diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 0721f1374..114580f8d 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -418,6 +418,9 @@ createTar: script: - cd $(mktemp -d) - $DAMASKROOT/PRIVATE/releasing/deployMe.sh $CI_COMMIT_SHA + except: + - master + - release ################################################################################################### AbaqusStd: diff --git a/PRIVATE b/PRIVATE index 3d5f71743..737427a96 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 3d5f71743d97eadb4b7ec3d110fe86bf1d6d83d6 +Subproject commit 737427a967e098e1cc82f69f5447fd1a02ffa855 diff --git a/VERSION b/VERSION index 6ab575d5c..943cac93c 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-282-gc05337a2 +v2.0.2-374-g3e4f6598 diff --git a/examples/SpectralMethod/EshelbyInclusion/material.config b/examples/SpectralMethod/EshelbyInclusion/material.config index 83045938d..e002584b0 100644 --- a/examples/SpectralMethod/EshelbyInclusion/material.config +++ b/examples/SpectralMethod/EshelbyInclusion/material.config @@ -38,7 +38,7 @@ plasticity none [Ti matrix] lattice_structure hex -covera_ratio 1.587 +c/a 1.587 plasticity none {config/elastic_Ti.config} {config/thermal.config} @@ -65,7 +65,7 @@ plasticity none [Ti inclusion] lattice_structure hex -covera_ratio 1.587 +c/a 1.587 plasticity none {config/elastic_Ti.config} {config/thermal.config} diff --git a/lib/damask/__init__.py b/lib/damask/__init__.py index 379b23547..9809ce5b2 100644 --- a/lib/damask/__init__.py +++ b/lib/damask/__init__.py @@ -6,6 +6,8 @@ import os with open(os.path.join(os.path.dirname(__file__),'../../VERSION')) as f: version = f.readline()[:-1] +name = 'damask' + from .environment import Environment # noqa from .asciitable import ASCIItable # noqa diff --git a/src/crystallite.f90 b/src/crystallite.f90 index aea4fb993..0ee71b5de 100644 --- a/src/crystallite.f90 +++ b/src/crystallite.f90 @@ -494,7 +494,6 @@ subroutine crystallite_stressAndItsTangent(updateJaco) subStepMinCryst, & subStepSizeCryst, & stepIncreaseCryst, & - nCryst, & numerics_integrator, & numerics_integrationMode, & numerics_timeSyncing @@ -1215,8 +1214,6 @@ end subroutine crystallite_stressAndItsTangent subroutine crystallite_integrateStateRK4() use, intrinsic :: & IEEE_arithmetic - use numerics, only: & - numerics_integrationMode use debug, only: & #ifdef DEBUG debug_e, & @@ -1517,8 +1514,7 @@ subroutine crystallite_integrateStateRKCK45() debug_levelExtensive, & debug_levelSelective use numerics, only: & - rTol_crystalliteState, & - numerics_integrationMode + rTol_crystalliteState use FEsolving, only: & FEsolving_execElem, & FEsolving_execIP @@ -2581,7 +2577,6 @@ subroutine crystallite_integrateStateFPI() debug_levelSelective use numerics, only: & nState, & - numerics_integrationMode, & rTol_crystalliteState use FEsolving, only: & FEsolving_execElem, & @@ -3156,7 +3151,6 @@ logical function crystallite_integrateStress(& aTol_crystalliteStress, & rTol_crystalliteStress, & iJacoLpresiduum, & - numerics_integrationMode, & subStepSizeLp, & subStepSizeLi use debug, only: debug_level, & diff --git a/src/debug.f90 b/src/debug.f90 index e5079bff2..55cc62ca0 100644 --- a/src/debug.f90 +++ b/src/debug.f90 @@ -285,7 +285,6 @@ subroutine debug_info implicit none !$OMP CRITICAL (write2out) - debugOutputCPFEM: if (iand(debug_level(debug_CPFEM),debug_LEVELBASIC) /= 0 & .and. any(debug_stressMinLocation /= 0_pInt) & .and. any(debug_stressMaxLocation /= 0_pInt) ) then diff --git a/src/homogenization.f90 b/src/homogenization.f90 index 75330e86c..3565999a8 100644 --- a/src/homogenization.f90 +++ b/src/homogenization.f90 @@ -494,7 +494,6 @@ subroutine materialpoint_stressAndItsTangent(updateJaco,dt) subStepMinHomog, & subStepSizeHomog, & stepIncreaseHomog, & - nHomog, & nMPstate use math, only: & math_transpose33 diff --git a/src/lattice.f90 b/src/lattice.f90 index 386001c76..ca1cd597a 100644 --- a/src/lattice.f90 +++ b/src/lattice.f90 @@ -16,7 +16,7 @@ module lattice integer(pInt), parameter, public :: & 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_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 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 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 :: & LATTICE_fcc_NcleavageSystem = int([3, 4, 0],pInt) !< # of cleavage systems per family for fcc integer(pInt), parameter, private :: & - LATTICE_fcc_Nslip = 12_pInt, & !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_Nslip = sum(lattice_fcc_NslipSystem), & !< total # of slip 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_Ntrans = 12_pInt, & !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_Ntrans = sum(lattice_fcc_NtransSystem), & !< total # of transformation 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 :: & 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 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 :: & - 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 :: & - LATTICE_bcc_Nslip = 24_pInt, & !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_Nslip = sum(lattice_bcc_NslipSystem), & !< total # of slip 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_Ntrans = 0_pInt, & !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_Ntrans = sum(lattice_bcc_NtransSystem), & !< total # of transformation 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 :: & LATTICE_bcc_systemSlip = reshape(real([& @@ -556,23 +556,23 @@ module lattice !-------------------------------------------------------------------------------------------------- ! hexagonal 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 :: & lattice_hex_NtwinSystem = int([ 6, 6, 6, 6],pInt) !< # of slip systems per family for hex 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 :: & - 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 :: & - LATTICE_hex_Nslip = 33_pInt, & !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_Nslip = sum(lattice_hex_NslipSystem), & !< total # of slip 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_Ntrans = 0_pInt, & !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_Ntrans = sum(lattice_hex_NtransSystem), & !< total # of transformation 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 :: & 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 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 :: & - 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 :: & - LATTICE_bct_Nslip = 52_pInt, & !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_Nslip = sum(lattice_bct_NslipSystem), & !< total # of slip 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_Ntrans = 0_pInt, & !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_Ntrans = sum(lattice_bct_NtransSystem), & !< total # of transformation 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 :: & 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 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 :: & - 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 :: & - LATTICE_iso_Nslip = 0_pInt, & !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_Nslip = sum(lattice_iso_NslipSystem), & !< total # of slip 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_Ntrans = 0_pInt, & !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_Ntrans = sum(lattice_iso_NtransSystem), & !< total # of transformation 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 :: & 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 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 :: & - 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 :: & - LATTICE_ortho_Nslip = 0_pInt, & !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_Nslip = sum(lattice_ortho_NslipSystem), & !< total # of slip 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_Ntrans = 0_pInt, & !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_Ntrans = sum(lattice_ortho_NtransSystem), & !< total # of transformation 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 :: & LATTICE_ortho_systemCleavage = reshape(real([& @@ -1054,25 +1054,44 @@ module lattice ],pReal),[ 3_pInt + 3_pInt,LATTICE_ortho_Ncleavage]) integer(pInt), parameter, public :: & - LATTICE_maxNslip = 52_pInt, & - !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_maxNtwin = 24_pInt, & - !LATTICE_maxNtwin = maxval([LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin,\ - ! LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin]), & !< max # of twin systems over lattice structures - LATTICE_maxNnonSchmid = 6_pInt, & - !LATTICE_maxNtwin = maxval([LATTICE_fcc_NnonSchmid,LATTICE_bcc_NnonSchmid,\ - ! LATTICE_hex_NnonSchmid,LATTICE_bct_NnonSchmid,\ - ! LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid]), & !< max # of non-Schmid contributions over lattice structures - LATTICE_maxNtrans = 12_pInt, & - !LATTICE_maxNtrans = maxval([LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans,\ - ! LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans]),&!< max # of transformation systems over lattice structures - LATTICE_maxNcleavage = 9_pInt, & - !LATTICE_maxNcleavage = maxval([LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage,\ - ! LATTICE_hex_Ncleavage,LATTICE_bct_Ncleavage,\ - ! LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage]) !< max # of cleavage systems over lattice structures - LATTICE_maxNinteraction = 182_pInt !< max # of interaction types (in hardening matrix part) - + LATTICE_maxNslip = max(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_maxNtwin = max(LATTICE_fcc_Ntwin,LATTICE_bcc_Ntwin,LATTICE_hex_Ntwin, & + LATTICE_bct_Ntwin,LATTICE_iso_Ntwin,LATTICE_ortho_Ntwin), & !< max # of twin systems over lattice structures + LATTICE_maxNnonSchmid = max(LATTICE_fcc_NnonSchmid,LATTICE_bcc_NnonSchmid, & + LATTICE_hex_NnonSchmid,LATTICE_bct_NnonSchmid, & + LATTICE_iso_NnonSchmid,LATTICE_ortho_NnonSchmid), & !< max # of non-Schmid contributions over lattice structures + LATTICE_maxNtrans = max(LATTICE_fcc_Ntrans,LATTICE_bcc_Ntrans,LATTICE_hex_Ntrans, & + LATTICE_bct_Ntrans,LATTICE_iso_Ntrans,LATTICE_ortho_Ntrans), & !< max # of transformation systems over lattice structures + LATTICE_maxNcleavage = max(LATTICE_fcc_Ncleavage,LATTICE_bcc_Ncleavage, & + LATTICE_hex_Ncleavage,LATTICE_bct_Ncleavage, & + LATTICE_iso_Ncleavage,LATTICE_ortho_Ncleavage), & !< max # of cleavage systems over lattice structures +#if defined(__GFORTRAN__) + ! only supported in gcc 8 + LATTICE_maxNinteraction = 182_pInt +#else + 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))) + ) !< max # of interaction types (in hardening matrix part) +#endif real(pReal), dimension(:,:,:), allocatable, public, protected :: & lattice_C66, lattice_trans_C66 real(pReal), dimension(:,:,:,:,:), allocatable, public, protected :: & @@ -1250,38 +1269,19 @@ subroutine lattice_init compiler_options #endif use IO, only: & - IO_open_file,& - IO_open_jobFile_stat, & - IO_countSections, & IO_error, & - IO_timeStamp, & - IO_EOF, & - IO_read, & - IO_lc, & - IO_getTag, & - IO_isBlank, & - IO_stringPos, & - IO_stringValue, & - IO_floatValue + IO_timeStamp use config, only: & - material_configfile, & - material_localFileExt, & - material_partPhase - use debug, only: & - debug_level, & - debug_lattice, & - debug_levelBasic + config_phase implicit none - integer(pInt), parameter :: FILEUNIT = 200_pInt integer(pInt) :: Nphases character(len=65536) :: & - tag = '', & - line = '' - integer(pInt), allocatable, dimension(:) :: chunkPos - integer(pInt) :: section = 0_pInt,i + tag = '' + integer(pInt) :: section = 0_pInt,i,p 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 a_fcc, & !< lattice parameter a for fcc austenite a_bcc !< lattice paramater a for bcc martensite @@ -1290,90 +1290,7 @@ subroutine lattice_init write(6,'(a15,a)') ' Current time: ',IO_timeStamp() #include "compilation_info.f90" -!-------------------------------------------------------------------------------------------------- -! 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 + Nphases = size(config_phase) allocate(lattice_structure(Nphases),source = LATTICE_undefined_ID) allocate(trans_lattice_structure(Nphases),source = LATTICE_undefined_ID) @@ -1450,177 +1367,99 @@ subroutine lattice_init allocate(a_fcc(Nphases),source=0.0_pReal) allocate(a_bcc(Nphases),source=0.0_pReal) - rewind(fileUnit) - line = '' ! to have it initialized - section = 0_pInt ! - " - - do while (trim(line) /= IO_EOF .and. IO_lc(IO_getTag(line,'<','>')) /= material_partPhase) ! wind forward to - line = IO_read(fileUnit) - enddo + do p = 1, size(config_phase) + tag = config_phase(p)%getString('lattice_structure') + select case(trim(tag)) + case('iso','isotropic') + lattice_structure(p) = LATTICE_iso_ID + 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 - line = IO_read(fileUnit) - if (IO_isBlank(line)) cycle ! skip empty lines - if (IO_getTag(line,'<','>') /= '') then ! stop at next part - line = IO_read(fileUnit, .true.) ! reset IO_read - exit - endif - if (IO_getTag(line,'[',']') /= '') then ! next section - section = section + 1_pInt - endif - if (section > 0_pInt) then - chunkPos = IO_stringPos(line) - tag = IO_lc(IO_stringValue(line,chunkPos,1_pInt)) ! extract key - select case(tag) - case ('lattice_structure') - select case(trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))) - case('iso','isotropic') - lattice_structure(section) = LATTICE_iso_ID - case('fcc') - lattice_structure(section) = LATTICE_fcc_ID - case('bcc') - lattice_structure(section) = LATTICE_bcc_ID - case('hex','hexagonal') - lattice_structure(section) = LATTICE_hex_ID - case('bct') - lattice_structure(section) = LATTICE_bct_ID - case('ort','orthorhombic') - lattice_structure(section) = LATTICE_ort_ID - case default - call IO_error(130_pInt,ext_msg=trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))) - end select - case('trans_lattice_structure') - select case(trim(IO_lc(IO_stringValue(line,chunkPos,2_pInt)))) - case('bcc') - trans_lattice_structure(section) = LATTICE_bcc_ID - case('hex','hexagonal','hcp') - trans_lattice_structure(section) = LATTICE_hex_ID - end select - case ('c11') - lattice_C66(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c12') - lattice_C66(1,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c13') - lattice_C66(1,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c22') - lattice_C66(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c23') - lattice_C66(2,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c33') - lattice_C66(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c44') - lattice_C66(4,4,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c55') - lattice_C66(5,5,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c66') - lattice_C66(6,6,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c11_trans') - lattice_trans_C66(1,1,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c12_trans') - lattice_trans_C66(1,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c13_trans') - lattice_trans_C66(1,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c22_trans') - lattice_trans_C66(2,2,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c23_trans') - lattice_trans_C66(2,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c33_trans') - lattice_trans_C66(3,3,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c44_trans') - lattice_trans_C66(4,4,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c55_trans') - lattice_trans_C66(5,5,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('c66_trans') - lattice_trans_C66(6,6,section) = IO_floatValue(line,chunkPos,2_pInt) - case ('covera_ratio','c/a_ratio','c/a') - 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 + tag = 'undefined' + tag = config_phase(p)%getString('trans_lattice_structure',defaultVal=tag) + select case(trim(tag)) + case('bcc') + trans_lattice_structure(section) = LATTICE_bcc_ID + case('hex','hexagonal') + trans_lattice_structure(section) = LATTICE_hex_ID + end select + + lattice_C66(1,1,p) = config_phase(p)%getFloat('c11',defaultVal=0.0_pReal) + lattice_C66(1,2,p) = config_phase(p)%getFloat('c12',defaultVal=0.0_pReal) + lattice_C66(1,3,p) = config_phase(p)%getFloat('c13',defaultVal=0.0_pReal) + lattice_C66(2,2,p) = config_phase(p)%getFloat('c22',defaultVal=0.0_pReal) + lattice_C66(2,3,p) = config_phase(p)%getFloat('c23',defaultVal=0.0_pReal) + lattice_C66(3,3,p) = config_phase(p)%getFloat('c33',defaultVal=0.0_pReal) + lattice_C66(4,4,p) = config_phase(p)%getFloat('c44',defaultVal=0.0_pReal) + lattice_C66(5,5,p) = config_phase(p)%getFloat('c55',defaultVal=0.0_pReal) + lattice_C66(6,6,p) = config_phase(p)%getFloat('c66',defaultVal=0.0_pReal) + + lattice_trans_C66(1,1,p) = config_phase(p)%getFloat('c11_trans',defaultVal=0.0_pReal) + lattice_trans_C66(1,2,p) = config_phase(p)%getFloat('c12_trans',defaultVal=0.0_pReal) + lattice_trans_C66(1,3,p) = config_phase(p)%getFloat('c13_trans',defaultVal=0.0_pReal) + lattice_trans_C66(2,2,p) = config_phase(p)%getFloat('c22_trans',defaultVal=0.0_pReal) + lattice_trans_C66(2,3,p) = config_phase(p)%getFloat('c23_trans',defaultVal=0.0_pReal) + lattice_trans_C66(3,3,p) = config_phase(p)%getFloat('c33_trans',defaultVal=0.0_pReal) + lattice_trans_C66(4,4,p) = config_phase(p)%getFloat('c44_trans',defaultVal=0.0_pReal) + lattice_trans_C66(5,5,p) = config_phase(p)%getFloat('c55_trans',defaultVal=0.0_pReal) + lattice_trans_C66(6,6,p) = config_phase(p)%getFloat('c66_trans',defaultVal=0.0_pReal) + + CoverA(p) = config_phase(p)%getFloat('c/a',defaultVal=0.0_pReal) + CoverA_trans(p) = config_phase(p)%getFloat('c/a_trans',defaultVal=0.0_pReal) + a_fcc(p) = config_phase(p)%getFloat('a_fcc',defaultVal=0.0_pReal) + a_bcc(p) = config_phase(p)%getFloat('a_bcc',defaultVal=0.0_pReal) + + lattice_thermalConductivity33(1,1,p) = config_phase(p)%getFloat('thermal_conductivity11',defaultVal=0.0_pReal) + lattice_thermalConductivity33(2,2,p) = config_phase(p)%getFloat('thermal_conductivity22',defaultVal=0.0_pReal) + lattice_thermalConductivity33(3,3,p) = config_phase(p)%getFloat('thermal_conductivity33',defaultVal=0.0_pReal) + + temp = config_phase(p)%getFloats('thermal_expansion11',defaultVal=[0.0_pReal]) ! read up to three parameters (constant, linear, quadratic with T) + lattice_thermalExpansion33(1,1,1:size(temp),p) = temp + temp = config_phase(p)%getFloats('thermal_expansion22',defaultVal=[0.0_pReal]) ! read up to three parameters (constant, linear, quadratic with T) + lattice_thermalExpansion33(2,2,1:size(temp),p) = temp + temp = config_phase(p)%getFloats('thermal_expansion33',defaultVal=[0.0_pReal]) ! read up to three parameters (constant, linear, quadratic with T) + lattice_thermalExpansion33(3,3,1:size(temp),p) = temp + + lattice_specificHeat(p) = config_phase(p)%getFloat( 'specific_heat',defaultVal=0.0_pReal) + lattice_vacancyFormationEnergy(p) = config_phase(p)%getFloat( 'vacancyformationenergy',defaultVal=0.0_pReal) + lattice_vacancySurfaceEnergy(p) = config_phase(p)%getFloat( 'vacancyvolume',defaultVal=0.0_pReal) + lattice_vacancyVol(p) = config_phase(p)%getFloat( 'vacancysurfaceenergy',defaultVal=0.0_pReal) + lattice_hydrogenFormationEnergy(p) = config_phase(p)%getFloat( 'hydrogenformationenergy',defaultVal=0.0_pReal) + lattice_hydrogenSurfaceEnergy(p) = config_phase(p)%getFloat( 'hydrogensurfaceenergy',defaultVal=0.0_pReal) + lattice_hydrogenVol(p) = config_phase(p)%getFloat( 'hydrogenvolume',defaultVal=0.0_pReal) + lattice_massDensity(p) = config_phase(p)%getFloat( 'mass_density',defaultVal=0.0_pReal) + lattice_referenceTemperature(p) = config_phase(p)%getFloat( 'reference_temperature',defaultVal=0.0_pReal) + lattice_DamageDiffusion33(1,1,p) = config_phase(p)%getFloat( 'damage_diffusion11',defaultVal=0.0_pReal) + lattice_DamageDiffusion33(2,2,p) = config_phase(p)%getFloat( 'damage_diffusion22',defaultVal=0.0_pReal) + lattice_DamageDiffusion33(3,3,p) = config_phase(p)%getFloat( 'damage_diffusion33',defaultVal=0.0_pReal) + lattice_DamageMobility(p) = config_phase(p)%getFloat( 'damage_mobility',defaultVal=0.0_pReal) + lattice_vacancyfluxDiffusion33(1,1,p) = config_phase(p)%getFloat( 'vacancyflux_diffusion11',defaultVal=0.0_pReal) + lattice_vacancyfluxDiffusion33(2,2,p) = config_phase(p)%getFloat( 'vacancyflux_diffusion22',defaultVal=0.0_pReal) + lattice_vacancyfluxDiffusion33(3,3,p) = config_phase(p)%getFloat( 'vacancyflux_diffusion33',defaultVal=0.0_pReal) + lattice_vacancyfluxMobility33(1,1,p) = config_phase(p)%getFloat( 'vacancyflux_mobility11',defaultVal=0.0_pReal) + lattice_vacancyfluxMobility33(2,2,p) = config_phase(p)%getFloat( 'vacancyflux_mobility22',defaultVal=0.0_pReal) + lattice_vacancyfluxMobility33(3,3,p) = config_phase(p)%getFloat( 'vacancyflux_mobility33',defaultVal=0.0_pReal) + lattice_PorosityDiffusion33(1,1,p) = config_phase(p)%getFloat( 'porosity_diffusion11',defaultVal=0.0_pReal) + lattice_PorosityDiffusion33(2,2,p) = config_phase(p)%getFloat( 'porosity_diffusion22',defaultVal=0.0_pReal) + lattice_PorosityDiffusion33(3,3,p) = config_phase(p)%getFloat( 'porosity_diffusion33',defaultVal=0.0_pReal) + lattice_PorosityMobility(p) = config_phase(p)%getFloat( 'porosity_mobility',defaultVal=0.0_pReal) + lattice_hydrogenfluxDiffusion33(1,1,p) = config_phase(p)%getFloat( 'hydrogenflux_diffusion11',defaultVal=0.0_pReal) + lattice_hydrogenfluxDiffusion33(2,2,p) = config_phase(p)%getFloat( 'hydrogenflux_diffusion22',defaultVal=0.0_pReal) + lattice_hydrogenfluxDiffusion33(3,3,p) = config_phase(p)%getFloat( 'hydrogenflux_diffusion33',defaultVal=0.0_pReal) + lattice_hydrogenfluxMobility33(1,1,p) = config_phase(p)%getFloat( 'hydrogenflux_mobility11',defaultVal=0.0_pReal) + lattice_hydrogenfluxMobility33(2,2,p) = config_phase(p)%getFloat( 'hydrogenflux_mobility22',defaultVal=0.0_pReal) + lattice_hydrogenfluxMobility33(3,3,p) = config_phase(p)%getFloat( 'hydrogenflux_mobility33',defaultVal=0.0_pReal) + lattice_equilibriumVacancyConcentration(p) = config_phase(p)%getFloat( 'vacancy_eqcv',defaultVal=0.0_pReal) + lattice_equilibriumHydrogenConcentration(p) = config_phase(p)%getFloat( 'hydrogen_eqch',defaultVal=0.0_pReal) enddo do i = 1_pInt,Nphases @@ -1631,8 +1470,6 @@ subroutine lattice_init call lattice_initializeStructure(i, CoverA(i), CoverA_trans(i), a_fcc(i), a_bcc(i)) enddo - deallocate(CoverA,CoverA_trans,a_fcc,a_bcc) - end subroutine lattice_init @@ -1790,16 +1627,16 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) myNtwin = lattice_fcc_Ntwin myNtrans = lattice_fcc_Ntrans 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) sn(1:3,i) = lattice_fcc_systemSlip(4:6,i) 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) tn(1:3,i) = lattice_fcc_systemTwin(4:6,i) ts(i) = lattice_fcc_shearTwin(i) 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)) 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)) @@ -1807,16 +1644,16 @@ subroutine lattice_initializeStructure(myPhase,CoverA,CoverA_trans,a_fcc,a_bcc) ! Phase transformation 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 - 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) - 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) xtr(1:3,i) = real(LATTICE_fccTobcc_bainVariant(1:3,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) - 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 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)) + & diff --git a/src/material.f90 b/src/material.f90 index d71fbb37a..c2c52aaa6 100644 --- a/src/material.f90 +++ b/src/material.f90 @@ -16,8 +16,8 @@ module material tSourceState, & tHomogMapping, & tPhaseMapping, & - p_vec, & - p_intvec + group_scalar, & + group_int implicit none private @@ -268,7 +268,7 @@ module material porosityMapping, & !< mapping for porosity state/fields hydrogenfluxMapping !< mapping for hydrogen conc state/fields - type(p_vec), allocatable, dimension(:), public :: & + type(group_scalar), allocatable, dimension(:), public :: & temperature, & !< temperature field damage, & !< damage field vacancyConc, & !< vacancy conc field @@ -1120,8 +1120,8 @@ subroutine material_populateGrains phaseID,textureID,dGrains,myNgrains,myNorientations,myNconstituents, & grain,constituentGrain,ipGrain,symExtension, ip real(pReal) :: deviation,extreme,rnd - integer(pInt), dimension (:,:), allocatable :: Nelems ! counts number of elements in homog, micro array - type(p_intvec), dimension (:,:), allocatable :: elemsOfHomogMicro ! lists element number in homog, micro array + integer(pInt), dimension (:,:), allocatable :: Nelems ! counts number of elements in homog, micro array + type(group_int), dimension (:,:), allocatable :: elemsOfHomogMicro ! lists element number in homog, micro array myDebug = debug_level(debug_material) diff --git a/src/numerics.f90 b/src/numerics.f90 index 8de664248..56da2041e 100644 --- a/src/numerics.f90 +++ b/src/numerics.f90 @@ -16,7 +16,6 @@ module numerics integer(pInt), protected, public :: & iJacoStiffness = 1_pInt, & !< frequency of stiffness update 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 nCryst = 20_pInt, & !< crystallite loop limit (only for debugging info, loop limit is determined by "subStepMinCryst") nState = 10_pInt, & !< state loop limit @@ -284,8 +283,6 @@ subroutine numerics_init pert_Fg = IO_floatValue(line,chunkPos,2_pInt) case ('pert_method') pert_method = IO_intValue(line,chunkPos,2_pInt) - case ('nhomog') - nHomog = IO_intValue(line,chunkPos,2_pInt) case ('nmpstate') nMPstate = IO_intValue(line,chunkPos,2_pInt) case ('ncryst') @@ -536,7 +533,6 @@ subroutine numerics_init write(6,'(a24,1x,L8)') ' use ping pong scheme: ',usepingpong 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)') ' subStepSizeHomog: ',subStepSizeHomog 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_method <= 0_pInt .or. pert_method >= 4_pInt) & 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 (nCryst < 1_pInt) call IO_error(301_pInt,ext_msg='nCryst') if (nState < 1_pInt) call IO_error(301_pInt,ext_msg='nState') diff --git a/src/prec.f90 b/src/prec.f90 index 2cdc533b6..caf59cfe8 100644 --- a/src/prec.f90 +++ b/src/prec.f90 @@ -28,21 +28,21 @@ module prec integer(pInt), allocatable, dimension(:) :: realloc_lhs_test - type, public :: p_vec !< variable length datatype used for storage of state + type, public :: group_scalar !< variable length datatype used for storage of state real(pReal), dimension(:), pointer :: p - end type p_vec + end type group_scalar - type, public :: p_intvec + type, public :: group_int integer(pInt), dimension(:), pointer :: p - end type p_intvec + end type group_int !http://stackoverflow.com/questions/3948210/can-i-have-a-pointer-to-an-item-in-an-allocatable-array type, public :: tState integer(pInt) :: & sizeState = 0_pInt, & !< size of state sizeDotState = 0_pInt, & !< size of dot state, i.e. state(1:sizeDot) follows time evolution by dotState rates - offsetDeltaState = 0_pInt, & !< offset of delta state - sizeDeltaState = 0_pInt, & !< size of delta state, i.e. state(offset+1:offset+sizeDot) follows time evolution by deltaState increments + offsetDeltaState = 0_pInt, & !< index offset of delta state + sizeDeltaState = 0_pInt, & !< size of delta state, i.e. state(offset+1:offset+sizeDelta) follows time evolution by deltaState increments sizePostResults = 0_pInt !< size of output data real(pReal), pointer, dimension(:), contiguous :: & atolState @@ -146,7 +146,7 @@ logical elemental pure function dEq(a,b,tol) real(pReal), intent(in), optional :: tol real(pReal), parameter :: eps = 2.220446049250313E-16 ! DBL_EPSILON in C - dEq = merge(.True., .False.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) + dEq = merge(.True.,.False.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) end function dEq @@ -163,7 +163,7 @@ logical elemental pure function dNeq(a,b,tol) real(pReal), intent(in), optional :: tol real(pReal), parameter :: eps = 2.220446049250313E-16 ! DBL_EPSILON in C - dNeq = merge(.False., .True.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) + dNeq = merge(.False.,.True.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) end function dNeq @@ -180,7 +180,7 @@ logical elemental pure function dEq0(a,tol) real(pReal), intent(in), optional :: tol real(pReal), parameter :: eps = 2.2250738585072014E-308 ! smallest non-denormalized number - dEq0 = merge(.True., .False.,abs(a) <= merge(tol,eps,present(tol))) + dEq0 = merge(.True.,.False.,abs(a) <= merge(tol,eps,present(tol))) end function dEq0 @@ -197,7 +197,7 @@ logical elemental pure function dNeq0(a,tol) real(pReal), intent(in), optional :: tol real(pReal), parameter :: eps = 2.2250738585072014E-308 ! smallest non-denormalized number - dNeq0 = merge(.False., .True.,abs(a) <= merge(tol,eps,present(tol))) + dNeq0 = merge(.False.,.True.,abs(a) <= merge(tol,eps,present(tol))) end function dNeq0 @@ -215,7 +215,7 @@ logical elemental pure function cEq(a,b,tol) real(pReal), intent(in), optional :: tol real(pReal), parameter :: eps = 2.220446049250313E-16 ! DBL_EPSILON in C - cEq = merge(.True., .False.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) + cEq = merge(.True.,.False.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) end function cEq @@ -233,7 +233,7 @@ logical elemental pure function cNeq(a,b,tol) real(pReal), intent(in), optional :: tol real(pReal), parameter :: eps = 2.220446049250313E-16 ! DBL_EPSILON in C - cNeq = merge(.False., .True.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) + cNeq = merge(.False.,.True.,abs(a-b) <= merge(tol,eps,present(tol))*maxval(abs([a,b]))) end function cNeq end module prec diff --git a/src/vacancyflux_cahnhilliard.f90 b/src/vacancyflux_cahnhilliard.f90 index cde2cb233..96fd50d64 100644 --- a/src/vacancyflux_cahnhilliard.f90 +++ b/src/vacancyflux_cahnhilliard.f90 @@ -7,7 +7,7 @@ module vacancyflux_cahnhilliard use prec, only: & pReal, & pInt, & - p_vec + group_scalar implicit none private @@ -26,7 +26,7 @@ module vacancyflux_cahnhilliard real(pReal), dimension(:), allocatable, private :: & vacancyflux_cahnhilliard_flucAmplitude - type(p_vec), dimension(:), allocatable, private :: & + type(group_scalar), dimension(:), allocatable, private :: & vacancyflux_cahnhilliard_thermalFluc real(pReal), parameter, private :: &