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more control over initialisation of field values. specify initial field value in the homogenisation part of the material config file using the appropriate tags

This commit is contained in:
Pratheek Shanthraj 2015-07-24 14:53:50 +00:00
parent 87d42bf447
commit 7554647c8e
15 changed files with 87 additions and 47 deletions
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7
code/damage_local.f90
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@ -68,6 +68,7 @@ subroutine damage_local_init(fileUnit)
damageState, & damageState, &
damageMapping, & damageMapping, &
damage, & damage, &
damage_initialPhi, &
material_partHomogenization material_partHomogenization
use numerics,only: & use numerics,only: &
worldrank worldrank
@ -162,9 +163,9 @@ subroutine damage_local_init(fileUnit)
sizeState = 1_pInt sizeState = 1_pInt
damageState(homog)%sizeState = sizeState damageState(homog)%sizeState = sizeState
damageState(homog)%sizePostResults = damage_local_sizePostResults(instance) damageState(homog)%sizePostResults = damage_local_sizePostResults(instance)
allocate(damageState(homog)%state0 (sizeState,NofMyHomog)) allocate(damageState(homog)%state0 (sizeState,NofMyHomog), source=damage_initialPhi(homog))
allocate(damageState(homog)%subState0(sizeState,NofMyHomog)) allocate(damageState(homog)%subState0(sizeState,NofMyHomog), source=damage_initialPhi(homog))
allocate(damageState(homog)%state (sizeState,NofMyHomog)) allocate(damageState(homog)%state (sizeState,NofMyHomog), source=damage_initialPhi(homog))
nullify(damageMapping(homog)%p) nullify(damageMapping(homog)%p)
damageMapping(homog)%p => mappingHomogenization(1,:,:) damageMapping(homog)%p => mappingHomogenization(1,:,:)

8
code/damage_none.f90
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@ -46,12 +46,12 @@ subroutine damage_none_init()
NofMyHomog = count(material_homog == homog) NofMyHomog = count(material_homog == homog)
damageState(homog)%sizeState = 0_pInt damageState(homog)%sizeState = 0_pInt
damageState(homog)%sizePostResults = 0_pInt damageState(homog)%sizePostResults = 0_pInt
allocate(damageState(homog)%state0 (0_pInt,NofMyHomog), source=0.0_pReal) allocate(damageState(homog)%state0 (0_pInt,NofMyHomog))
allocate(damageState(homog)%subState0(0_pInt,NofMyHomog), source=0.0_pReal) allocate(damageState(homog)%subState0(0_pInt,NofMyHomog))
allocate(damageState(homog)%state (0_pInt,NofMyHomog), source=0.0_pReal) allocate(damageState(homog)%state (0_pInt,NofMyHomog))
deallocate(damage(homog)%p) deallocate(damage(homog)%p)
allocate (damage(homog)%p(1), source=1.0_pReal) allocate (damage(homog)%p(1), source=damage_initialPhi(homog))
endif myhomog endif myhomog
enddo initializeInstances enddo initializeInstances

3
code/damage_nonlocal.f90
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@ -73,6 +73,7 @@ subroutine damage_nonlocal_init(fileUnit)
damageState, & damageState, &
damageMapping, & damageMapping, &
damage, & damage, &
damage_initialPhi, &
material_partHomogenization material_partHomogenization
use numerics,only: & use numerics,only: &
worldrank worldrank
@ -173,7 +174,7 @@ subroutine damage_nonlocal_init(fileUnit)
nullify(damageMapping(section)%p) nullify(damageMapping(section)%p)
damageMapping(section)%p => mappingHomogenization(1,:,:) damageMapping(section)%p => mappingHomogenization(1,:,:)
deallocate(damage(section)%p) deallocate(damage(section)%p)
allocate(damage(section)%p(NofMyHomog), source=1.0_pReal) allocate(damage(section)%p(NofMyHomog), source=damage_initialPhi(section))
endif endif

6
code/homogenization.f90
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@ -158,11 +158,11 @@ subroutine homogenization_init(temperature_init)
if (.not. IO_open_jobFile_stat(FILEUNIT,material_localFileExt)) & ! no local material configuration present... 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 call IO_open_file(FILEUNIT,material_configFile) ! ... open material.config file
if (any(thermal_type == THERMAL_isothermal_ID)) & if (any(thermal_type == THERMAL_isothermal_ID)) &
call thermal_isothermal_init(temperature_init) call thermal_isothermal_init()
if (any(thermal_type == THERMAL_adiabatic_ID)) & if (any(thermal_type == THERMAL_adiabatic_ID)) &
call thermal_adiabatic_init(FILEUNIT,temperature_init) call thermal_adiabatic_init(FILEUNIT)
if (any(thermal_type == THERMAL_conduction_ID)) & if (any(thermal_type == THERMAL_conduction_ID)) &
call thermal_conduction_init(FILEUNIT,temperature_init) call thermal_conduction_init(FILEUNIT)
close(FILEUNIT) close(FILEUNIT)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

3
code/hydrogenflux_cahnhilliard.f90
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@ -79,6 +79,7 @@ subroutine hydrogenflux_cahnhilliard_init(fileUnit)
hydrogenfluxMapping, & hydrogenfluxMapping, &
hydrogenConc, & hydrogenConc, &
hydrogenConcRate, & hydrogenConcRate, &
hydrogenflux_initialCh, &
material_partHomogenization, & material_partHomogenization, &
material_partPhase material_partPhase
use numerics,only: & use numerics,only: &
@ -187,7 +188,7 @@ subroutine hydrogenflux_cahnhilliard_init(fileUnit)
hydrogenfluxMapping(section)%p => mappingHomogenization(1,:,:) hydrogenfluxMapping(section)%p => mappingHomogenization(1,:,:)
deallocate(hydrogenConc (section)%p) deallocate(hydrogenConc (section)%p)
deallocate(hydrogenConcRate(section)%p) deallocate(hydrogenConcRate(section)%p)
allocate (hydrogenConc (section)%p(NofMyHomog), source=0.0_pReal) allocate (hydrogenConc (section)%p(NofMyHomog), source=hydrogenflux_initialCh(section))
allocate (hydrogenConcRate(section)%p(NofMyHomog), source=0.0_pReal) allocate (hydrogenConcRate(section)%p(NofMyHomog), source=0.0_pReal)
endif endif

2
code/hydrogenflux_isoconc.f90
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@ -52,7 +52,7 @@ subroutine hydrogenflux_isoconc_init()
deallocate(hydrogenConc (homog)%p) deallocate(hydrogenConc (homog)%p)
deallocate(hydrogenConcRate(homog)%p) deallocate(hydrogenConcRate(homog)%p)
allocate (hydrogenConc (homog)%p(1), source=0.0_pReal) allocate (hydrogenConc (homog)%p(1), source=hydrogenflux_initialCh(homog))
allocate (hydrogenConcRate(homog)%p(1), source=0.0_pReal) allocate (hydrogenConcRate(homog)%p(1), source=0.0_pReal)
endif myhomog endif myhomog

51
code/material.f90
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@ -190,15 +190,17 @@ module material
integer(pInt), dimension(:), allocatable, public, protected :: & integer(pInt), dimension(:), allocatable, public, protected :: &
phase_Nsources, & !< number of source mechanisms active in each phase phase_Nsources, & !< number of source mechanisms active in each phase
phase_Nkinematics, & !< number of kinematic mechanisms active in each phase phase_Nkinematics, & !< number of kinematic mechanisms active in each phase
phase_NstiffnessDegradations !< number of stiffness degradation mechanisms active in each phase phase_NstiffnessDegradations, & !< number of stiffness degradation mechanisms active in each phase
phase_Noutput, & !< number of '(output)' items per phase
phase_elasticityInstance, & !< instance of particular elasticity of each phase
phase_plasticityInstance !< instance of particular plasticity of each phase
integer(pInt), dimension(:), allocatable, public, protected :: &
crystallite_Noutput !< number of '(output)' items per crystallite setting
integer(pInt), dimension(:), allocatable, public, protected :: & integer(pInt), dimension(:), allocatable, public, protected :: &
homogenization_Ngrains, & !< number of grains in each homogenization homogenization_Ngrains, & !< number of grains in each homogenization
homogenization_Noutput, & !< number of '(output)' items per homogenization homogenization_Noutput, & !< number of '(output)' items per homogenization
phase_Noutput, & !< number of '(output)' items per phase
phase_elasticityInstance, & !< instance of particular elasticity of each phase
phase_plasticityInstance, & !< instance of particular plasticity of each phase
crystallite_Noutput, & !< number of '(output)' items per crystallite setting
homogenization_typeInstance, & !< instance of particular type of each homogenization homogenization_typeInstance, & !< instance of particular type of each homogenization
thermal_typeInstance, & !< instance of particular type of each thermal transport thermal_typeInstance, & !< instance of particular type of each thermal transport
damage_typeInstance, & !< instance of particular type of each nonlocal damage damage_typeInstance, & !< instance of particular type of each nonlocal damage
@ -207,6 +209,13 @@ module material
hydrogenflux_typeInstance, & !< instance of particular type of each hydrogen flux hydrogenflux_typeInstance, & !< instance of particular type of each hydrogen flux
microstructure_crystallite !< crystallite setting ID of each microstructure microstructure_crystallite !< crystallite setting ID of each microstructure
real(pReal), dimension(:), allocatable, public, protected :: &
thermal_initialT, & !< initial temperature per each homogenization
damage_initialPhi, & !< initial damage per each homogenization
vacancyflux_initialCv, & !< initial vacancy concentration per each homogenization
porosity_initialPhi, & !< initial posority per each homogenization
hydrogenflux_initialCh !< initial hydrogen concentration per each homogenization
integer(pInt), dimension(:,:,:), allocatable, public :: & integer(pInt), dimension(:,:,:), allocatable, public :: &
material_phase !< phase (index) of each grain,IP,element material_phase !< phase (index) of each grain,IP,element
integer(pInt), dimension(:,:), allocatable, public :: & integer(pInt), dimension(:,:), allocatable, public :: &
@ -511,11 +520,11 @@ subroutine material_init()
vacancyfluxMapping (myHomog)%p => mappingHomogenizationConst vacancyfluxMapping (myHomog)%p => mappingHomogenizationConst
porosityMapping (myHomog)%p => mappingHomogenizationConst porosityMapping (myHomog)%p => mappingHomogenizationConst
hydrogenfluxMapping(myHomog)%p => mappingHomogenizationConst hydrogenfluxMapping(myHomog)%p => mappingHomogenizationConst
allocate(temperature (myHomog)%p(1), source=300.0_pReal) allocate(temperature (myHomog)%p(1), source=thermal_initialT(myHomog))
allocate(damage (myHomog)%p(1), source=1.0_pReal) allocate(damage (myHomog)%p(1), source=damage_initialPhi(myHomog))
allocate(vacancyConc (myHomog)%p(1), source=0.0_pReal) allocate(vacancyConc (myHomog)%p(1), source=vacancyflux_initialCv(myHomog))
allocate(porosity (myHomog)%p(1), source=1.0_pReal) allocate(porosity (myHomog)%p(1), source=porosity_initialPhi(myHomog))
allocate(hydrogenConc (myHomog)%p(1), source=0.0_pReal) allocate(hydrogenConc (myHomog)%p(1), source=hydrogenflux_initialCh(myHomog))
allocate(temperatureRate (myHomog)%p(1), source=0.0_pReal) allocate(temperatureRate (myHomog)%p(1), source=0.0_pReal)
allocate(vacancyConcRate (myHomog)%p(1), source=0.0_pReal) allocate(vacancyConcRate (myHomog)%p(1), source=0.0_pReal)
allocate(hydrogenConcRate(myHomog)%p(1), source=0.0_pReal) allocate(hydrogenConcRate(myHomog)%p(1), source=0.0_pReal)
@ -539,6 +548,7 @@ subroutine material_parseHomogenization(fileUnit,myPart)
IO_isBlank, & IO_isBlank, &
IO_stringValue, & IO_stringValue, &
IO_intValue, & IO_intValue, &
IO_floatValue, &
IO_stringPos, & IO_stringPos, &
IO_EOF IO_EOF
use mesh, only: & use mesh, only: &
@ -577,6 +587,11 @@ subroutine material_parseHomogenization(fileUnit,myPart)
allocate(homogenization_Ngrains(Nsections), source=0_pInt) allocate(homogenization_Ngrains(Nsections), source=0_pInt)
allocate(homogenization_Noutput(Nsections), source=0_pInt) allocate(homogenization_Noutput(Nsections), source=0_pInt)
allocate(homogenization_active(Nsections), source=.false.) !!!!!!!!!!!!!!! allocate(homogenization_active(Nsections), source=.false.) !!!!!!!!!!!!!!!
allocate(thermal_initialT(Nsections), source=300.0_pReal)
allocate(damage_initialPhi(Nsections), source=1.0_pReal)
allocate(vacancyflux_initialCv(Nsections), source=0.0_pReal)
allocate(porosity_initialPhi(Nsections), source=1.0_pReal)
allocate(hydrogenflux_initialCh(Nsections), source=0.0_pReal)
forall (s = 1_pInt:Nsections) homogenization_active(s) = any(mesh_element(3,:) == s) ! current homogenization used in model? Homogenization view, maximum operations depend on maximum number of homog schemes forall (s = 1_pInt:Nsections) homogenization_active(s) = any(mesh_element(3,:) == s) ! current homogenization used in model? Homogenization view, maximum operations depend on maximum number of homog schemes
homogenization_Noutput = IO_countTagInPart(fileUnit,myPart,'(output)',Nsections) homogenization_Noutput = IO_countTagInPart(fileUnit,myPart,'(output)',Nsections)
@ -677,6 +692,22 @@ subroutine material_parseHomogenization(fileUnit,myPart)
case ('nconstituents','ngrains') case ('nconstituents','ngrains')
homogenization_Ngrains(section) = IO_intValue(line,positions,2_pInt) homogenization_Ngrains(section) = IO_intValue(line,positions,2_pInt)
case ('initialtemperature','initialt')
thermal_initialT(section) = IO_floatValue(line,positions,2_pInt)
case ('initialdamage')
damage_initialPhi(section) = IO_floatValue(line,positions,2_pInt)
case ('initialvacancyconc','initialcv')
vacancyflux_initialCv(section) = IO_floatValue(line,positions,2_pInt)
case ('initialporosity')
porosity_initialPhi(section) = IO_floatValue(line,positions,2_pInt)
case ('initialhydrogenconc','initialch')
hydrogenflux_initialCh(section) = IO_floatValue(line,positions,2_pInt)
end select end select
endif endif
enddo enddo

2
code/porosity_none.f90
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@ -51,7 +51,7 @@ subroutine porosity_none_init()
allocate(porosityState(homog)%state (0_pInt,NofMyHomog), source=0.0_pReal) allocate(porosityState(homog)%state (0_pInt,NofMyHomog), source=0.0_pReal)
deallocate(porosity(homog)%p) deallocate(porosity(homog)%p)
allocate (porosity(homog)%p(1), source=1.0_pReal) allocate (porosity(homog)%p(1), source=porosity_initialPhi(homog))
endif myhomog endif myhomog
enddo initializeInstances enddo initializeInstances

3
code/porosity_phasefield.f90
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@ -75,6 +75,7 @@ subroutine porosity_phasefield_init(fileUnit)
porosityState, & porosityState, &
porosityMapping, & porosityMapping, &
porosity, & porosity, &
porosity_initialPhi, &
material_partHomogenization, & material_partHomogenization, &
material_partPhase material_partPhase
use numerics,only: & use numerics,only: &
@ -176,7 +177,7 @@ subroutine porosity_phasefield_init(fileUnit)
nullify(porosityMapping(section)%p) nullify(porosityMapping(section)%p)
porosityMapping(section)%p => mappingHomogenization(1,:,:) porosityMapping(section)%p => mappingHomogenization(1,:,:)
deallocate(porosity(section)%p) deallocate(porosity(section)%p)
allocate(porosity(section)%p(NofMyHomog), source=1.0_pReal) allocate(porosity(section)%p(NofMyHomog), source=porosity_initialPhi(section))
endif endif

10
code/thermal_adiabatic.f90
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@ -47,7 +47,7 @@ contains
!> @brief module initialization !> @brief module initialization
!> @details reads in material parameters, allocates arrays, and does sanity checks !> @details reads in material parameters, allocates arrays, and does sanity checks
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine thermal_adiabatic_init(fileUnit,temperature_init) subroutine thermal_adiabatic_init(fileUnit)
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment) use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
use IO, only: & use IO, only: &
IO_read, & IO_read, &
@ -72,6 +72,7 @@ subroutine thermal_adiabatic_init(fileUnit,temperature_init)
mappingHomogenization, & mappingHomogenization, &
thermalState, & thermalState, &
thermalMapping, & thermalMapping, &
thermal_initialT, &
temperature, & temperature, &
temperatureRate, & temperatureRate, &
material_partHomogenization material_partHomogenization
@ -79,7 +80,6 @@ subroutine thermal_adiabatic_init(fileUnit,temperature_init)
worldrank worldrank
implicit none implicit none
real(pReal), intent(in) :: temperature_init !< initial temperature
integer(pInt), intent(in) :: fileUnit integer(pInt), intent(in) :: fileUnit
integer(pInt), parameter :: MAXNCHUNKS = 7_pInt integer(pInt), parameter :: MAXNCHUNKS = 7_pInt
@ -168,9 +168,9 @@ subroutine thermal_adiabatic_init(fileUnit,temperature_init)
sizeState = 1_pInt sizeState = 1_pInt
thermalState(section)%sizeState = sizeState thermalState(section)%sizeState = sizeState
thermalState(section)%sizePostResults = thermal_adiabatic_sizePostResults(instance) thermalState(section)%sizePostResults = thermal_adiabatic_sizePostResults(instance)
allocate(thermalState(section)%state0 (sizeState,NofMyHomog), source=temperature_init) allocate(thermalState(section)%state0 (sizeState,NofMyHomog), source=thermal_initialT(section))
allocate(thermalState(section)%subState0(sizeState,NofMyHomog), source=temperature_init) allocate(thermalState(section)%subState0(sizeState,NofMyHomog), source=thermal_initialT(section))
allocate(thermalState(section)%state (sizeState,NofMyHomog), source=temperature_init) allocate(thermalState(section)%state (sizeState,NofMyHomog), source=thermal_initialT(section))
nullify(thermalMapping(section)%p) nullify(thermalMapping(section)%p)
thermalMapping(section)%p => mappingHomogenization(1,:,:) thermalMapping(section)%p => mappingHomogenization(1,:,:)

6
code/thermal_conduction.f90
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@ -48,7 +48,7 @@ contains
!> @brief module initialization !> @brief module initialization
!> @details reads in material parameters, allocates arrays, and does sanity checks !> @details reads in material parameters, allocates arrays, and does sanity checks
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine thermal_conduction_init(fileUnit,temperature_init) subroutine thermal_conduction_init(fileUnit)
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment) use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
use IO, only: & use IO, only: &
IO_read, & IO_read, &
@ -73,6 +73,7 @@ subroutine thermal_conduction_init(fileUnit,temperature_init)
mappingHomogenization, & mappingHomogenization, &
thermalState, & thermalState, &
thermalMapping, & thermalMapping, &
thermal_initialT, &
temperature, & temperature, &
temperatureRate, & temperatureRate, &
material_partHomogenization material_partHomogenization
@ -80,7 +81,6 @@ subroutine thermal_conduction_init(fileUnit,temperature_init)
worldrank worldrank
implicit none implicit none
real(pReal), intent(in) :: temperature_init !< initial temperature
integer(pInt), intent(in) :: fileUnit integer(pInt), intent(in) :: fileUnit
integer(pInt), parameter :: MAXNCHUNKS = 7_pInt integer(pInt), parameter :: MAXNCHUNKS = 7_pInt
@ -176,7 +176,7 @@ subroutine thermal_conduction_init(fileUnit,temperature_init)
nullify(thermalMapping(section)%p) nullify(thermalMapping(section)%p)
thermalMapping(section)%p => mappingHomogenization(1,:,:) thermalMapping(section)%p => mappingHomogenization(1,:,:)
deallocate(temperature (section)%p) deallocate(temperature (section)%p)
allocate (temperature (section)%p(NofMyHomog), source=temperature_init) allocate (temperature (section)%p(NofMyHomog), source=thermal_initialT(section))
deallocate(temperatureRate(section)%p) deallocate(temperatureRate(section)%p)
allocate (temperatureRate(section)%p(NofMyHomog), source=0.0_pReal) allocate (temperatureRate(section)%p(NofMyHomog), source=0.0_pReal)

5
code/thermal_isothermal.f90
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@ -17,7 +17,7 @@ contains
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief allocates all neccessary fields, reads information from material configuration file !> @brief allocates all neccessary fields, reads information from material configuration file
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine thermal_isothermal_init(temperature_init) subroutine thermal_isothermal_init()
use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment) use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran 4.6 at the moment)
use prec, only: & use prec, only: &
pReal, & pReal, &
@ -29,7 +29,6 @@ subroutine thermal_isothermal_init(temperature_init)
worldrank worldrank
implicit none implicit none
real(pReal), intent(in) :: temperature_init !< initial temperature
integer(pInt) :: & integer(pInt) :: &
homog, & homog, &
NofMyHomog, & NofMyHomog, &
@ -54,7 +53,7 @@ subroutine thermal_isothermal_init(temperature_init)
allocate(thermalState(homog)%state (sizeState,NofMyHomog), source=0.0_pReal) allocate(thermalState(homog)%state (sizeState,NofMyHomog), source=0.0_pReal)
deallocate(temperature (homog)%p) deallocate(temperature (homog)%p)
allocate (temperature (homog)%p(1), source=temperature_init) allocate (temperature (homog)%p(1), source=thermal_initialT(homog))
deallocate(temperatureRate(homog)%p) deallocate(temperatureRate(homog)%p)
allocate (temperatureRate(homog)%p(1), source=0.0_pReal) allocate (temperatureRate(homog)%p(1), source=0.0_pReal)

11
code/vacancyflux_cahnhilliard.f90
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@ -89,6 +89,7 @@ subroutine vacancyflux_cahnhilliard_init(fileUnit)
vacancyfluxMapping, & vacancyfluxMapping, &
vacancyConc, & vacancyConc, &
vacancyConcRate, & vacancyConcRate, &
vacancyflux_initialCv, &
material_partHomogenization, & material_partHomogenization, &
material_partPhase material_partPhase
use numerics,only: & use numerics,only: &
@ -205,7 +206,7 @@ subroutine vacancyflux_cahnhilliard_init(fileUnit)
nullify(vacancyfluxMapping(section)%p) nullify(vacancyfluxMapping(section)%p)
vacancyfluxMapping(section)%p => mappingHomogenization(1,:,:) vacancyfluxMapping(section)%p => mappingHomogenization(1,:,:)
deallocate(vacancyConc (section)%p) deallocate(vacancyConc (section)%p)
allocate (vacancyConc (section)%p(NofMyHomog), source=0.0_pReal) allocate (vacancyConc (section)%p(NofMyHomog), source=vacancyflux_initialCv(section))
deallocate(vacancyConcRate(section)%p) deallocate(vacancyConcRate(section)%p)
allocate (vacancyConcRate(section)%p(NofMyHomog), source=0.0_pReal) allocate (vacancyConcRate(section)%p(NofMyHomog), source=0.0_pReal)
@ -510,8 +511,7 @@ subroutine vacancyflux_cahnhilliard_getChemPotAndItsTangent(ChemPot,dChemPot_dCv
VoidPhaseFrac = porosity(homog)%p(porosityMapping(homog)%p(ip,el)) VoidPhaseFrac = porosity(homog)%p(porosityMapping(homog)%p(ip,el))
kBT = vacancyflux_cahnhilliard_getEntropicCoeff(ip,el) kBT = vacancyflux_cahnhilliard_getEntropicCoeff(ip,el)
ChemPot = vacancyflux_cahnhilliard_getFormationEnergy(ip,el)* & ChemPot = vacancyflux_cahnhilliard_getFormationEnergy(ip,el)
vacancyflux_cahnhilliard_thermalFluc(vacancyflux_typeInstance(homog))%p(mappingHomogenization(1,ip,el))
dChemPot_dCv = 0.0_pReal dChemPot_dCv = 0.0_pReal
do o = 1_pInt, vacancyPolyOrder do o = 1_pInt, vacancyPolyOrder
ChemPot = ChemPot + kBT*((2.0_pReal*Cv - 1.0_pReal)**real(2_pInt*o-1_pInt,pReal))/ & ChemPot = ChemPot + kBT*((2.0_pReal*Cv - 1.0_pReal)**real(2_pInt*o-1_pInt,pReal))/ &
@ -537,6 +537,11 @@ subroutine vacancyflux_cahnhilliard_getChemPotAndItsTangent(ChemPot,dChemPot_dCv
dChemPot_dCv = dChemPot_dCv - 6.0_pReal*vacancyBoundPenalty*(1.0_pReal - Cv) dChemPot_dCv = dChemPot_dCv - 6.0_pReal*vacancyBoundPenalty*(1.0_pReal - Cv)
endif endif
ChemPot = ChemPot* &
vacancyflux_cahnhilliard_thermalFluc(vacancyflux_typeInstance(homog))%p(mappingHomogenization(1,ip,el))
dChemPot_dCv = dChemPot_dCv* &
vacancyflux_cahnhilliard_thermalFluc(vacancyflux_typeInstance(homog))%p(mappingHomogenization(1,ip,el))
end subroutine vacancyflux_cahnhilliard_getChemPotAndItsTangent end subroutine vacancyflux_cahnhilliard_getChemPotAndItsTangent
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------

7
code/vacancyflux_isochempot.f90
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@ -72,6 +72,7 @@ subroutine vacancyflux_isochempot_init(fileUnit)
vacancyfluxMapping, & vacancyfluxMapping, &
vacancyConc, & vacancyConc, &
vacancyConcRate, & vacancyConcRate, &
vacancyflux_initialCv, &
material_partHomogenization material_partHomogenization
use numerics,only: & use numerics,only: &
worldrank worldrank
@ -165,9 +166,9 @@ subroutine vacancyflux_isochempot_init(fileUnit)
sizeState = 1_pInt sizeState = 1_pInt
vacancyfluxState(section)%sizeState = sizeState vacancyfluxState(section)%sizeState = sizeState
vacancyfluxState(section)%sizePostResults = vacancyflux_isochempot_sizePostResults(instance) vacancyfluxState(section)%sizePostResults = vacancyflux_isochempot_sizePostResults(instance)
allocate(vacancyfluxState(section)%state0 (sizeState,NofMyHomog), source=0.0_pReal) allocate(vacancyfluxState(section)%state0 (sizeState,NofMyHomog), source=vacancyflux_initialCv(section))
allocate(vacancyfluxState(section)%subState0(sizeState,NofMyHomog), source=0.0_pReal) allocate(vacancyfluxState(section)%subState0(sizeState,NofMyHomog), source=vacancyflux_initialCv(section))
allocate(vacancyfluxState(section)%state (sizeState,NofMyHomog), source=0.0_pReal) allocate(vacancyfluxState(section)%state (sizeState,NofMyHomog), source=vacancyflux_initialCv(section))
nullify(vacancyfluxMapping(section)%p) nullify(vacancyfluxMapping(section)%p)
vacancyfluxMapping(section)%p => mappingHomogenization(1,:,:) vacancyfluxMapping(section)%p => mappingHomogenization(1,:,:)

8
code/vacancyflux_isoconc.f90
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@ -46,12 +46,12 @@ subroutine vacancyflux_isoconc_init()
NofMyHomog = count(material_homog == homog) NofMyHomog = count(material_homog == homog)
vacancyfluxState(homog)%sizeState = 0_pInt vacancyfluxState(homog)%sizeState = 0_pInt
vacancyfluxState(homog)%sizePostResults = 0_pInt vacancyfluxState(homog)%sizePostResults = 0_pInt
allocate(vacancyfluxState(homog)%state0 (0_pInt,NofMyHomog), source=0.0_pReal) allocate(vacancyfluxState(homog)%state0 (0_pInt,NofMyHomog))
allocate(vacancyfluxState(homog)%subState0(0_pInt,NofMyHomog), source=0.0_pReal) allocate(vacancyfluxState(homog)%subState0(0_pInt,NofMyHomog))
allocate(vacancyfluxState(homog)%state (0_pInt,NofMyHomog), source=0.0_pReal) allocate(vacancyfluxState(homog)%state (0_pInt,NofMyHomog))
deallocate(vacancyConc (homog)%p) deallocate(vacancyConc (homog)%p)
allocate (vacancyConc (homog)%p(1), source=0.0_pReal) allocate (vacancyConc (homog)%p(1), source=vacancyflux_initialCv(homog))
deallocate(vacancyConcRate(homog)%p) deallocate(vacancyConcRate(homog)%p)
allocate (vacancyConcRate(homog)%p(1), source=0.0_pReal) allocate (vacancyConcRate(homog)%p(1), source=0.0_pReal)