rolled back phase field changes
This commit is contained in:
Pratheek Shanthraj
parent
6fa9ed8f48
commit
ff6211b78c
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@ -76,9 +76,7 @@ program DAMASK_spectral_Driver
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geomSize, &
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tBoundaryCondition, &
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tSolutionState, &
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phaseFieldDataBin, &
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cutBack, &
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maxPhaseFields
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cutBack
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use DAMASK_spectral_SolverBasic
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#ifdef PETSc
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use DAMASK_spectral_SolverBasicPETSC
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@ -91,17 +89,14 @@ program DAMASK_spectral_Driver
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real(pReal), dimension (3,3) :: rotation = math_I3 !< rotation of BC
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type(tBoundaryCondition) :: P, & !< stress BC
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deformation !< deformation BC (Fdot or L)
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type(phaseFieldDataBin) :: phaseFieldData(maxPhaseFields)
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real(pReal) :: time = 0.0_pReal, & !< length of increment
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temperature = 300.0_pReal, & !< isothermal starting condition
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temperature = 300.0_pReal, & !< isothermal starting conditions
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density = 0.0_pReal !< density
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integer(pInt) :: incs = 0_pInt, & !< number of increments
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outputfrequency = 1_pInt, & !< frequency of result writes
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restartfrequency = 0_pInt, & !< frequency of restart writes
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logscale = 0_pInt !< linear/logarithmic time inc flag
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logical :: followFormerTrajectory = .true., & !< follow trajectory of former loadcase
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thermal_active = .false., & !< activate thermal phase field
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fracture_active = .false. !< activate fracture phase field
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logical :: followFormerTrajectory = .true. !< follow trajectory of former loadcase
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end type tLoadCase
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!--------------------------------------------------------------------------------------------------
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@ -117,8 +112,7 @@ program DAMASK_spectral_Driver
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integer(pInt) :: &
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N_t = 0_pInt, & !< # of time indicators found in load case file
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N_n = 0_pInt, & !< # of increment specifiers found in load case file
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N_def = 0_pInt, & !< # of rate of deformation specifiers found in load case file
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nActivePhaseFields
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N_def = 0_pInt !< # of rate of deformation specifiers found in load case file
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character(len=65536) :: &
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line
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@ -236,22 +230,8 @@ program DAMASK_spectral_Driver
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loadCases(currentLoadCase)%P%values = math_plain9to33(temp_valueVector)
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case('t','time','delta') ! increment time
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loadCases(currentLoadCase)%time = IO_floatValue(line,positions,i+1_pInt)
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case('temperature')
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case('temp','temperature') ! starting temperature
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loadCases(currentLoadCase)%temperature = IO_floatValue(line,positions,i+1_pInt)
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case('thermal') ! starting temperature, conductivity and mobility
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loadCases(:)%phaseFieldData(1)%label = 'thermal'
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loadCases(:)%phaseFieldData(1)%active = .true.
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loadCases(:)%phaseFieldData(1)%phaseField0 = 300.0_pReal ! initialize to meaningful value if not defined
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loadCases(currentLoadCase)%phaseFieldData(1)%phaseField0 = IO_floatValue(line,positions,i+1_pInt)
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loadCases(currentLoadCase)%phaseFieldData(1)%diffusion = IO_floatValue(line,positions,i+2_pInt)
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loadCases(currentLoadCase)%phaseFieldData(1)%mobility = IO_floatValue(line,positions,i+3_pInt)
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case('fracture') ! starting damage, diffusion and mobility
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loadCases(:)%phaseFieldData(2)%label = 'fracture'
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loadCases(:)%phaseFieldData(2)%active = .true.
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loadCases(:)%phaseFieldData(2)%phaseField0 = 1.0_pReal ! initialize to meaningful value if not defined
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loadCases(currentLoadCase)%phaseFieldData(2)%phaseField0 = IO_floatValue(line,positions,i+1_pInt)
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loadCases(currentLoadCase)%phaseFieldData(2)%diffusion = IO_floatValue(line,positions,i+2_pInt)
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loadCases(currentLoadCase)%phaseFieldData(2)%mobility = IO_floatValue(line,positions,i+3_pInt)
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case('den','density') ! starting density
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loadCases(currentLoadCase)%density = IO_floatValue(line,positions,i+1_pInt)
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case('n','incs','increments','steps') ! number of increments
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@ -290,15 +270,7 @@ program DAMASK_spectral_Driver
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loadCases(currentLoadCase)%rotation = math_plain9to33(temp_valueVector)
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end select
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enddo; enddo
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close(FILEUNIT)
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! reorder phase field data to remove redundant non-active fields
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nActivePhaseFields = 0_pInt
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do i = 1, maxPhaseFields
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if (loadCases(1)%phaseFieldData(i)%active) then
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nActivePhaseFields = nActivePhaseFields + 1_pInt
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loadCases(:)%phaseFieldData(nActivePhaseFields) = loadCases(:)%phaseFieldData(i)
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endif
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enddo
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close(FILEUNIT)
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!--------------------------------------------------------------------------------------------------
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! consistency checks and output of load case
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@ -364,7 +336,7 @@ program DAMASK_spectral_Driver
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call basic_init(loadCases(1)%temperature)
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#ifdef PETSc
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case (DAMASK_spectral_SolverBasicPETSc_label)
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call basicPETSc_init(loadCases(1)%temperature,nActivePhaseFields,loadCases(1)%phaseFieldData(1:nActivePhaseFields))
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call basicPETSc_init(loadCases(1)%temperature)
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case (DAMASK_spectral_SolverAL_label)
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if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
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call IO_warning(42_pInt, ext_msg='debug Divergence')
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@ -495,9 +467,7 @@ program DAMASK_spectral_Driver
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F_BC = loadCases(currentLoadCase)%deformation, &
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temperature_bc = loadCases(currentLoadCase)%temperature, &
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rotation_BC = loadCases(currentLoadCase)%rotation, &
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density = loadCases(currentLoadCase)%density, &
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nActivePhaseFields = nActivePhaseFields, &
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phaseFieldData = loadCases(1)%phaseFieldData(1:nActivePhaseFields))
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density = loadCases(currentLoadCase)%density)
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case (DAMASK_spectral_SolverAL_label)
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solres = AL_solution (&
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incInfo,guess,timeinc,timeIncOld,remainingLoadCaseTime, &
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@ -31,9 +31,7 @@ module DAMASK_spectral_SolverBasicPETSc
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use math, only: &
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math_I3
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use DAMASK_spectral_Utilities, only: &
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tSolutionState, &
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phaseFieldDataBin, &
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maxPhaseFields
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tSolutionState
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implicit none
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private
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@ -51,8 +49,6 @@ module DAMASK_spectral_SolverBasicPETSc
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real(pReal) :: timeincOld
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real(pReal) :: temperature
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real(pReal) :: density
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integer(pInt) :: nActivePhaseFields
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type(phaseFieldDataBin) :: phaseFieldData(maxPhaseFields)
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end type tSolutionParams
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type(tSolutionParams), private :: params
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@ -66,11 +62,6 @@ module DAMASK_spectral_SolverBasicPETSc
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!--------------------------------------------------------------------------------------------------
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! common pointwise data
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real(pReal), private, dimension(:,:,:,:,:), allocatable :: F_lastInc, Fdot, F_lastInc2
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real(pReal), private, dimension(:,:,:,:), allocatable :: &
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phaseFieldRHS_lastInc, &
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phaseField_lastInc, &
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phaseFieldRHS, &
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phaseFieldDot
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complex(pReal), private, dimension(:,:,:,:,:), allocatable :: inertiaField_fourier
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!--------------------------------------------------------------------------------------------------
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@ -88,7 +79,6 @@ module DAMASK_spectral_SolverBasicPETSc
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C_minMaxAvg = 0.0_pReal, & !< current (min+max)/2 stiffness
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S = 0.0_pReal !< current compliance (filled up with zeros)
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real(pReal), private :: err_stress, err_div, err_divPrev, err_divDummy
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real(pReal), private, dimension(:), allocatable :: err_phaseField, phaseField_Avg
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logical, private :: ForwardData
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integer(pInt), private :: &
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totalIter = 0_pInt !< total iteration in current increment
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@ -121,7 +111,7 @@ contains
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!--------------------------------------------------------------------------------------------------
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!> @brief allocates all neccessary fields and fills them with data, potentially from restart info
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!--------------------------------------------------------------------------------------------------
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subroutine basicPETSc_init(temperature,nActivePhaseFields,phaseFieldData)
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subroutine basicPETSc_init(temperature)
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use, intrinsic :: iso_fortran_env ! to get compiler_version and compiler_options (at least for gfortran >4.6 at the moment)
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use IO, only: &
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IO_intOut, &
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@ -150,14 +140,13 @@ subroutine basicPETSc_init(temperature,nActivePhaseFields,phaseFieldData)
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math_invSym3333
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implicit none
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integer(pInt), intent(in) :: nActivePhaseFields
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type(phaseFieldDataBin), intent(in) :: phaseFieldData(nActivePhaseFields)
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real(pReal), intent(inOut) :: temperature
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real(pReal), intent(inout) :: &
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temperature
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#include <finclude/petscdmda.h90>
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#include <finclude/petscsnes.h90>
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#include <finclude/petscvec.h>
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real(pReal), dimension(:,:,:,:,:), allocatable :: P
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PetscScalar, dimension(:,:,:,:), pointer :: xx_psc, F
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PetscScalar, dimension(:,:,:,:), pointer :: F
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PetscErrorCode :: ierr
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PetscObject :: dummy
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real(pReal), dimension(3,3) :: &
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@ -165,27 +154,20 @@ subroutine basicPETSc_init(temperature,nActivePhaseFields,phaseFieldData)
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real(pReal), dimension(3,3,3,3) :: &
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temp3333_Real = 0.0_pReal
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KSP :: ksp
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integer(pInt) :: i
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call Utilities_init()
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write(6,'(/,a)') ' <<<+- DAMASK_spectral_solverBasicPETSc init -+>>>'
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write(6,'(a)') ' $Id$'
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write(6,'(a15,a)') ' Current time: ',IO_timeStamp()
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#include "compilation_info.f90"
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allocate (P (3,3,grid(1),grid(2),grid(3)),source = 0.0_pReal)
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!--------------------------------------------------------------------------------------------------
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! allocate global fields
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allocate (P (3,3,grid(1),grid(2),grid(3)),source = 0.0_pReal)
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allocate (F_lastInc (3,3,grid(1),grid(2),grid(3)),source = 0.0_pReal)
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allocate (F_lastInc2(3,3,grid(1),grid(2),grid(3)),source = 0.0_pReal)
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allocate (Fdot (3,3,grid(1),grid(2),grid(3)),source = 0.0_pReal)
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allocate (inertiaField_fourier (grid1Red,grid(2),grid(3),3,3),source = cmplx(0.0_pReal,0.0_pReal,pReal))
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allocate (phaseFieldRHS_lastInc (nActivePhaseFields,grid(1),grid(2),grid(3)),source = 0.0_pReal)
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allocate (phaseField_lastInc (nActivePhaseFields,grid(1),grid(2),grid(3)),source = 0.0_pReal)
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allocate (phaseFieldDot (nActivePhaseFields,grid(1),grid(2),grid(3)),source = 0.0_pReal)
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allocate (phaseFieldRHS (nActivePhaseFields,grid(1),grid(2),grid(3)),source = 0.0_pReal)
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allocate (err_phaseField(nActivePhaseFields), source = 0.0_pReal)
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allocate (phaseField_Avg(nActivePhaseFields), source = 0.0_pReal)
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!--------------------------------------------------------------------------------------------------
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! initialize solver specific parts of PETSc
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@ -193,7 +175,7 @@ subroutine basicPETSc_init(temperature,nActivePhaseFields,phaseFieldData)
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call DMDACreate3d(PETSC_COMM_WORLD, &
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DMDA_BOUNDARY_NONE, DMDA_BOUNDARY_NONE, DMDA_BOUNDARY_NONE, &
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DMDA_STENCIL_BOX,grid(1),grid(2),grid(3),PETSC_DECIDE,PETSC_DECIDE,PETSC_DECIDE, &
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9+nActivePhaseFields,1,PETSC_NULL_INTEGER,PETSC_NULL_INTEGER,PETSC_NULL_INTEGER,da,ierr)
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9,1,PETSC_NULL_INTEGER,PETSC_NULL_INTEGER,PETSC_NULL_INTEGER,da,ierr)
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CHKERRQ(ierr)
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call DMCreateGlobalVector(da,solution_vec,ierr); CHKERRQ(ierr)
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call DMDASNESSetFunctionLocal(da,INSERT_VALUES,BasicPETSC_formResidual,dummy,ierr)
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@ -208,16 +190,12 @@ subroutine basicPETSc_init(temperature,nActivePhaseFields,phaseFieldData)
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!--------------------------------------------------------------------------------------------------
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! init fields
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call DMDAVecGetArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr) ! get the data out of PETSc to work with
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F => xx_psc(0:8,:,:,:)
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if (restartInc == 1_pInt) then ! no deformation (no restart)
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call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! get the data out of PETSc to work with
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if (restartInc == 1_pInt) then ! no deformation (no restart)
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F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid(3)) ! initialize to identity
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xx_psc(0:8,:,:,:) = reshape(F_lastInc,[9,grid(1),grid(2),grid(3)])
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F = reshape(F_lastInc,[9,grid(1),grid(2),grid(3)])
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F_lastInc2 = F_lastInc
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do i = 1, nActivePhaseFields
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xx_psc(8+i,:,:,:) = phaseFieldData(i)%phaseField0
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phaseField_lastInc(i,:,:,:) = phaseFieldData(i)%phaseField0
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enddo
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elseif (restartInc > 1_pInt) then ! using old values from file
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if (iand(debug_level(debug_spectral),debug_spectralRestart)/= 0) &
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write(6,'(/,a,'//IO_intOut(restartInc-1_pInt)//',a)') &
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@ -251,10 +229,10 @@ subroutine basicPETSc_init(temperature,nActivePhaseFields,phaseFieldData)
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mesh_ipCoordinates = reshape(mesh_deformedCoordsFFT(geomSize,reshape(&
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F,[3,3,grid(1),grid(2),grid(3)])),[3,1,product(grid)])
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call Utilities_constitutiveResponse(&
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reshape(F,[3,3,grid(1),grid(2),grid(3)]),&
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reshape(F,[3,3,grid(1),grid(2),grid(3)]),&
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reshape(F(0:8,0:grid(1)-1_pInt,0:grid(2)-1_pInt,0:grid(3)-1_pInt),[3,3,grid(1),grid(2),grid(3)]),&
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reshape(F(0:8,0:grid(1)-1_pInt,0:grid(2)-1_pInt,0:grid(3)-1_pInt),[3,3,grid(1),grid(2),grid(3)]),&
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temperature,0.0_pReal,P,C_volAvg,C_minmaxAvg,temp33_Real,.false.,math_I3)
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call DMDAVecRestoreArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr) ! write data back into PETSc
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call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! write data back into PETSc
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if (restartInc == 1_pInt) then ! use initial stiffness as reference stiffness
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temp3333_Real = C_minMaxAvg
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endif
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@ -267,8 +245,7 @@ end subroutine basicPETSc_init
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!> @brief solution for the Basic PETSC scheme with internal iterations
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!--------------------------------------------------------------------------------------------------
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type(tSolutionState) function basicPETSc_solution( &
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incInfoIn,guess,timeinc,timeinc_old,loadCaseTime,P_BC,F_BC,temperature_bc,rotation_BC,density, &
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nActivePhaseFields,phaseFieldData)
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incInfoIn,guess,timeinc,timeinc_old,loadCaseTime,P_BC,F_BC,temperature_bc,rotation_BC,density)
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use numerics, only: &
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update_gamma, &
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itmax
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@ -292,8 +269,6 @@ type(tSolutionState) function basicPETSc_solution( &
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use FEsolving, only: &
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restartWrite, &
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terminallyIll
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use homogenization, only: &
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materialpoint_heat
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implicit none
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#include <finclude/petscdmda.h90>
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@ -301,8 +276,6 @@ type(tSolutionState) function basicPETSc_solution( &
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!--------------------------------------------------------------------------------------------------
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! input data for solution
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integer(pInt), intent(in) :: nActivePhaseFields
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type(phaseFieldDataBin), intent(in) :: phaseFieldData(nActivePhaseFields)
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real(pReal), intent(in) :: &
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timeinc, & !< increment in time for current solution
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timeinc_old, & !< increment in time of last increment
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@ -317,17 +290,15 @@ type(tSolutionState) function basicPETSc_solution( &
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character(len=*), intent(in) :: &
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incInfoIn
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real(pReal), dimension(3,3), intent(in) :: rotation_BC
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integer(pInt) :: i
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!--------------------------------------------------------------------------------------------------
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! PETSc Data
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PetscScalar, pointer :: xx_psc(:,:,:,:), F(:,:,:,:)
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PetscScalar, pointer :: F(:,:,:,:)
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PetscErrorCode :: ierr
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SNESConvergedReason :: reason
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incInfo = incInfoIn
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call DMDAVecGetArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr) ! get the data out of PETSc to work with
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F => xx_psc(0:8,:,:,:)
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call DMDAVecGetArrayF90(da,solution_vec,F,ierr)
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!--------------------------------------------------------------------------------------------------
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! restart information for spectral solver
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if (restartWrite) then
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@ -356,11 +327,8 @@ type(tSolutionState) function basicPETSc_solution( &
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F,[3,3,grid(1),grid(2),grid(3)])),[3,1,product(grid)])
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if (cutBack) then
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F_aim = F_aim_lastInc
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xx_psc(0:8,:,:,:) = reshape(F_lastInc,[9,grid(1),grid(2),grid(3)])
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F = reshape(F_lastInc,[9,grid(1),grid(2),grid(3)])
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C_volAvg = C_volAvgLastInc
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do i = 1, nActivePhaseFields
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xx_psc(8+i,:,:,:) = phaseField_lastInc(i,:,:,:)
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enddo
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else
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C_volAvgLastInc = C_volAvg
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@ -383,22 +351,14 @@ type(tSolutionState) function basicPETSc_solution( &
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F,[3,3,grid(1),grid(2),grid(3)])),[3,1,product(grid)])
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Fdot = Utilities_calculateRate(math_rotate_backward33(f_aimDot,params%rotation_BC), &
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timeinc_old,guess,F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid(3)]))
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do i = 1, nActivePhaseFields
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phaseFieldDot(i,:,:,:) = (xx_psc(8+i,:,:,:) - phaseField_lastInc(i,:,:,:))/timeinc_old
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phaseField_lastInc(i,:,:,:) = xx_psc(8+i,:,:,:)
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phaseFieldRHS_lastInc(i,:,:,:) = phaseFieldRHS(i,:,:,:)
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enddo
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F_lastInc2 = F_lastInc
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F_lastInc = reshape(F,[3,3,grid(1),grid(2),grid(3)])
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F_lastInc = reshape(F,[3,3,grid(1),grid(2),grid(3)])
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endif
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F_aim = F_aim + f_aimDot * timeinc
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F = reshape(Utilities_forwardField(timeinc,F_lastInc,Fdot,math_rotate_backward33(F_aim, &
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rotation_BC)),[9,grid(1),grid(2),grid(3)])
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do i = 1, nActivePhaseFields
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xx_psc(8+i,:,:,:) = phaseField_lastInc(i,:,:,:) + phaseFieldDot(i,:,:,:)*timeinc
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enddo
|
||||
call DMDAVecRestoreArrayF90(da,solution_vec,xx_psc,ierr); CHKERRQ(ierr)
|
||||
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! update stiffness (and gamma operator)
|
||||
|
|
@ -416,8 +376,6 @@ type(tSolutionState) function basicPETSc_solution( &
|
|||
params%timeincOld = timeinc_old
|
||||
params%temperature = temperature_BC
|
||||
params%density = density
|
||||
params%nActivePhaseFields = nActivePhaseFields
|
||||
params%phaseFieldData(1:nActivePhaseFields) = phaseFieldData(1:nActivePhaseFields)
|
||||
|
||||
call SNESSolve(snes,PETSC_NULL_OBJECT,solution_vec,ierr); CHKERRQ(ierr)
|
||||
call SNESGetConvergedReason(snes,reason,ierr); CHKERRQ(ierr)
|
||||
|
|
@ -456,47 +414,27 @@ subroutine BasicPETSC_formResidual(in,x_scal,f_scal,dummy,ierr)
|
|||
wgt, &
|
||||
field_real, &
|
||||
field_fourier, &
|
||||
phaseField_real, &
|
||||
phaseField_fourier, &
|
||||
Utilities_FFTforward, &
|
||||
Utilities_FFTbackward, &
|
||||
utilities_scalarFFTforward, &
|
||||
utilities_scalarFFTbackward, &
|
||||
Utilities_fourierConvolution, &
|
||||
Utilities_inverseLaplace, &
|
||||
Utilities_diffusion, &
|
||||
Utilities_constitutiveResponse, &
|
||||
Utilities_divergenceRMS
|
||||
use IO, only: &
|
||||
IO_intOut
|
||||
use crystallite, only: &
|
||||
crystallite_temperature
|
||||
use homogenization, only: &
|
||||
materialpoint_heat, &
|
||||
materialpoint_P
|
||||
|
||||
implicit none
|
||||
DMDALocalInfo, dimension(DMDA_LOCAL_INFO_SIZE) :: &
|
||||
in
|
||||
PetscScalar, target, dimension(9+params%nActivePhaseFields, &
|
||||
XG_RANGE,YG_RANGE,ZG_RANGE) :: &
|
||||
x_scal
|
||||
PetscScalar, target, dimension(9+params%nActivePhaseFields, &
|
||||
X_RANGE,Y_RANGE,Z_RANGE) :: &
|
||||
f_scal
|
||||
PetscScalar, pointer, dimension(:,:,:,:) :: &
|
||||
F, &
|
||||
residual_F
|
||||
PetscScalar, dimension(3,3,grid(1),grid(2),grid(3)) :: &
|
||||
x_scal, &
|
||||
f_scal
|
||||
PetscInt :: &
|
||||
PETScIter, &
|
||||
nfuncs
|
||||
PetscObject :: dummy
|
||||
PetscErrorCode :: ierr
|
||||
integer(pInt) :: i
|
||||
|
||||
F => x_scal(1:9,1:grid(1),1:grid(2),1:grid(3))
|
||||
residual_F => f_scal(1:9,1:grid(1),1:grid(2),1:grid(3))
|
||||
|
||||
call SNESGetNumberFunctionEvals(snes,nfuncs,ierr); CHKERRQ(ierr)
|
||||
call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
|
||||
|
||||
|
|
@ -517,37 +455,25 @@ subroutine BasicPETSC_formResidual(in,x_scal,f_scal,dummy,ierr)
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! evaluate inertia
|
||||
dynamic: if (params%density > 0.0_pReal) then
|
||||
residual_F = ((F - reshape(F_lastInc,[9,grid(1),grid(2),grid(3)]))/params%timeinc - &
|
||||
reshape(F_lastInc - F_lastInc2, [9,grid(1),grid(2),grid(3)])/params%timeincOld)/&
|
||||
((params%timeinc + params%timeincOld)/2.0_pReal)
|
||||
residual_F = params%density*product(geomSize/grid)*residual_F
|
||||
if (params%density > 0.0_pReal) then
|
||||
f_scal = ((x_scal - F_lastInc)/params%timeinc - (F_lastInc - F_lastInc2)/params%timeincOld)/&
|
||||
((params%timeinc + params%timeincOld)/2.0_pReal)
|
||||
f_scal = params%density*product(geomSize/grid)*f_scal
|
||||
field_real = 0.0_pReal
|
||||
field_real(1:grid(1),1:grid(2),1:grid(3),1:3,1:3) = reshape(residual_F,[grid(1),grid(2),grid(3),3,3],&
|
||||
field_real(1:grid(1),1:grid(2),1:grid(3),1:3,1:3) = reshape(f_scal,[grid(1),grid(2),grid(3),3,3],&
|
||||
order=[4,5,1,2,3]) ! field real has a different order
|
||||
call Utilities_FFTforward()
|
||||
call Utilities_inverseLaplace()
|
||||
inertiaField_fourier = field_fourier
|
||||
else dynamic
|
||||
else
|
||||
inertiaField_fourier = cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
endif dynamic
|
||||
endif
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! evaluate constitutive response
|
||||
do i = 1, params%nActivePhaseFields
|
||||
if(params%phaseFieldData(i)%label == 'thermal') &
|
||||
crystallite_temperature(1,1_pInt:product(grid)) = &
|
||||
reshape(x_scal(9+i,1:grid(1),1:grid(2),1:grid(3)),[product(grid)])
|
||||
enddo
|
||||
|
||||
call Utilities_constitutiveResponse(F_lastInc,F,params%temperature,params%timeinc, &
|
||||
residual_F,C_volAvg,C_minmaxAvg,P_av,ForwardData,params%rotation_BC)
|
||||
call Utilities_constitutiveResponse(F_lastInc,x_scal,params%temperature,params%timeinc, &
|
||||
f_scal,C_volAvg,C_minmaxAvg,P_av,ForwardData,params%rotation_BC)
|
||||
ForwardData = .false.
|
||||
|
||||
do i = 1, params%nActivePhaseFields
|
||||
if(params%phaseFieldData(i)%label == 'fracture') &
|
||||
residual_F = residual_F * spread(x_scal(9+i,1:grid(1),1:grid(2),1:grid(3)),dim=1,ncopies=9)
|
||||
enddo
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! stress BC handling
|
||||
|
|
@ -558,7 +484,7 @@ subroutine BasicPETSC_formResidual(in,x_scal,f_scal,dummy,ierr)
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
! updated deformation gradient using fix point algorithm of basic scheme
|
||||
field_real = 0.0_pReal
|
||||
field_real(1:grid(1),1:grid(2),1:grid(3),1:3,1:3) = reshape(residual_F,[grid(1),grid(2),grid(3),3,3],&
|
||||
field_real(1:grid(1),1:grid(2),1:grid(3),1:3,1:3) = reshape(f_scal,[grid(1),grid(2),grid(3),3,3],&
|
||||
order=[4,5,1,2,3]) ! field real has a different order
|
||||
call Utilities_FFTforward()
|
||||
field_fourier = field_fourier + inertiaField_fourier
|
||||
|
|
@ -566,79 +492,10 @@ subroutine BasicPETSC_formResidual(in,x_scal,f_scal,dummy,ierr)
|
|||
call Utilities_fourierConvolution(math_rotate_backward33(F_aim_lastIter-F_aim,params%rotation_BC))
|
||||
call Utilities_FFTbackward()
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! constructing phase field residual
|
||||
do i = 1, params%nActivePhaseFields
|
||||
select case (params%phaseFieldData(i)%label)
|
||||
case ('thermal')
|
||||
phaseField_real = 0.0_pReal
|
||||
phaseField_real(1:grid(1),1:grid(2),1:grid(3)) = &
|
||||
phaseField_lastInc(i,1:grid(1),1:grid(2),1:grid(3))
|
||||
call utilities_scalarFFTforward()
|
||||
call utilities_diffusion(params%phaseFieldData(i)%diffusion,params%timeinc)
|
||||
call utilities_scalarFFTbackward()
|
||||
f_scal(9+i,1:grid(1),1:grid(2),1:grid(3)) = &
|
||||
phaseField_real(1:grid(1),1:grid(2),1:grid(3))
|
||||
|
||||
phaseFieldRHS(i,1:grid(1),1:grid(2),1:grid(3)) = &
|
||||
reshape(materialpoint_heat(1,1_pInt:product(grid)),[grid(1),grid(2),grid(3)])
|
||||
phaseField_real = 0.0_pReal
|
||||
phaseField_real(1:grid(1),1:grid(2),1:grid(3)) = &
|
||||
params%timeinc*params%phaseFieldData(i)%mobility* &
|
||||
(phaseFieldRHS_lastInc(i,1:grid(1),1:grid(2),1:grid(3)) + &
|
||||
phaseFieldRHS (i,1:grid(1),1:grid(2),1:grid(3)))/2.0_pReal
|
||||
call utilities_scalarFFTforward()
|
||||
call utilities_diffusion(params%phaseFieldData(i)%diffusion,params%timeinc/2.0_pReal)
|
||||
call utilities_scalarFFTbackward()
|
||||
f_scal(9+i,1:grid(1),1:grid(2),1:grid(3)) = &
|
||||
x_scal(9+i,1:grid(1),1:grid(2),1:grid(3)) - &
|
||||
f_scal(9+i,1:grid(1),1:grid(2),1:grid(3)) - &
|
||||
phaseField_real(1:grid(1),1:grid(2),1:grid(3))
|
||||
err_phaseField(i) = maxval(abs(f_scal(9+i,1:grid(1),1:grid(2),1:grid(3))))
|
||||
phaseField_Avg(i) = sum(x_scal(9+i,1:grid(1),1:grid(2),1:grid(3)))*wgt
|
||||
|
||||
case ('fracture')
|
||||
|
||||
phaseField_real = 0.0_pReal
|
||||
phaseField_real(1:grid(1),1:grid(2),1:grid(3)) = &
|
||||
phaseField_lastInc(i,1:grid(1),1:grid(2),1:grid(3))
|
||||
call utilities_scalarFFTforward()
|
||||
call utilities_diffusion(2.0_pReal*maxval(geomSize/real(grid,pReal))* &
|
||||
params%phaseFieldData(i)%diffusion,params%timeinc)
|
||||
call utilities_scalarFFTbackward()
|
||||
f_scal(9+i,1:grid(1),1:grid(2),1:grid(3)) = &
|
||||
phaseField_real(1:grid(1),1:grid(2),1:grid(3))
|
||||
|
||||
phaseFieldRHS(i,1:grid(1),1:grid(2),1:grid(3)) = &
|
||||
- params%phaseFieldData(i)%mobility* &
|
||||
sum(residual_F* &
|
||||
(F-reshape(spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid(3)),[9,grid(1),grid(2),grid(3)])),dim=1) &
|
||||
- params%phaseFieldData(i)%diffusion*(x_scal(9+i,1:grid(1),1:grid(2),1:grid(3)) - 1.0_pReal)/ &
|
||||
8.0_pReal/maxval(geomSize/real(grid,pReal))
|
||||
phaseField_real = 0.0_pReal
|
||||
phaseField_real(1:grid(1),1:grid(2),1:grid(3)) = &
|
||||
params%timeinc*params%phaseFieldData(i)%mobility* &
|
||||
(phaseFieldRHS_lastInc(i,1:grid(1),1:grid(2),1:grid(3)) + &
|
||||
phaseFieldRHS (i,1:grid(1),1:grid(2),1:grid(3)))/2.0_pReal
|
||||
call utilities_scalarFFTforward()
|
||||
call utilities_diffusion(2.0_pReal*maxval(geomSize/real(grid,pReal))* &
|
||||
params%phaseFieldData(i)%diffusion,params%timeinc/2.0_pReal)
|
||||
call utilities_scalarFFTbackward()
|
||||
f_scal(9+i,1:grid(1),1:grid(2),1:grid(3)) = &
|
||||
x_scal(9+i,1:grid(1),1:grid(2),1:grid(3)) - &
|
||||
f_scal(9+i,1:grid(1),1:grid(2),1:grid(3)) - &
|
||||
phaseField_real(1:grid(1),1:grid(2),1:grid(3))
|
||||
err_phaseField(i) = maxval(abs(f_scal(9+i,1:grid(1),1:grid(2),1:grid(3))))
|
||||
phaseField_Avg(i) = sum(x_scal(9+i,1:grid(1),1:grid(2),1:grid(3)))*wgt
|
||||
|
||||
end select
|
||||
enddo
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! constructing residual
|
||||
residual_F = reshape(field_real(1:grid(1),1:grid(2),1:grid(3),1:3,1:3),&
|
||||
[9,grid(1),grid(2),grid(3)],order=[2,3,4,1])
|
||||
|
||||
f_scal = reshape(field_real(1:grid(1),1:grid(2),1:grid(3),1:3,1:3),shape(f_scal),order=[3,4,5,1,2])
|
||||
|
||||
end subroutine BasicPETSc_formResidual
|
||||
|
||||
|
||||
|
|
@ -668,17 +525,15 @@ subroutine BasicPETSc_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,du
|
|||
PetscErrorCode :: ierr
|
||||
real(pReal) :: &
|
||||
divTol, &
|
||||
stressTol, &
|
||||
phaseField_err = 0.0_pReal
|
||||
stressTol
|
||||
|
||||
divTol = max(maxval(abs(P_av))*err_div_tolRel,err_div_tolAbs)
|
||||
stressTol = max(maxval(abs(P_av))*err_stress_tolrel,err_stress_tolabs)
|
||||
err_divPrev = err_div; err_div = err_divDummy
|
||||
|
||||
if (params%nActivePhaseFields .ne. 0_pInt) phaseField_err = maxval(err_phaseField/phaseField_Avg)
|
||||
converged: if ((totalIter >= itmin .and. &
|
||||
all([ err_div/divTol, err_stress/stressTol] < 1.0_pReal) .and. &
|
||||
phaseField_err < 1.0e-3_pReal) &
|
||||
all([ err_div/divTol, &
|
||||
err_stress/stressTol ] < 1.0_pReal)) &
|
||||
.or. terminallyIll) then
|
||||
reason = 1
|
||||
elseif (totalIter >= itmax) then converged
|
||||
|
|
@ -694,16 +549,11 @@ subroutine BasicPETSc_converged(snes_local,PETScIter,xnorm,snorm,fnorm,reason,du
|
|||
err_div/divTol, ' (',err_div,' / m, tol =',divTol,')'
|
||||
write(6,'(a,f12.2,a,es8.2,a,es9.2,a)') ' error stress BC = ', &
|
||||
err_stress/stressTol, ' (',err_stress, ' Pa, tol =',stressTol,')'
|
||||
if (params%nActivePhaseFields .ne. 0_pInt) then
|
||||
write(6,'(a,f10.2,a,es8.2,a,es9.2,a)') ' error phase field = ', &
|
||||
phaseField_err/1.0e-3, ' (',phaseField_err, ' Pa, tol =',1.0e-3,')'
|
||||
endif
|
||||
write(6,'(/,a)') ' ==========================================================================='
|
||||
flush(6)
|
||||
|
||||
end subroutine BasicPETSc_converged
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief convergence check
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -48,8 +48,6 @@ module DAMASK_spectral_utilities
|
|||
integer(pInt), public :: grid1Red !< grid(1)/2
|
||||
real(pReal), public, dimension(:,:,:,:,:), pointer :: field_real !< real representation (some stress or deformation) of field_fourier
|
||||
complex(pReal),public, dimension(:,:,:,:,:), pointer :: field_fourier !< field on which the Fourier transform operates
|
||||
real(pReal), public, dimension(:,:,:), pointer :: phaseField_real !< real representation (some stress or deformation) of field_fourier
|
||||
complex(pReal),public, dimension(:,:,:), pointer :: phaseField_fourier !< field on which the Fourier transform operates
|
||||
real(pReal), private, dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat !< gamma operator (field) for spectral method
|
||||
real(pReal), private, dimension(:,:,:,:), allocatable :: xi !< wave vector field for divergence and for gamma operator
|
||||
real(pReal), private, dimension(3,3,3,3) :: C_ref !< reference stiffness
|
||||
|
|
@ -70,8 +68,6 @@ module DAMASK_spectral_utilities
|
|||
type(C_PTR), private :: &
|
||||
planForth, & !< FFTW plan P(x) to P(k)
|
||||
planBack, & !< FFTW plan F(k) to F(x)
|
||||
planPhaseFieldForth, & !< FFTW plan P(x) to P(k)
|
||||
planPhaseFieldBack, & !< FFTW plan F(k) to F(x)
|
||||
planDebugForth, & !< FFTW plan for scalar field (proof that order of usual transform is correct)
|
||||
planDebugBack, & !< FFTW plan for scalar field inverse (proof that order of usual transform is correct)
|
||||
planDiv !< plan for FFTW in case of debugging divergence calculation
|
||||
|
|
@ -114,11 +110,8 @@ module DAMASK_spectral_utilities
|
|||
utilities_updateGamma, &
|
||||
utilities_FFTforward, &
|
||||
utilities_FFTbackward, &
|
||||
utilities_scalarFFTforward, &
|
||||
utilities_scalarFFTbackward, &
|
||||
utilities_fourierConvolution, &
|
||||
utilities_inverseLaplace, &
|
||||
utilities_diffusion, &
|
||||
utilities_divergenceRMS, &
|
||||
utilities_curlRMS, &
|
||||
utilities_maskedCompliance, &
|
||||
|
|
@ -184,7 +177,6 @@ subroutine utilities_init()
|
|||
integer(pInt), parameter :: fileUnit = 228_pInt
|
||||
integer(pInt), dimension(3) :: k_s
|
||||
type(C_PTR) :: &
|
||||
phaseFieldFFT, &
|
||||
tensorField, & !< field cotaining data for FFTW in real and fourier space (in place)
|
||||
scalarField_realC, & !< field cotaining data for FFTW in real space when debugging FFTW (no in place)
|
||||
scalarField_fourierC, & !< field cotaining data for FFTW in fourier space when debugging FFTW (no in place)
|
||||
|
|
@ -247,11 +239,8 @@ subroutine utilities_init()
|
|||
! allocation
|
||||
allocate (xi(3,grid1Red,grid(2),grid(3)),source = 0.0_pReal) ! frequencies, only half the size for first dimension
|
||||
tensorField = fftw_alloc_complex(int(grid1Red*grid(2)*grid(3)*9_pInt,C_SIZE_T)) ! allocate aligned data using a C function, C_SIZE_T is of type integer(8)
|
||||
phaseFieldFFT = fftw_alloc_complex(int(grid1Red*grid(2)*grid(3),C_SIZE_T)) ! allocate aligned data using a C function, C_SIZE_T is of type integer(8)
|
||||
call c_f_pointer(tensorField, field_real, [grid(1)+2_pInt-mod(grid(1),2_pInt),grid(2),grid(3),3,3])! place a pointer for a real representation on tensorField
|
||||
call c_f_pointer(tensorField, field_fourier,[grid1Red, grid(2),grid(3),3,3])! place a pointer for a complex representation on tensorField
|
||||
call c_f_pointer(phaseFieldFFT,phaseField_real,[grid(1)+2_pInt-mod(grid(1),2_pInt),grid(2),grid(3)])! place a pointer for a real representation on tensorField
|
||||
call c_f_pointer(phaseFieldFFT,phaseField_fourier,[grid1Red,grid(2),grid(3)]) ! place a pointer for a complex representation on tensorField
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! general initialization of FFTW (see manual on fftw.org for more details)
|
||||
|
|
@ -278,21 +267,6 @@ subroutine utilities_init()
|
|||
1, grid(3)*grid(2)*(grid(1)+2_pInt-mod(grid(1),2_pInt)), & ! striding, product of physical length in the 3 dimensions
|
||||
fftw_planner_flag) ! planner precision
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! creating plans for the convolution
|
||||
planPhaseFieldForth = fftw_plan_many_dft_r2c(3,[grid(3),grid(2) ,grid(1)], 1, & ! dimensions, logical length in each dimension in reversed order, no. of transforms
|
||||
phaseField_real,[grid(3),grid(2) ,grid(1)+2_pInt-mod(grid(1),2_pInt)], & ! input data, physical length in each dimension in reversed order
|
||||
1, grid(3)*grid(2)*(grid(1)+2_pInt-mod(grid(1),2_pInt)), & ! striding, product of physical length in the 3 dimensions
|
||||
phaseField_fourier,[grid(3),grid(2) ,grid1Red], & ! output data, physical length in each dimension in reversed order
|
||||
1, grid(3)*grid(2)* grid1Red, fftw_planner_flag) ! striding, product of physical length in the 3 dimensions, planner precision
|
||||
|
||||
planPhaseFieldBack = fftw_plan_many_dft_c2r(3,[grid(3),grid(2) ,grid(1)], 1, & ! dimensions, logical length in each dimension in reversed order, no. of transforms
|
||||
phaseField_fourier,[grid(3),grid(2) ,grid1Red], & ! input data, physical length in each dimension in reversed order
|
||||
1, grid(3)*grid(2)* grid1Red, & ! striding, product of physical length in the 3 dimensions
|
||||
phaseField_real,[grid(3),grid(2) ,grid(1)+2_pInt-mod(grid(1),2_pInt)], & ! output data, physical length in each dimension in reversed order
|
||||
1, grid(3)*grid(2)*(grid(1)+2_pInt-mod(grid(1),2_pInt)), & ! striding, product of physical length in the 3 dimensions
|
||||
fftw_planner_flag) ! planner precision
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! depending on debug options, allocate more memory and create additional plans
|
||||
if (debugDivergence) then
|
||||
|
|
@ -308,7 +282,7 @@ subroutine utilities_init()
|
|||
endif
|
||||
|
||||
if (debugFFTW) then
|
||||
scalarField_realC = fftw_alloc_complex(int(product(grid),C_SIZE_T)) ! allllocate data for real representation (no in place transform)
|
||||
scalarField_realC = fftw_alloc_complex(int(product(grid),C_SIZE_T)) ! allocate data for real representation (no in place transform)
|
||||
scalarField_fourierC = fftw_alloc_complex(int(product(grid),C_SIZE_T)) ! allocate data for fourier representation (no in place transform)
|
||||
call c_f_pointer(scalarField_realC, scalarField_real, grid) ! place a pointer for a real representation
|
||||
call c_f_pointer(scalarField_fourierC, scalarField_fourier, grid) ! place a pointer for a fourier representation
|
||||
|
|
@ -521,59 +495,6 @@ subroutine utilities_FFTbackward()
|
|||
end subroutine utilities_FFTbackward
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief forward FFT of data in field_real to field_fourier with highest freqs. removed
|
||||
!> @details Does an unweighted FFT transform from real to complex.
|
||||
!> In case of debugging the FFT, also one component of the tensor (specified by row and column)
|
||||
!> is independetly transformed complex to complex and compared to the whole tensor transform
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_scalarFFTforward()
|
||||
use math
|
||||
|
||||
implicit none
|
||||
integer(pInt), dimension(2:3,2) :: Nyquist ! highest frequencies to be removed (1 if even, 2 if odd)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! doing the FFT
|
||||
call fftw_execute_dft_r2c(planPhaseFieldForth,phaseField_real,phaseField_fourier)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! removing highest frequencies
|
||||
Nyquist(2,1:2) = [grid(2)/2_pInt + 1_pInt, grid(2)/2_pInt + 1_pInt + mod(grid(2),2_pInt)]
|
||||
Nyquist(3,1:2) = [grid(3)/2_pInt + 1_pInt, grid(3)/2_pInt + 1_pInt + mod(grid(3),2_pInt)]
|
||||
|
||||
if(grid(1)/=1_pInt) & ! do not delete the whole slice in case of 2D calculation
|
||||
phaseField_fourier (grid1Red, 1:grid(2), 1:grid(3)) &
|
||||
= cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
if(grid(2)/=1_pInt) & ! do not delete the whole slice in case of 2D calculation
|
||||
phaseField_fourier (1:grid1Red,Nyquist(2,1):Nyquist(2,2),1:grid(3)) &
|
||||
= cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
if(grid(3)/=1_pInt) & ! do not delete the whole slice in case of 2D calculation
|
||||
phaseField_fourier (1:grid1Red,1:grid(2),Nyquist(3,1):Nyquist(3,2)) &
|
||||
= cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
end subroutine utilities_scalarFFTforward
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief backward FFT of data in field_fourier to field_real
|
||||
!> @details Does an inverse FFT transform from complex to real
|
||||
!> In case of debugging the FFT, also one component of the tensor (specified by row and column)
|
||||
!> is independetly transformed complex to complex and compared to the whole tensor transform
|
||||
!> results is weighted by number of points stored in wgt
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_scalarFFTbackward()
|
||||
use math !< must use the whole module for use of FFTW
|
||||
|
||||
implicit none
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! doing the iFFT
|
||||
call fftw_execute_dft_c2r(planPhaseFieldBack,phaseField_fourier,phaseField_real) ! back transform of fluct deformation gradient
|
||||
phaseField_real = phaseField_real * wgt ! normalize the result by number of elements
|
||||
|
||||
end subroutine utilities_scalarFFTbackward
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief doing convolution with inverse laplace kernel
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -607,36 +528,6 @@ enddo; enddo; enddo
|
|||
field_fourier(1,1,1,1:3,1:3) = cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
|
||||
end subroutine utilities_inverseLaplace
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief doing convolution with inverse laplace kernel
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine utilities_diffusion(coefficient,timeinc)
|
||||
use math, only: &
|
||||
PI
|
||||
|
||||
implicit none
|
||||
real(pReal),intent(in) :: timeinc, coefficient
|
||||
integer(pInt) :: i, j, k
|
||||
integer(pInt), dimension(3) :: k_s
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! do the actual spectral method calculation (mechanical equilibrium)
|
||||
do k = 1_pInt, grid(3)
|
||||
k_s(3) = k - 1_pInt
|
||||
if(k > grid(3)/2_pInt + 1_pInt) k_s(3) = k_s(3) - grid(3) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
|
||||
do j = 1_pInt, grid(2)
|
||||
k_s(2) = j - 1_pInt
|
||||
if(j > grid(2)/2_pInt + 1_pInt) k_s(2) = k_s(2) - grid(2) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
|
||||
do i = 1_pInt, grid1Red
|
||||
k_s(1) = i - 1_pInt
|
||||
phaseField_fourier(i,j,k) = phaseField_fourier(i,j,k)* &
|
||||
cmplx(exp(-sum((2.0_pReal*PI*real(k_s,pReal)/geomSize)*(2.0_pReal*PI*real(k_s,pReal)/geomSize))* &
|
||||
coefficient*timeinc),0.0_pReal,pReal) ! symmetry, junst running from 0,1,...,N/2,N/2+1
|
||||
enddo; enddo; enddo
|
||||
|
||||
end subroutine utilities_diffusion
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
Loading…
Reference in New Issue