchmid,LATTICE_bcc_NnonSchmid,\ LATTICE_maxNtrans = max(LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans, &
! LATTICE_hex_NnonSchmid,LATTICE_bct_NnonSchmid,\ LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans), & !< max # of transformation systems over lattice structures
! LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid]), & !< max # of non-Schmid contributions over lattice structures LATTICE_maxNcleavage = max(LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage, &
LATTICE_maxNtrans = 12_pInt, & LATTICE_hex_Ncleavage,LATTICE_bct_Ncleavage, &
!LATTICE_maxNtrans = maxval([LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans,\ LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage), & !< max # of cleavage systems over lattice structures
! LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans]),&!< max # of transformation systems over lattice structures #if defined(__GFORTRAN__)
LATTICE_maxNcleavage = 9_pInt, & ! only supported in gcc 8
!LATTICE_maxNcleavage = maxval([LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage,\ LATTICE_maxNinteraction = 182_pInt
! LATTICE_hex_Ncleavage,LATTICE_bct_Ncleavage,\ #else
! LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage]) !< max # of cleavage systems over lattice structures LATTICE_maxNinteraction = max(&
LATTICE_maxNinteraction = 182_pInt !< max # of interaction types (in hardening matrix part) maxval(lattice_fcc_interactionSlipSlip), &
maxval(lattice_bcc_interactionSlipSlip), &
maxval(lattice_hex_interactionSlipSlip), &
maxval(lattice_bct_interactionSlipSlip), &
!
maxval(lattice_fcc_interactionSlipTwin), &
maxval(lattice_bcc_interactionSlipTwin), &
maxval(lattice_hex_interactionSlipTwin), &
!maxval(lattice_bct_interactionSlipTwin), &
!
maxval(lattice_fcc_interactionTwinSlip), &
maxval(lattice_bcc_interactionTwinSlip), &
maxval(lattice_hex_interactionTwinSlip), &
!maxval(lattice_bct_interactionTwinSlip), &
!
maxval(lattice_fcc_interactionTwinTwin), &
maxval(lattice_bcc_interactionTwinTwin), &
maxval(lattice_hex_interactionTwinTwin) &
!maxval(lattice_bct_interactionTwinTwin)))
) !< max # of interaction types (in hardening matrix part)
#endif
real(pReal), dimension(:,:,:), allocatable, public, protected :: & real(pReal), dimension(:,:,:), allocatable, public, protected :: &
lattice_C66, lattice_trans_C66 lattice_C66, lattice_trans_C66
real(pReal), dimension(:,:,:,:,:), allocatable, public, protected :: & real(pReal), dimension(:,:,:,:,:), allocatable, public, protected :: &
@ -1250,38 +1269,19 @@ subroutine lattice_init
compiler_options compiler_options
#endif #endif
use IO, only: & use IO, only: &
IO_open_file,&
IO_open_jobFile_stat, &
IO_countSections, &
IO_error, & IO_error, &
IO_timeStamp, & IO_timeStamp
IO_EOF, &
IO_read, &
IO_lc, &
IO_getTag, &
IO_isBlank, &
IO_stringPos, &
IO_stringValue, &
IO_floatValue
use config, only: & use config, only: &
material_configfile, & config_phase
material_localFileExt, &
material_partPhase
use debug, only: &
debug_level, &
debug_lattice, &
debug_levelBasic
implicit none implicit none
integer(pInt), parameter :: FILEUNIT = 200_pInt
integer(pInt) :: Nphases integer(pInt) :: Nphases
character(len=65536) :: & character(len=65536) :: &
tag = '', & tag = ''
line = '' integer(pInt) :: section = 0_pInt,i,p
integer(pInt), allocatable, dimension(:) :: chunkPos
integer(pInt) :: section = 0_pInt,i
real(pReal), dimension(:), allocatable :: & real(pReal), dimension(:), allocatable :: &
CoverA, & !!!!!!< c/a ratio for low symmetry type lattice temp, &
CoverA, & !< c/a ratio for low symmetry type lattice
CoverA_trans, & !< c/a ratio for transformed hex type lattice CoverA_trans, & !< c/a ratio for transformed hex type lattice
a_fcc, & !< lattice parameter a for fcc austenite a_fcc, & !< lattice parameter a for fcc austenite
a_bcc !< lattice paramater a for bcc martensite a_bcc !< lattice paramater a for bcc martensite
@ -1290,90 +1290,7 @@ subroutine lattice_init
write(6,'(a15,a)') ' Current time: ',IO_timeStamp() write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
#include "compilation_info.f90" #include "compilation_info.f90"
!-------------------------------------------------------------------------------------------------- Nphases = size(config_phase)
! consistency checks (required since ifort 15.0 does not support sum/maxval in parameter definition)
if (LATTICE_maxNslip /= maxval([LATTICE_fcc_Nslip,LATTICE_bcc_Nslip,LATTICE_hex_Nslip,LATTICE_bct_Nslip])) &
call IO_error(0_pInt,ext_msg = 'LATTICE_maxNslip')
if (LATTICE_maxNtwin /= maxval([LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin])) &
call IO_error(0_pInt,ext_msg = 'LATTICE_maxNtwin')
if (LATTICE_maxNtrans /= maxval([LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans])) &
call IO_error(0_pInt,ext_msg = 'LATTICE_maxNtrans')
if (LATTICE_maxNnonSchmid /= maxval([lattice_fcc_NnonSchmid,lattice_bcc_NnonSchmid,&
lattice_hex_NnonSchmid])) call IO_error(0_pInt,ext_msg = 'LATTICE_maxNnonSchmid')
if (LATTICE_fcc_Nslip /= sum(lattice_fcc_NslipSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_fcc_Nslip')
if (LATTICE_bcc_Nslip /= sum(lattice_bcc_NslipSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_bcc_Nslip')
if (LATTICE_hex_Nslip /= sum(lattice_hex_NslipSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_hex_Nslip')
if (LATTICE_bct_Nslip /= sum(lattice_bct_NslipSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_bct_Nslip')
if (LATTICE_fcc_Ntwin /= sum(lattice_fcc_NtwinSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_fcc_Ntwin')
if (LATTICE_bcc_Ntwin /= sum(lattice_bcc_NtwinSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_bcc_Ntwin')
if (LATTICE_hex_Ntwin /= sum(lattice_hex_NtwinSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_hex_Ntwin')
if (LATTICE_bct_Ntwin /= sum(lattice_bct_NtwinSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_bct_Ntwin')
if (LATTICE_fcc_Ntrans /= sum(lattice_fcc_NtransSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_fcc_Ntrans')
if (LATTICE_bcc_Ntrans /= sum(lattice_bcc_NtransSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_bcc_Ntrans')
if (LATTICE_hex_Ntrans /= sum(lattice_hex_NtransSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_hex_Ntrans')
if (LATTICE_bct_Ntrans /= sum(lattice_bct_NtransSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_bct_Ntrans')
if (LATTICE_fcc_Ncleavage /= sum(lattice_fcc_NcleavageSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_fcc_Ncleavage')
if (LATTICE_bcc_Ncleavage /= sum(lattice_bcc_NcleavageSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_bcc_Ncleavage')
if (LATTICE_hex_Ncleavage /= sum(lattice_hex_NcleavageSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_hex_Ncleavage')
if (LATTICE_bct_Ncleavage /= sum(lattice_bct_NcleavageSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_bct_Ncleavage')
if (LATTICE_iso_Ncleavage /= sum(lattice_iso_NcleavageSystem)) &
call IO_error(0_pInt,ext_msg = 'LATTICE_iso_Ncleavage')
if (LATTICE_maxNinteraction /= max(&
maxval(lattice_fcc_interactionSlipSlip), &
maxval(lattice_bcc_interactionSlipSlip), &
maxval(lattice_hex_interactionSlipSlip), &
maxval(lattice_bct_interactionSlipSlip), &
!
maxval(lattice_fcc_interactionSlipTwin), &
maxval(lattice_bcc_interactionSlipTwin), &
maxval(lattice_hex_interactionSlipTwin), &
! maxval(lattice_bct_interactionSlipTwin), &
!
maxval(lattice_fcc_interactionTwinSlip), &
maxval(lattice_bcc_interactionTwinSlip), &
maxval(lattice_hex_interactionTwinSlip), &
! maxval(lattice_bct_interactionTwinSlip), &
!
maxval(lattice_fcc_interactionTwinTwin), &
maxval(lattice_bcc_interactionTwinTwin), &
maxval(lattice_hex_interactionTwinTwin))) &
! maxval(lattice_bct_interactionTwinTwin))) &
call IO_error(0_pInt,ext_msg = 'LATTICE_maxNinteraction')
!--------------------------------------------------------------------------------------------------
! read from material configuration file
if (.not. IO_open_jobFile_stat(FILEUNIT,material_localFileExt)) & ! no local material configuration present...
call IO_open_file(FILEUNIT,material_configFile) ! ... open material.config file
Nphases = IO_countSections(FILEUNIT,material_partPhase)
if(Nphases<1_pInt) &
call IO_error(160_pInt,Nphases, ext_msg='No phases found')
if (iand(debug_level(debug_lattice),debug_levelBasic) /= 0_pInt) then
write(6,'(a16,1x,i5)') ' # phases:',Nphases
endif
allocate(lattice_structure(Nphases),source = LATTICE_undefined_ID) allocate(lattice_structure(Nphases),source = LATTICE_undefined_ID)
allocate(trans_lattice_structure(Nphases),source = LATTICE_undefined_ID) allocate(trans_lattice_structure(Nphases),source = LATTICE_undefined_ID)
@ -1450,177 +1367,98 @@ subroutine lattice_init
allocate(a_fcc(Nphases),source=0.0_pReal) allocate(a_fcc(Nphases),source=0.0_pReal)
allocate(a_bcc(Nphases),source=0.0_pReal) allocate(a_bcc(Nphases),source=0.0_pReal)
rewind(fileUnit) do p = 1, size(config_phase)
line = '' ! to have it initialized tag = config_phase(p)%getString('lattice_structure')
section = 0_pInt ! - " - select case(trim(tag))
do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partPhase) ! wind forward to <Phase> case('iso','isotropic')
line = IO_read(fileUnit) lattice_structure(p) = LATTICE_iso_ID
enddo case('fcc')
lattice_structure(p) = LATTICE_fcc_ID
case('bcc')
lattice_structure(p) = LATTICE_bcc_ID
case('hex','hexagonal')
lattice_structure(p) = LATTICE_hex_ID
case('bct')
lattice_structure(p) = LATTICE_bct_ID
case('ort','orthorhombic')
lattice_structure(p) = LATTICE_ort_ID
end select
do while (trim(line) /= IO_EOF) ! read through sections of material part tag = 'undefined'
line = IO_read(fileUnit) tag = config_phase(p)%getString('trans_lattice_structure',defaultVal=tag)
if (IO_isBlank(line)) cycle ! skip empty lines select case(trim(tag))
if (IO_getTag(line,'<','>') /= '') then ! stop at next part case('bcc')
line = IO_read(fileUnit, .true.) ! reset IO_read trans_lattice_structure(section) = LATTICE_bcc_ID
exit case('hex','hexagonal')
endif trans_lattice_structure(section) = LATTICE_hex_ID
if (IO_getTag(line,'[',']') /= '') then ! next section end select
section = section + 1_pInt
endif lattice_C66(1,1,p) = config_phase(p)%getFloat('c11',defaultVal=0.0_pReal)
if (section > 0_pInt) then lattice_C66(1,2,p) = config_phase(p)%getFloat('c12',defaultVal=0.0_pReal)
chunkPos = IO_stringPos(line) lattice_C66(1,3,p) = config_phase(p)%getFloat('c13',defaultVal=0.0_pReal)
tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key lattice_C66(2,3,p) = config_phase(p)%getFloat('c23',defaultVal=0.0_pReal)
select case(tag) lattice_C66(3,3,p) = config_phase(p)%getFloat('c33',defaultVal=0.0_pReal)
case ('lattice_structure') lattice_C66(4,4,p) = config_phase(p)%getFloat('c44',defaultVal=0.0_pReal)
select case(trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))) lattice_C66(5,5,p) = config_phase(p)%getFloat('c55',defaultVal=0.0_pReal)
case('iso','isotropic') lattice_C66(6,6,p) = config_phase(p)%getFloat('c66',defaultVal=0.0_pReal)
lattice_structure(section) = LATTICE_iso_ID
case('fcc') lattice_trans_C66(1,1,p) = config_phase(p)%getFloat('c11_trans',defaultVal=0.0_pReal)
lattice_structure(section) = LATTICE_fcc_ID lattice_trans_C66(1,2,p) = config_phase(p)%getFloat('c12_trans',defaultVal=0.0_pReal)
case('bcc') lattice_trans_C66(1,3,p) = config_phase(p)%getFloat('c13_trans',defaultVal=0.0_pReal)
lattice_structure(section) = LATTICE_bcc_ID lattice_trans_C66(2,2,p) = config_phase(p)%getFloat('c22_trans',defaultVal=0.0_pReal)
case('hex','hexagonal') lattice_trans_C66(2,3,p) = config_phase(p)%getFloat('c23_trans',defaultVal=0.0_pReal)
lattice_structure(section) = LATTICE_hex_ID lattice_trans_C66(3,3,p) = config_phase(p)%getFloat('c33_trans',defaultVal=0.0_pReal)
case('bct') lattice_trans_C66(4,4,p) = config_phase(p)%getFloat('c44_trans',defaultVal=0.0_pReal)
lattice_structure(section) = LATTICE_bct_ID lattice_trans_C66(5,5,p) = config_phase(p)%getFloat('c55_trans',defaultVal=0.0_pReal)
case('ort','orthorhombic') lattice_trans_C66(6,6,p) = config_phase(p)%getFloat('c66_trans',defaultVal=0.0_pReal)
lattice_structure(section) = LATTICE_ort_ID
case default CoverA(p) = config_phase(p)%getFloat('c/a',defaultVal=0.0_pReal)
call IO_error(130_pInt,ext_msg=trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))) CoverA_trans(p) = config_phase(p)%getFloat('c/a_trans',defaultVal=0.0_pReal)
end select a_fcc(p) = config_phase(p)%getFloat('a_fcc',defaultVal=0.0_pReal)
case('trans_lattice_structure') a_bcc(p) = config_phase(p)%getFloat('a_bcc',defaultVal=0.0_pReal)
select case(trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt))))
case('bcc') lattice_thermalConductivity33(1,1,p) = config_phase(p)%getFloat('thermal_conductivity11',defaultVal=0.0_pReal)
trans_lattice_structure(section) = LATTICE_bcc_ID lattice_thermalConductivity33(2,2,p) = config_phase(p)%getFloat('thermal_conductivity22',defaultVal=0.0_pReal)
case('hex','hexagonal','hcp') lattice_thermalConductivity33(3,3,p) = config_phase(p)%getFloat('thermal_conductivity33',defaultVal=0.0_pReal)
trans_lattice_structure(section) = LATTICE_hex_ID
end select temp = config_phase(p)%getFloats('thermal_expansion11',defaultVal=[0.0_pReal]) ! read up to three parameters (constant, linear, quadratic with T)
case ('c11') lattice_thermalExpansion33(1,1,1:size(temp),p) = temp
lattice_C66(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) temp = config_phase(p)%getFloats('thermal_expansion22',defaultVal=[0.0_pReal]) ! read up to three parameters (constant, linear, quadratic with T)
case ('c12') lattice_thermalExpansion33(2,2,1:size(temp),p) = temp
lattice_C66(1,2,section) = IO_floatValue(line,chunkPos,2_pInt) temp = config_phase(p)%getFloats('thermal_expansion33',defaultVal=[0.0_pReal]) ! read up to three parameters (constant, linear, quadratic with T)
case ('c13') lattice_thermalExpansion33(3,3,1:size(temp),p) = temp
lattice_C66(1,3,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('c22') lattice_specificHeat(p) = config_phase(p)%getFloat( 'specific_heat',defaultVal=0.0_pReal)
lattice_C66(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_vacancyFormationEnergy(p) = config_phase(p)%getFloat( 'vacancyformationenergy',defaultVal=0.0_pReal)
case ('c23') lattice_vacancySurfaceEnergy(p) = config_phase(p)%getFloat( 'vacancyvolume',defaultVal=0.0_pReal)
lattice_C66(2,3,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_vacancyVol(p) = config_phase(p)%getFloat( 'vacancysurfaceenergy',defaultVal=0.0_pReal)
case ('c33') lattice_hydrogenFormationEnergy(p) = config_phase(p)%getFloat( 'hydrogenformationenergy',defaultVal=0.0_pReal)
lattice_C66(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_hydrogenSurfaceEnergy(p) = config_phase(p)%getFloat( 'hydrogensurfaceenergy',defaultVal=0.0_pReal)
case ('c44') lattice_hydrogenVol(p) = config_phase(p)%getFloat( 'hydrogenvolume',defaultVal=0.0_pReal)
lattice_C66(4,4,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_massDensity(p) = config_phase(p)%getFloat( 'mass_density',defaultVal=0.0_pReal)
case ('c55') lattice_referenceTemperature(p) = config_phase(p)%getFloat( 'reference_temperature',defaultVal=0.0_pReal)
lattice_C66(5,5,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_DamageDiffusion33(1,1,p) = config_phase(p)%getFloat( 'damage_diffusion11',defaultVal=0.0_pReal)
case ('c66') lattice_DamageDiffusion33(2,2,p) = config_phase(p)%getFloat( 'damage_diffusion22',defaultVal=0.0_pReal)
lattice_C66(6,6,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_DamageDiffusion33(3,3,p) = config_phase(p)%getFloat( 'damage_diffusion33',defaultVal=0.0_pReal)
case ('c11_trans') lattice_DamageMobility(p) = config_phase(p)%getFloat( 'damage_mobility',defaultVal=0.0_pReal)
lattice_trans_C66(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_vacancyfluxDiffusion33(1,1,p) = config_phase(p)%getFloat( 'vacancyflux_diffusion11',defaultVal=0.0_pReal)
case ('c12_trans') lattice_vacancyfluxDiffusion33(2,2,p) = config_phase(p)%getFloat( 'vacancyflux_diffusion22',defaultVal=0.0_pReal)
lattice_trans_C66(1,2,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_vacancyfluxDiffusion33(3,3,p) = config_phase(p)%getFloat( 'vacancyflux_diffusion33',defaultVal=0.0_pReal)
case ('c13_trans') lattice_vacancyfluxMobility33(1,1,p) = config_phase(p)%getFloat( 'vacancyflux_mobility11',defaultVal=0.0_pReal)
lattice_trans_C66(1,3,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_vacancyfluxMobility33(2,2,p) = config_phase(p)%getFloat( 'vacancyflux_mobility22',defaultVal=0.0_pReal)
case ('c22_trans') lattice_vacancyfluxMobility33(3,3,p) = config_phase(p)%getFloat( 'vacancyflux_mobility33',defaultVal=0.0_pReal)
lattice_trans_C66(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_PorosityDiffusion33(1,1,p) = config_phase(p)%getFloat( 'porosity_diffusion11',defaultVal=0.0_pReal)
case ('c23_trans') lattice_PorosityDiffusion33(2,2,p) = config_phase(p)%getFloat( 'porosity_diffusion22',defaultVal=0.0_pReal)
lattice_trans_C66(2,3,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_PorosityDiffusion33(3,3,p) = config_phase(p)%getFloat( 'porosity_diffusion33',defaultVal=0.0_pReal)
case ('c33_trans') lattice_PorosityMobility(p) = config_phase(p)%getFloat( 'porosity_mobility',defaultVal=0.0_pReal)
lattice_trans_C66(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_hydrogenfluxDiffusion33(1,1,p) = config_phase(p)%getFloat( 'hydrogenflux_diffusion11',defaultVal=0.0_pReal)
case ('c44_trans') lattice_hydrogenfluxDiffusion33(2,2,p) = config_phase(p)%getFloat( 'hydrogenflux_diffusion22',defaultVal=0.0_pReal)
lattice_trans_C66(4,4,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_hydrogenfluxDiffusion33(3,3,p) = config_phase(p)%getFloat( 'hydrogenflux_diffusion33',defaultVal=0.0_pReal)
case ('c55_trans') lattice_hydrogenfluxMobility33(1,1,p) = config_phase(p)%getFloat( 'hydrogenflux_mobility11',defaultVal=0.0_pReal)
lattice_trans_C66(5,5,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_hydrogenfluxMobility33(2,2,p) = config_phase(p)%getFloat( 'hydrogenflux_mobility22',defaultVal=0.0_pReal)
case ('c66_trans') lattice_hydrogenfluxMobility33(3,3,p) = config_phase(p)%getFloat( 'hydrogenflux_mobility33',defaultVal=0.0_pReal)
lattice_trans_C66(6,6,section) = IO_floatValue(line,chunkPos,2_pInt) lattice_equilibriumVacancyConcentration(p) = config_phase(p)%getFloat( 'vacancy_eqcv',defaultVal=0.0_pReal)
case ('covera_ratio','c/a_ratio','c/a') lattice_equilibriumHydrogenConcentration(p) = config_phase(p)%getFloat( 'hydrogen_eqch',defaultVal=0.0_pReal)
CoverA(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('c/a_trans','c/a_martensite','c/a_mart')
CoverA_trans(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('a_fcc')
a_fcc(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('a_bcc')
a_bcc(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('thermal_conductivity11')
lattice_thermalConductivity33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('thermal_conductivity22')
lattice_thermalConductivity33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('thermal_conductivity33')
lattice_thermalConductivity33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('thermal_expansion11')
do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T)
lattice_thermalExpansion33(1,1,i-1_pInt,section) = IO_floatValue(line,chunkPos,i)
enddo
case ('thermal_expansion22')
do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T)
lattice_thermalExpansion33(2,2,i-1_pInt,section) = IO_floatValue(line,chunkPos,i)
enddo
case ('thermal_expansion33')
do i = 2_pInt, min(4,chunkPos(1)) ! read up to three parameters (constant, linear, quadratic with T)
lattice_thermalExpansion33(3,3,i-1_pInt,section) = IO_floatValue(line,chunkPos,i)
enddo
case ('specific_heat')
lattice_specificHeat(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('vacancyformationenergy')
lattice_vacancyFormationEnergy(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('vacancysurfaceenergy')
lattice_vacancySurfaceEnergy(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('vacancyvolume')
lattice_vacancyVol(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('hydrogenformationenergy')
lattice_hydrogenFormationEnergy(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('hydrogensurfaceenergy')
lattice_hydrogenSurfaceEnergy(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('hydrogenvolume')
lattice_hydrogenVol(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('mass_density')
lattice_massDensity(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('reference_temperature')
lattice_referenceTemperature(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('damage_diffusion11')
lattice_DamageDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('damage_diffusion22')
lattice_DamageDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('damage_diffusion33')
lattice_DamageDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('damage_mobility')
lattice_DamageMobility(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('vacancyflux_diffusion11')
lattice_vacancyfluxDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('vacancyflux_diffusion22')
lattice_vacancyfluxDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('vacancyflux_diffusion33')
lattice_vacancyfluxDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('vacancyflux_mobility11')
lattice_vacancyfluxMobility33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('vacancyflux_mobility22')
lattice_vacancyfluxMobility33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('vacancyflux_mobility33')
lattice_vacancyfluxMobility33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('porosity_diffusion11')
lattice_PorosityDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('porosity_diffusion22')
lattice_PorosityDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('porosity_diffusion33')
lattice_PorosityDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('porosity_mobility')
lattice_PorosityMobility(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('hydrogenflux_diffusion11')
lattice_hydrogenfluxDiffusion33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('hydrogenflux_diffusion22')
lattice_hydrogenfluxDiffusion33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('hydrogenflux_diffusion33')
lattice_hydrogenfluxDiffusion33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('hydrogenflux_mobility11')
lattice_hydrogenfluxMobility33(1,1,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('hydrogenflux_mobility22')
lattice_hydrogenfluxMobility33(2,2,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('hydrogenflux_mobility33')
lattice_hydrogenfluxMobility33(3,3,section) = IO_floatValue(line,chunkPos,2_pInt)
case ('vacancy_eqcv')
lattice_equilibriumVacancyConcentration(section) = IO_floatValue(line,chunkPos,2_pInt)
case ('hydrogen_eqch')
lattice_equilibriumHydrogenConcentration(section) = IO_floatValue(line,chunkPos,2_pInt)
end select
endif
enddo enddo
do i = 1_pInt,Nphases do i = 1_pInt,Nphases
@ -1631,8 +1469,6 @@ subroutine lattice_init
call lattice_initializeStructure(i, CoverA(i), CoverA_trans(i), a_fcc(i), a_bcc(i)) call lattice_initializeStructure(i, CoverA(i), CoverA_trans(i), a_fcc(i), a_bcc(i))
enddo enddo
deallocate(CoverA,CoverA_trans,a_fcc,a_bcc)
end subroutine lattice_init end subroutine lattice_init
@ -1790,16 +1626,16 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
myNtwin = lattice_fcc_Ntwin myNtwin = lattice_fcc_Ntwin
myNtrans = lattice_fcc_Ntrans myNtrans = lattice_fcc_Ntrans
myNcleavage = lattice_fcc_Ncleavage myNcleavage = lattice_fcc_Ncleavage
do i = 1_pInt,myNslip ! assign slip system vectors do i = 1_pInt,myNslip ! assign slip system vectors
sd(1:3,i) = lattice_fcc_systemSlip(1:3,i) sd(1:3,i) = lattice_fcc_systemSlip(1:3,i)
sn(1:3,i) = lattice_fcc_systemSlip(4:6,i) sn(1:3,i) = lattice_fcc_systemSlip(4:6,i)
enddo enddo
do i = 1_pInt,myNtwin ! assign twin system vectors and shears do i = 1_pInt,myNtwin ! assign twin system vectors and shears
td(1:3,i) = lattice_fcc_systemTwin(1:3,i) td(1:3,i) = lattice_fcc_systemTwin(1:3,i)
tn(1:3,i) = lattice_fcc_systemTwin(4:6,i) tn(1:3,i) = lattice_fcc_systemTwin(4:6,i)
ts(i) = lattice_fcc_shearTwin(i) ts(i) = lattice_fcc_shearTwin(i)
enddo enddo
do i = 1_pInt, myNcleavage ! assign cleavage system vectors do i = 1_pInt, myNcleavage ! assign cleavage system vectors
cd(1:3,i) = lattice_fcc_systemCleavage(1:3,i)/norm2(lattice_fcc_systemCleavage(1:3,i)) cd(1:3,i) = lattice_fcc_systemCleavage(1:3,i)/norm2(lattice_fcc_systemCleavage(1:3,i))
cn(1:3,i) = lattice_fcc_systemCleavage(4:6,i)/norm2(lattice_fcc_systemCleavage(4:6,i)) cn(1:3,i) = lattice_fcc_systemCleavage(4:6,i)/norm2(lattice_fcc_systemCleavage(4:6,i))
ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i)) ct(1:3,i) = math_crossproduct(cd(1:3,i),cn(1:3,i))
@ -1807,16 +1643,16 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc)
! Phase transformation ! Phase transformation
select case(trans_lattice_structure(myPhase)) select case(trans_lattice_structure(myPhase))
case (LATTICE_bcc_ID) ! fcc to bcc transformation case (LATTICE_bcc_ID) ! fcc to bcc transformation
do i = 1_pInt,myNtrans do i = 1_pInt,myNtrans
Rtr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_systemTrans(1:3,i), & ! Pitsch rotation Rtr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_systemTrans(1:3,i), & ! Pitsch rotation
lattice_fccTobcc_systemTrans(4,i)*INRAD) lattice_fccTobcc_systemTrans(4,i)*INRAD)
Btr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_bainRot(1:3,i), & ! Rotation of fcc to Bain coordinate system Btr(1:3,1:3,i) = math_axisAngleToR(lattice_fccTobcc_bainRot(1:3,i), & ! Rotation of fcc to Bain coordinate system
lattice_fccTobcc_bainRot(4,i)*INRAD) lattice_fccTobcc_bainRot(4,i)*INRAD)
xtr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(1:3,i),pReal) xtr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(1:3,i),pReal)
ytr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(4:6,i),pReal) ytr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(4:6,i),pReal)
ztr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(7:9,i),pReal) ztr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(7:9,i),pReal)
Utr(1:3,1:3,i) = 0.0_pReal ! Bain deformation Utr(1:3,1:3,i) = 0.0_pReal ! Bain deformation
if ((a_fcc > 0.0_pReal) .and. (a_bcc > 0.0_pReal)) then if ((a_fcc > 0.0_pReal) .and. (a_bcc > 0.0_pReal)) then
Utr(1:3,1:3,i) = (a_bcc/a_fcc)*math_tensorproduct33(xtr(1:3,i), xtr(1:3,i)) + & Utr(1:3,1:3,i) = (a_bcc/a_fcc)*math_tensorproduct33(xtr(1:3,i), xtr(1:3,i)) + &
sqrt(2.0_pReal)*(a_bcc/a_fcc)*math_tensorproduct33(ytr(1:3,i), ytr(1:3,i)) + & sqrt(2.0_pReal)*(a_bcc/a_fcc)*math_tensorproduct33(ytr(1:3,i), ytr(1:3,i)) + &

5
src/numerics.f90
View File

@ -16,7 +16,6 @@ module numerics
integer(pInt), protected, public :: & integer(pInt), protected, public :: &
iJacoStiffness = 1_pInt, & !< frequency of stiffness update iJacoStiffness = 1_pInt, & !< frequency of stiffness update
iJacoLpresiduum = 1_pInt, & !< frequency of Jacobian update of residuum in Lp iJacoLpresiduum = 1_pInt, & !< frequency of Jacobian update of residuum in Lp
nHomog = 20_pInt, & !< homogenization loop limit (only for debugging info, loop limit is determined by "subStepMinHomog")
nMPstate = 10_pInt, & !< materialpoint state loop limit nMPstate = 10_pInt, & !< materialpoint state loop limit
nCryst = 20_pInt, & !< crystallite loop limit (only for debugging info, loop limit is determined by "subStepMinCryst") nCryst = 20_pInt, & !< crystallite loop limit (only for debugging info, loop limit is determined by "subStepMinCryst")
nState = 10_pInt, & !< state loop limit nState = 10_pInt, & !< state loop limit
@ -284,8 +283,6 @@ subroutine numerics_init
pert_Fg = IO_floatValue(line,chunkPos,2_pInt) pert_Fg = IO_floatValue(line,chunkPos,2_pInt)
case ('pert_method') case ('pert_method')
pert_method = IO_intValue(line,chunkPos,2_pInt) pert_method = IO_intValue(line,chunkPos,2_pInt)
case ('nhomog')
nHomog = IO_intValue(line,chunkPos,2_pInt)
case ('nmpstate') case ('nmpstate')
nMPstate = IO_intValue(line,chunkPos,2_pInt) nMPstate = IO_intValue(line,chunkPos,2_pInt)
case ('ncryst') case ('ncryst')
@ -536,7 +533,6 @@ subroutine numerics_init
write(6,'(a24,1x,L8)') ' use ping pong scheme: ',usepingpong write(6,'(a24,1x,L8)') ' use ping pong scheme: ',usepingpong
write(6,'(a24,1x,es8.1,/)')' unitlength: ',numerics_unitlength write(6,'(a24,1x,es8.1,/)')' unitlength: ',numerics_unitlength
write(6,'(a24,1x,i8)') ' nHomog: ',nHomog
write(6,'(a24,1x,es8.1)') ' subStepMinHomog: ',subStepMinHomog write(6,'(a24,1x,es8.1)') ' subStepMinHomog: ',subStepMinHomog
write(6,'(a24,1x,es8.1)') ' subStepSizeHomog: ',subStepSizeHomog write(6,'(a24,1x,es8.1)') ' subStepSizeHomog: ',subStepSizeHomog
write(6,'(a24,1x,es8.1)') ' stepIncreaseHomog: ',stepIncreaseHomog write(6,'(a24,1x,es8.1)') ' stepIncreaseHomog: ',stepIncreaseHomog
@ -646,7 +642,6 @@ subroutine numerics_init
if (pert_Fg <= 0.0_pReal) call IO_error(301_pInt,ext_msg='pert_Fg') if (pert_Fg <= 0.0_pReal) call IO_error(301_pInt,ext_msg='pert_Fg')
if (pert_method <= 0_pInt .or. pert_method >= 4_pInt) & if (pert_method <= 0_pInt .or. pert_method >= 4_pInt) &
call IO_error(301_pInt,ext_msg='pert_method') call IO_error(301_pInt,ext_msg='pert_method')
if (nHomog < 1_pInt) call IO_error(301_pInt,ext_msg='nHomog')
if (nMPstate < 1_pInt) call IO_error(301_pInt,ext_msg='nMPstate') if (nMPstate < 1_pInt) call IO_error(301_pInt,ext_msg='nMPstate')
if (nCryst < 1_pInt) call IO_error(301_pInt,ext_msg='nCryst') if (nCryst < 1_pInt) call IO_error(301_pInt,ext_msg='nCryst')
if (nState < 1_pInt) call IO_error(301_pInt,ext_msg='nState') if (nState < 1_pInt) call IO_error(301_pInt,ext_msg='nState')