further work on modularization, basic scheme is now calculating the same results as DAMASK_spectral.f90
This commit is contained in:
Martin Diehl
parent
cf43c20912
commit
d4163dd16f
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@ -1,40 +1,11 @@
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! Copyright 2012 Max-Planck-Institut für Eisenforschung GmbH
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!
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! This file is part of DAMASK,
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! the Düsseldorf Advanced Material Simulation Kit.
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!
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! DAMASK is free software: you can redistribute it and/or modify
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! it under the terms of the GNU General Public License as published by
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! the Free Software Foundation, either version 3 of the License, or
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! (at your option) any later version.
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!
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! DAMASK is distributed in the hope that it will be useful,
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! but WITHOUT ANY WARRANTY; without even the implied warranty of
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! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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! GNU General Public License for more details.
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!
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! You should have received a copy of the GNU General Public License
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! along with DAMASK. If not, see <http://www.gnu.org/licenses/>.
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!
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!##################################################################################################
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!--------------------------------------------------------------------------------------------------
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!* $Id$
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!##################################################################################################
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! Material subroutine for BVP solution using spectral method
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!
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! Run 'DAMASK_spectral.exe --help' to get usage hints
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!
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! written by P. Eisenlohr,
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! F. Roters,
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! L. Hantcherli,
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! W.A. Counts,
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! D.D. Tjahjanto,
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! C. Kords,
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! M. Diehl,
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! R. Lebensohn
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!
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! MPI fuer Eisenforschung, Duesseldorf
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!--------------------------------------------------------------------------------------------------
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!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
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!> @brief Driver controlling inner and outer load case looping of the various spectral solvers
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!--------------------------------------------------------------------------------------------------
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program DAMASK_spectral_Driver
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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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@ -85,7 +56,7 @@ program DAMASK_spectral_Driver
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materialpoint_sizeResults, &
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materialpoint_results
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use DAMASK_spectral_SolverAL
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!use DAMASK_spectral_SolverAL
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use DAMASK_spectral_SolverBasic
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use DAMASK_spectral_Utilities
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@ -110,8 +81,8 @@ program DAMASK_spectral_Driver
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!--------------------------------------------------------------------------------------------------
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! variables related to information from load case and geom file
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real(pReal), dimension(9) :: temp_valueVector !> temporarily from loadcase file when reading in tensors
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logical, dimension(9) :: temp_maskVector !> temporarily from loadcase file when reading in tensors
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real(pReal), dimension(9) :: temp_valueVector !> temporarily from loadcase file when reading in tensors
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logical, dimension(9) :: temp_maskVector !> temporarily from loadcase file when reading in tensors
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integer(pInt), parameter :: maxNchunksLoadcase = (1_pInt + 9_pInt)*3_pInt +& ! deformation, rotation, and stress
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(1_pInt + 1_pInt)*5_pInt +& ! time, (log)incs, temp, restartfrequency, and outputfrequency
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1_pInt, & ! dropguessing
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@ -130,27 +101,35 @@ program DAMASK_spectral_Driver
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type(loadcase), allocatable, dimension(:) :: bc
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type(solutionState) solres
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type(BC_type) :: stress
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!--------------------------------------------------------------------------------------------------
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! loop variables, convergence etc.
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real(pReal) :: time = 0.0_pReal, time0 = 0.0_pReal, timeinc = 1.0_pReal, timeinc_old = 0.0_pReal ! elapsed time, begin of interval, time interval
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real(pReal) :: guessmode
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real(pReal), dimension(3,3) :: temp33_Real
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real(pReal), dimension(3,3) :: temp33_Real
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integer(pInt) :: i, j, k, l, errorID
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integer(pInt) :: currentLoadcase = 0_pInt, inc, &
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totalIncsCounter = 0_pInt,&
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notConvergedCounter = 0_pInt, convergedCounter = 0_pInt
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character(len=6) :: loadcase_string
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call DAMASK_interface_init
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call CPFEM_initAll(temperature = 300.0_pReal, element = 1_pInt, IP= 1_pInt)
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write(6,'(a)') ''
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write(6,'(a)') ' <<<+- DAMASK_spectral_Driver init -+>>>'
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write(6,'(a)') ' $Id$'
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#include "compilation_info.f90"
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write(6,'(a)') ' Working Directory: ',trim(getSolverWorkingDirectoryName())
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write(6,'(a)') ' Solver Job Name: ',trim(getSolverJobName())
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write(6,'(a,a)') ' Working Directory: ',trim(getSolverWorkingDirectoryName())
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write(6,'(a,a)') ' Solver Job Name: ',trim(getSolverJobName())
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write(6,'(a)') ''
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write(6,'(a,a)') ' geometry file: ',trim(geometryFile)
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write(6,'(a)') '============================================================='
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write(6,'(a,3(i12 ))') ' resolution a b c:', mesh_spectral_getResolution()
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write(6,'(a,3(f12.5))') ' dimension x y z:', mesh_spectral_getDimension()
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write(6,'(a,i5)') ' homogenization: ', mesh_spectral_getHomogenization()
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write(6,'(a)') '============================================================='
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write(6,'(a,a)') 'Loadcase file: ',trim(loadCaseFile)
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write(6,'(a)') ''
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!--------------------------------------------------------------------------------------------------
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@ -248,27 +227,6 @@ program DAMASK_spectral_Driver
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end select
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enddo; enddo
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101 close(myUnit)
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print*, 'my Unit closed'
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!-------------------------------------------------------------------------------------------------- ToDo: if temperature at CPFEM is treated properly, move this up immediately after interface init
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! initialization of all related DAMASK modules (e.g. mesh.f90 reads in geometry)
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call CPFEM_initAll(bc(1)%temperature,1_pInt,1_pInt)
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!--------------------------------------------------------------------------------------------------
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! output of geometry information
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write(6,'(a)') ''
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write(6,'(a)') '#############################################################'
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write(6,'(a)') 'DAMASK spectral:'
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write(6,'(a)') 'The spectral method boundary value problem solver for'
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write(6,'(a)') 'the Duesseldorf Advanced Material Simulation Kit'
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write(6,'(a)') '#############################################################'
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write(6,'(a)') 'geometry file: ',trim(geometryFile)
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write(6,'(a)') '============================================================='
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write(6,'(a,3(i12 ))') 'resolution a b c:', mesh_spectral_getResolution()
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write(6,'(a,3(f12.5))') 'dimension x y z:', mesh_spectral_getDimension()
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write(6,'(a,i5)') 'homogenization: ', mesh_spectral_getHomogenization()
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write(6,'(a)') '#############################################################'
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write(6,'(a)') 'currentLoadcase file: ',trim(loadCaseFile)
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!--------------------------------------------------------------------------------------------------
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! consistency checks and output of load case
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bc(1)%followFormerTrajectory = .false. ! cannot guess along trajectory for first inc of first currentLoadcase
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@ -347,8 +305,8 @@ print*, 'my Unit closed'
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case (DAMASK_spectral_SolverBasic_label)
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call basic_init()
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case (DAMASK_spectral_SolverAL_label)
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call AL_init()
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!case (DAMASK_spectral_SolverAL_label)
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! call AL_init()
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end select
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@ -409,15 +367,15 @@ print*, 'my Unit closed'
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velgrad = bc(currentLoadcase)%velGradApplied, &
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rotation_BC = bc(currentLoadcase)%rotation)
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case (DAMASK_spectral_SolverAL_label)
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solres = AL_solution (&
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guessmode,timeinc,timeinc_old, &
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P_BC = bc(currentLoadcase)%stress, &
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F_BC = bc(currentLoadcase)%deformation, &
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! temperature_bc = bc(currentLoadcase)%temperature, &
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mask_stressVector = bc(currentLoadcase)%maskStressVector, &
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velgrad = bc(currentLoadcase)%velGradApplied, &
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rotation_BC = bc(currentLoadcase)%rotation)
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! case (DAMASK_spectral_SolverAL_label)
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! solres = AL_solution (&
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! guessmode,timeinc,timeinc_old, &
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! P_BC = bc(currentLoadcase)%stress, &
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! F_BC = bc(currentLoadcase)%deformation, &
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! ! temperature_bc = bc(currentLoadcase)%temperature, &
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! mask_stressVector = bc(currentLoadcase)%maskStressVector, &
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! velgrad = bc(currentLoadcase)%velGradApplied, &
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! rotation_BC = bc(currentLoadcase)%rotation)
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end select
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@ -447,9 +405,9 @@ print*, 'my Unit closed'
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case (DAMASK_spectral_SolverBasic_label)
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call basic_destroy()
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case (DAMASK_spectral_SolverAL_label)
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call AL_destroy()
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! case (DAMASK_spectral_SolverAL_label)
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! call AL_destroy()
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!
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end select
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write(6,'(a)') ''
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write(6,'(a)') '##################################################################'
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@ -1,19 +1,31 @@
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!--------------------------------------------------------------------------------------------------
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!* $Id$
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!--------------------------------------------------------------------------------------------------
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!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
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!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
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!> @brief Basic scheme solver
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!--------------------------------------------------------------------------------------------------
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module DAMASK_spectral_SolverBasic
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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 DAMASK_spectral_Utilities
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use math
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use math, only: &
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math_I3, &
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math_mul33x33,
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use mesh, only : &
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mesh_spectral_getResolution, &
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mesh_spectral_getDimension
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mesh_spectral_getDimension, &
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math_rotate_backward33, &
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math_transpose33,&
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math_mul3333xx33, &
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math_eigenvalues33
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implicit none
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real(pReal), dimension(3,3) :: temp33_Real
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character (len=*), parameter, public :: &
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DAMASK_spectral_SolverBasic_label = 'basic'
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@ -28,7 +40,6 @@ module DAMASK_spectral_SolverBasic
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real(pReal), dimension(3,3) :: &
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F_aim = math_I3, &
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F_aim_lastInc = math_I3
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real(pReal), dimension(3,3,3,3) :: &
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C = 0.0_pReal
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@ -50,7 +61,14 @@ module DAMASK_spectral_SolverBasic
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implicit none
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integer(pInt) :: i,j,k
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call Utilities_Init()
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real(pReal), dimension(3,3) :: temp33_Real
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write(6,'(a)') ''
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write(6,'(a)') ' <<<+- DAMASK_spectral_solverBasic init -+>>>'
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write(6,'(a)') ' $Id$'
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#include "compilation_info.f90"
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write(6,'(a)') ''
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call Utilities_Init()
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allocate (F ( res(1), res(2),res(3),3,3), source = 0.0_pReal)
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allocate (F_lastInc ( res(1), res(2),res(3),3,3), source = 0.0_pReal)
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@ -193,121 +211,128 @@ type(solutionState) function basic_solution(guessmode,timeinc,timeinc_old,P_BC,F
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1.0_pReal,F_lastInc,coordinates)
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iter = 0_pInt
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S = Utilities_stressBC(rotation_BC,mask_stressVector,C)
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S = Utilities_maskedCompliance(rotation_BC,mask_stressVector,C)
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if (update_gamma) call Utilities_updateGamma(C)
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convergenceLoop: do while(.not. basic_convergenced(err_div,P_av,err_stress,P_av,iter))
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convergenceLoop: do
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iter = iter + 1_pInt
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!--------------------------------------------------------------------------------------------------
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! report begin of new iteration
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write(6,'(a)') ''
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write(6,'(a)') '=================================================================='
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write(6,'(3(a,i6.6))') ' @ Iter. ',itmin,' < ',iter,' < ',itmax
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write(6,'(3(a,i6.6))') ' Iter. ',itmin,' < ',iter,' < ',itmax + 1_pInt
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write(6,'(a,/,3(3(f12.7,1x)/))',advance='no') 'deformation gradient aim =',&
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math_transpose33(F_aim)
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F_aim_lab_lastIter = math_rotate_backward33(F_aim,rotation_BC)
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!--------------------------------------------------------------------------------------------------
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! evaluate constitutive response
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call Utilities_constitutiveResponse(coordinates,F,F_lastInc,temperature,timeinc,&
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print*, 'FLast 111', F_lastInc(1,1,1,1:3,1:3)
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call Utilities_constitutiveResponse(coordinates,F_lastInc,F,temperature,timeinc,&
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P,C,P_av,ForwardData,rotation_BC)
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ForwardData = .False.
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!--------------------------------------------------------------------------------------------------
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! stress BC handling
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if(any(mask_stressVector)) then ! calculate stress BC if applied
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F_aim = F_aim - math_mul3333xx33(S, ((P_av - P_BC)))
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err_stress = mask_stress * (P_av - P_BC)))
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else
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err_stress = 0.0_pReal
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endif
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F_aim = F_aim - math_mul3333xx33(S, ((P_av - P_BC))) !S = 0.0 for no bc
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err_stress = maxval(mask_stress * (P_av - P_BC)) ! mask = 0.0 for no bc
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F_aim_lab = math_rotate_backward33(F_aim,rotation_BC) ! boundary conditions from load frame into lab (Fourier) frame
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!--------------------------------------------------------------------------------------------------
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! updated deformation gradient
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field_real = 0.0_pReal
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field_real(1:res(1),1:res(2),1:res(3),1:3,1:3) = P
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call Utilities_forwardFFT()
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err_div = Utilities_divergenceRMS()
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call Utilities_fourierConvolution(F_aim_lab_lastIter - F_aim_lab)
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call Utilities_backwardFFT()
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temp33_real =0.0_pReal
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do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
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F(i,j,k,1:3,1:3) = F(i,j,k,1:3,1:3) - field_real(i,j,k,1:3,1:3) ! F(x)^(n+1) = F(x)^(n) + correction; *wgt: correcting for missing normalization
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temp33_real = temp33_real + field_real(i,j,k,1:3,1:3)
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enddo; enddo; enddo
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!--------------------------------------------------------------------------------------------------
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! calculate some additional output
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if(debugGeneral) then
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maxCorrectionSkew = 0.0_pReal
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maxCorrectionSym = 0.0_pReal
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temp33_Real = 0.0_pReal
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do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
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maxCorrectionSym = max(maxCorrectionSym,&
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maxval(math_symmetric33(field_real(i,j,k,1:3,1:3))))
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maxCorrectionSkew = max(maxCorrectionSkew,&
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maxval(math_skew33(field_real(i,j,k,1:3,1:3))))
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temp33_Real = temp33_Real + field_real(i,j,k,1:3,1:3)
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enddo; enddo; enddo
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write(6,'(a,1x,es11.4)') 'max symmetric correction of deformation =',&
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maxCorrectionSym*wgt
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write(6,'(a,1x,es11.4)') 'max skew correction of deformation =',&
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maxCorrectionSkew*wgt
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write(6,'(a,1x,es11.4)') 'max sym/skew of avg correction = ',&
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maxval(math_symmetric33(temp33_real))/&
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maxval(math_skew33(temp33_real))
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endif
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!--------------------------------------------------------------------------------------------------
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! calculate bounds of det(F) and report
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if(debugGeneral) then
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defgradDetMax = -huge(1.0_pReal)
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defgradDetMin = +huge(1.0_pReal)
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do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
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defgradDet = math_det33(F(i,j,k,1:3,1:3))
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defgradDetMax = max(defgradDetMax,defgradDet)
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defgradDetMin = min(defgradDetMin,defgradDet)
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enddo; enddo; enddo
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write(6,'(a,1x,es11.4)') 'max determinant of deformation =', defgradDetMax
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write(6,'(a,1x,es11.4)') 'min determinant of deformation =', defgradDetMin
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endif
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if (Convergenced(err_div,P_av,err_stress,P_av,iter)) exit
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enddo convergenceLoop
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end function basic_solution
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logical function basic_convergenced(err_div,P_av,err_stress,P_av,iter)
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logical function Convergenced(err_div,P_av,err_stress,P_av2,iter)
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use numerics, only: &
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itmax, &
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itmin, &
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err_div_tol, &
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err_stress_tolrel, &
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err_stress_tolabs
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use numerics, only: &
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itmax, &
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itmin, &
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err_div_tol, &
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err_stress_tolrel, &
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err_stress_tolabs
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implicit none
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implicit none
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real(pReal), dimension(3,3) :: P_av
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real(pReal) :: err_div, err_stress, field_av_L2
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integer(pInt) :: iter
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real(pReal), dimension(3,3) :: P_av, P_av2
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real(pReal) :: err_div, err_stress, field_av_L2
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integer(pInt) :: iter
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field_av_L2 = sqrt(maxval(math_eigenvalues33(math_mul33x33(P_av,& ! L_2 norm of average stress (http://mathworld.wolfram.com/SpectralNorm.html)
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field_av_L2 = sqrt(maxval(math_eigenvalues33(math_mul33x33(P_av,& ! L_2 norm of average stress (http://mathworld.wolfram.com/SpectralNorm.html)
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math_transpose33(P_av)))))
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basic_convergenced = (iter < itmax) .and. (iter > itmin) .and. &
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(err_div/field_av_L2/err_div_tol < 1.0_pReal) .and. &
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(err_stress/min(maxval(abs(P_av))*err_stress_tolrel,err_stress_tolabs) < 1.0_pReal)
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Convergenced = (iter < itmax) .and. (iter > itmin) .and. &
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all([err_div/field_av_L2/err_div_tol,&
|
||||
err_stress/min(maxval(abs(P_av2))*err_stress_tolrel,err_stress_tolabs)] < 1.0_pReal)
|
||||
|
||||
|
||||
end function basic_convergenced
|
||||
write(6,'(a,f6.2,a,es11.4,a)') 'error stress = ', err_stress/min(maxval(abs(P_av2))*err_stress_tolrel,err_stress_tolabs), &
|
||||
' (',err_stress,' Pa)'
|
||||
write(6,'(a,f6.2,a,es11.4,a)') 'error divergence = ', err_div/field_av_L2/err_div_tol,&
|
||||
' (',err_div,' N/m³)'
|
||||
end function Convergenced
|
||||
|
||||
subroutine basic_destroy()
|
||||
|
||||
implicit none
|
||||
|
||||
call Utilities_destroy()
|
||||
|
||||
end subroutine basic_destroy
|
||||
|
||||
end module DAMASK_spectral_SolverBasic
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! calculate some additional output
|
||||
! if(debugGeneral) then
|
||||
! maxCorrectionSkew = 0.0_pReal
|
||||
! maxCorrectionSym = 0.0_pReal
|
||||
! temp33_Real = 0.0_pReal
|
||||
! do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
|
||||
! maxCorrectionSym = max(maxCorrectionSym,&
|
||||
! maxval(math_symmetric33(field_real(i,j,k,1:3,1:3))))
|
||||
! maxCorrectionSkew = max(maxCorrectionSkew,&
|
||||
! maxval(math_skew33(field_real(i,j,k,1:3,1:3))))
|
||||
! temp33_Real = temp33_Real + field_real(i,j,k,1:3,1:3)
|
||||
! enddo; enddo; enddo
|
||||
! write(6,'(a,1x,es11.4)') 'max symmetric correction of deformation =',&
|
||||
! maxCorrectionSym*wgt
|
||||
! write(6,'(a,1x,es11.4)') 'max skew correction of deformation =',&
|
||||
! maxCorrectionSkew*wgt
|
||||
! write(6,'(a,1x,es11.4)') 'max sym/skew of avg correction = ',&
|
||||
! maxval(math_symmetric33(temp33_real))/&
|
||||
! maxval(math_skew33(temp33_real))
|
||||
! endif
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! calculate bounds of det(F) and report
|
||||
! if(debugGeneral) then
|
||||
! defgradDetMax = -huge(1.0_pReal)
|
||||
! defgradDetMin = +huge(1.0_pReal)
|
||||
! do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt, res(1)
|
||||
! defgradDet = math_det33(F(i,j,k,1:3,1:3))
|
||||
! defgradDetMax = max(defgradDetMax,defgradDet)
|
||||
! defgradDetMin = min(defgradDetMin,defgradDet)
|
||||
! enddo; enddo; enddo
|
||||
|
||||
! write(6,'(a,1x,es11.4)') 'max determinant of deformation =', defgradDetMax
|
||||
! write(6,'(a,1x,es11.4)') 'min determinant of deformation =', defgradDetMin
|
||||
! endif
|
||||
|
|
|
|||
|
|
@ -1,39 +1,11 @@
|
|||
! Copyright 2012 Max-Planck-Institut für Eisenforschung GmbH
|
||||
!
|
||||
! This file is part of DAMASK,
|
||||
! the Düsseldorf Advanced Material Simulation Kit.
|
||||
!
|
||||
! DAMASK is free software: you can redistribute it and/or modify
|
||||
! it under the terms of the GNU General Public License as published by
|
||||
! the Free Software Foundation, either version 3 of the License, or
|
||||
! (at your option) any later version.
|
||||
!
|
||||
! DAMASK is distributed in the hope that it will be useful,
|
||||
! but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
! GNU General Public License for more details.
|
||||
!
|
||||
! You should have received a copy of the GNU General Public License
|
||||
! along with DAMASK. If not, see <http://www.gnu.org/licenses/>.
|
||||
!
|
||||
!##################################################################################################
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!* $Id$
|
||||
!##################################################################################################
|
||||
! Material subroutine for BVP solution using spectral method
|
||||
!
|
||||
! Run 'DAMASK_spectral.exe --help' to get usage hints
|
||||
!
|
||||
! written by P. Eisenlohr,
|
||||
! F. Roters,
|
||||
! L. Hantcherli,
|
||||
! W.A. Counts,
|
||||
! D.D. Tjahjanto,
|
||||
! C. Kords,
|
||||
! M. Diehl,
|
||||
! R. Lebensohn
|
||||
!
|
||||
! MPI fuer Eisenforschung, Duesseldorf
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @brief Utilities used by the different spectral solver variants
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module DAMASK_spectral_Utilities
|
||||
|
||||
use prec, only: &
|
||||
|
|
@ -49,26 +21,33 @@ module DAMASK_spectral_Utilities
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! variables storing information for spectral method and FFTW
|
||||
type(C_PTR) :: plan_forward, plan_backward ! plans for fftw
|
||||
real(pReal), dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat ! gamma operator (field) for spectral method
|
||||
real(pReal), dimension(3,3,3,3) :: C_ref
|
||||
real(pReal), dimension(:,:,:,:), allocatable :: xi ! wave vector field for divergence and for gamma operator
|
||||
real(pReal), dimension(:,:,:,:,:), pointer :: field_real
|
||||
complex(pReal), dimension(:,:,:,:,:), pointer :: field_fourier
|
||||
type(C_PTR) , private :: plan_forward, plan_backward ! plans for fftw
|
||||
real(pReal), private, dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat ! gamma operator (field) for spectral method
|
||||
real(pReal), private, dimension(3,3,3,3) :: C_ref
|
||||
real(pReal), private, dimension(:,:,:,:), allocatable :: xi ! wave vector field for divergence and for gamma operator
|
||||
real(pReal), public, dimension(:,:,:,:,:), pointer :: field_real
|
||||
complex(pReal),private, dimension(:,:,:,:,:), pointer :: field_fourier
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! debug fftw
|
||||
type(C_PTR) :: plan_scalarField_forth, plan_scalarField_back
|
||||
complex(pReal), dimension(:,:,:), pointer :: scalarField_real
|
||||
complex(pReal), dimension(:,:,:), pointer :: scalarField_fourier
|
||||
type(C_PTR), private :: plan_scalarField_forth, plan_scalarField_back
|
||||
complex(pReal),private, dimension(:,:,:), pointer :: scalarField_real
|
||||
complex(pReal),private, dimension(:,:,:), pointer :: scalarField_fourier
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! debug divergence
|
||||
type(C_PTR) :: plan_divergence
|
||||
real(pReal), dimension(:,:,:,:), pointer :: divergence_real
|
||||
complex(pReal), dimension(:,:,:,:), pointer :: divergence_fourier
|
||||
type(C_PTR), private :: plan_divergence
|
||||
real(pReal), private, dimension(:,:,:,:), pointer :: divergence_real
|
||||
complex(pReal), private, dimension(:,:,:,:), pointer :: divergence_fourier
|
||||
real(pReal), dimension(:,:,:,:), allocatable :: divergence_post
|
||||
|
||||
type BC_type
|
||||
real(pReal), dimension(3,3) :: values
|
||||
real(pReal), dimension(3,3) :: maskFloat
|
||||
logical, dimension(3,3) :: maskLogical
|
||||
character(20) :: myType
|
||||
end type BC_type
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!variables controlling debugging
|
||||
logical :: debugGeneral, debugDivergence, debugRestart, debugFFTW
|
||||
|
|
@ -98,7 +77,8 @@ subroutine Utilities_init()
|
|||
divergence_correction, &
|
||||
DAMASK_NumThreadsInt, &
|
||||
fftw_planner_flag, &
|
||||
fftw_timelimit
|
||||
fftw_timelimit, &
|
||||
memory_efficient
|
||||
|
||||
use debug, only: &
|
||||
debug_level, &
|
||||
|
|
@ -233,7 +213,7 @@ subroutine Utilities_updateGamma(C)
|
|||
|
||||
real(pReal), dimension(3,3,3,3) :: C
|
||||
real(pReal), dimension(3,3) :: temp33_Real, xiDyad
|
||||
integer(pInt) :: i, j, k, l, m, n, q
|
||||
integer(pInt) :: i, j, k, l, m, n, o
|
||||
|
||||
C_ref = C
|
||||
if(.not. memory_efficient) then
|
||||
|
|
@ -244,8 +224,8 @@ subroutine Utilities_updateGamma(C)
|
|||
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
|
||||
temp33_Real(l,m) = sum(C_ref(l,m,1:3,1:3)*xiDyad)
|
||||
temp33_Real = math_inv33(temp33_Real)
|
||||
forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, q=1_pInt:3_pInt)&
|
||||
gamma_hat(i,j,k, l,m,n,q) = temp33_Real(l,n)*xiDyad(m,q)
|
||||
forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, o=1_pInt:3_pInt)&
|
||||
gamma_hat(i,j,k, l,m,n,o) = temp33_Real(l,n)*xiDyad(m,o)
|
||||
endif
|
||||
enddo; enddo; enddo
|
||||
gamma_hat(1,1,1, 1:3,1:3,1:3,1:3) = 0.0_pReal ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
|
||||
|
|
@ -290,7 +270,15 @@ subroutine Utilities_forwardFFT()
|
|||
field_fourier(1:res1_red,1:res(2),1:res(3),row,column))/&
|
||||
scalarField_fourier(1:res1_red,1:res(2),1:res(3))))
|
||||
endif
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! removing highest frequencies
|
||||
field_fourier ( res1_red,1:res(2) , 1:res(3) ,1:3,1:3)&
|
||||
= cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
field_fourier (1:res1_red, res(2)/2_pInt+1_pInt,1:res(3) ,1:3,1:3)&
|
||||
= cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
if(res(3)>1_pInt) &
|
||||
field_fourier (1:res1_red,1:res(2), res(3)/2_pInt+1_pInt,1:3,1:3)&
|
||||
= cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
end subroutine Utilities_forwardFFT
|
||||
|
||||
subroutine Utilities_backwardFFT()
|
||||
|
|
@ -322,8 +310,9 @@ subroutine Utilities_backwardFFT()
|
|||
endif
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! doing the inverse FT
|
||||
print*, 'field fourier 111', field_fourier(1,1,1,1:3,1:3)
|
||||
call fftw_execute_dft_c2r(plan_backward,field_fourier,field_real) ! back transform of fluct deformation gradient
|
||||
|
||||
print*, 'field real 111', field_real(1,1,1,1:3,1:3)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! comparing 1 and 3x3 inverse FT results
|
||||
if (debugFFTW) then
|
||||
|
|
@ -334,96 +323,84 @@ subroutine Utilities_backwardFFT()
|
|||
field_real(1:res(1),1:res(2),1:res(3),row,column))/&
|
||||
real(scalarField_real(1:res(1),1:res(2),1:res(3))))
|
||||
endif
|
||||
|
||||
field_real = field_real * wgt
|
||||
end subroutine Utilities_backwardFFT
|
||||
|
||||
subroutine Utilities_fourierConvolution(field_aim)
|
||||
|
||||
use numerics, only: &
|
||||
memory_efficient
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief doing convolution gamma_hat * field_real with average value given by fieldAim
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine Utilities_fourierConvolution(fieldAim)
|
||||
|
||||
use numerics, only: &
|
||||
memory_efficient
|
||||
|
||||
implicit none
|
||||
implicit none
|
||||
|
||||
real(pReal), dimension(3,3) :: xiDyad, temp33_Real, field_aim
|
||||
integer(pInt) :: i, j, k, l, m, n, q
|
||||
complex(pReal), dimension(3,3) :: temp33_complex
|
||||
real(pReal), dimension(3,3), intent(in) :: fieldAim
|
||||
real(pReal), dimension(3,3) :: xiDyad, temp33_Real
|
||||
integer(pInt) :: i, j, k, l, m, n, o
|
||||
complex(pReal), dimension(3,3) :: temp33_complex
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! actual spectral method
|
||||
write(6,'(a)') ''
|
||||
write(6,'(a)') '... doing convolution .................'
|
||||
write(6,'(a)') ''
|
||||
write(6,'(a)') '... doing convolution .................'
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! removing highest frequencies
|
||||
field_fourier ( res1_red,1:res(2) , 1:res(3) ,1:3,1:3)&
|
||||
= cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
field_fourier (1:res1_red, res(2)/2_pInt+1_pInt,1:res(3) ,1:3,1:3)&
|
||||
= cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
if(res(3)>1_pInt) &
|
||||
field_fourier (1:res1_red,1:res(2), res(3)/2_pInt+1_pInt,1:3,1:3)&
|
||||
= cmplx(0.0_pReal,0.0_pReal,pReal)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! to the actual spectral method calculation (mechanical equilibrium)
|
||||
if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2) ;do i = 1_pInt, res1_red
|
||||
if(any([i,j,k] /= 1_pInt)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
|
||||
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
|
||||
xiDyad(l,m) = xi(l, i,j,k)*xi(m, i,j,k)
|
||||
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
|
||||
temp33_Real(l,m) = sum(C_ref(l,m,1:3,1:3)*xiDyad)
|
||||
temp33_Real = math_inv33(temp33_Real)
|
||||
forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, q=1_pInt:3_pInt)&
|
||||
gamma_hat(1,1,1, l,m,n,q) = temp33_Real(l,n)*xiDyad(m,q)
|
||||
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
|
||||
temp33_Complex(l,m) = sum(gamma_hat(1,1,1, l,m, 1:3,1:3) *&
|
||||
field_fourier(i,j,k,1:3,1:3))
|
||||
field_fourier(i,j,k,1:3,1:3) = temp33_Complex
|
||||
endif
|
||||
enddo; enddo; enddo
|
||||
else ! use precalculated gamma-operator
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt,res1_red
|
||||
forall( m = 1_pInt:3_pInt, n = 1_pInt:3_pInt) &
|
||||
temp33_Complex(m,n) = sum(gamma_hat(i,j,k, m,n, 1:3,1:3) *&
|
||||
field_fourier(i,j,k,1:3,1:3))
|
||||
field_fourier(i,j,k, 1:3,1:3) = temp33_Complex
|
||||
enddo; enddo; enddo
|
||||
endif
|
||||
field_fourier(1,1,1,1:3,1:3) = cmplx(field_aim,0.0_pReal,pReal) ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
|
||||
if(memory_efficient) then ! memory saving version, on-the-fly calculation of gamma_hat
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2) ;do i = 1_pInt, res1_red
|
||||
if(any([i,j,k] /= 1_pInt)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
|
||||
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
|
||||
xiDyad(l,m) = xi(l, i,j,k)*xi(m, i,j,k)
|
||||
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
|
||||
temp33_Real(l,m) = sum(C_ref(l,m,1:3,1:3)*xiDyad)
|
||||
temp33_Real = math_inv33(temp33_Real)
|
||||
forall(l=1_pInt:3_pInt, m=1_pInt:3_pInt, n=1_pInt:3_pInt, o=1_pInt:3_pInt)&
|
||||
gamma_hat(1,1,1, l,m,n,o) = temp33_Real(l,n)*xiDyad(m,o)
|
||||
forall(l = 1_pInt:3_pInt, m = 1_pInt:3_pInt) &
|
||||
temp33_Complex(l,m) = sum(gamma_hat(1,1,1, l,m, 1:3,1:3) * field_fourier(i,j,k,1:3,1:3))
|
||||
field_fourier(i,j,k,1:3,1:3) = temp33_Complex
|
||||
endif
|
||||
enddo; enddo; enddo
|
||||
else ! use precalculated gamma-operator
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2); do i = 1_pInt,res1_red
|
||||
forall( m = 1_pInt:3_pInt, n = 1_pInt:3_pInt) &
|
||||
temp33_Complex(m,n) = sum(gamma_hat(i,j,k, m,n, 1:3,1:3) * field_fourier(i,j,k,1:3,1:3))
|
||||
field_fourier(i,j,k, 1:3,1:3) = temp33_Complex
|
||||
enddo; enddo; enddo
|
||||
endif
|
||||
|
||||
field_fourier(1,1,1,1:3,1:3) = cmplx(fieldAim*real(Npoints,pReal),0.0_pReal,pReal) ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
|
||||
|
||||
end subroutine Utilities_fourierConvolution
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calculate root mean square of divergence of field_fourier
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
real(pReal) function Utilities_divergenceRMS()
|
||||
|
||||
use numerics, only: err_div_tol
|
||||
|
||||
integer(pInt) :: i, j, k, l, m, n, q
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!variables for additional output due to general debugging
|
||||
real(pReal), dimension(3,3) :: field_avg
|
||||
real(pReal) :: field_av_L2, err_div_RMS, err_real_div_RMS, err_post_div_RMS,&
|
||||
integer(pInt) :: i, j, k
|
||||
real(pReal) :: err_div_RMS, err_real_div_RMS, err_post_div_RMS,&
|
||||
err_div_max, err_real_div_max
|
||||
complex(pReal), dimension(3) :: temp3_complex
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! actual spectral method
|
||||
|
||||
write(6,'(a)') ''
|
||||
write(6,'(a)') '... calculating divergence .................'
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! calculating RMS divergence criterion in Fourier space
|
||||
|
||||
err_div_RMS = 0.0_pReal
|
||||
Utilities_divergenceRMS = 0.0_pReal
|
||||
do k = 1_pInt, res(3); do j = 1_pInt, res(2)
|
||||
do i = 2_pInt, res1_red -1_pInt ! Has somewhere a conj. complex counterpart. Therefore count it twice.
|
||||
err_div_RMS = err_div_RMS &
|
||||
Utilities_divergenceRMS = Utilities_divergenceRMS &
|
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+ 2.0_pReal*(sum (real(math_mul33x3_complex(field_fourier(i,j,k,1:3,1:3),& ! (sqrt(real(a)**2 + aimag(a)**2))**2 = real(a)**2 + aimag(a)**2. do not take square root and square again
|
||||
xi(1:3,i,j,k))*TWOPIIMG)**2.0_pReal)& ! --> sum squared L_2 norm of vector
|
||||
+sum(aimag(math_mul33x3_complex(field_fourier(i,j,k,1:3,1:3),&
|
||||
xi(1:3,i,j,k))*TWOPIIMG)**2.0_pReal))
|
||||
enddo
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||||
err_div_RMS = err_div_RMS & ! Those two layers (DC and Nyquist) do not have a conjugate complex counterpart
|
||||
Utilities_divergenceRMS = Utilities_divergenceRMS & ! Those two layers (DC and Nyquist) do not have a conjugate complex counterpart
|
||||
+ sum( real(math_mul33x3_complex(field_fourier(1 ,j,k,1:3,1:3),&
|
||||
xi(1:3,1 ,j,k))*TWOPIIMG)**2.0_pReal)&
|
||||
+ sum(aimag(math_mul33x3_complex(field_fourier(1 ,j,k,1:3,1:3),&
|
||||
|
|
@ -434,8 +411,7 @@ real(pReal) function Utilities_divergenceRMS()
|
|||
xi(1:3,res1_red,j,k))*TWOPIIMG)**2.0_pReal)
|
||||
enddo; enddo
|
||||
|
||||
err_div_RMS = sqrt(err_div_RMS)*wgt ! RMS in real space calculated with Parsevals theorem from Fourier space
|
||||
Utilities_divergenceRMS = err_div_RMS ! criterion to stop iterations
|
||||
Utilities_divergenceRMS = sqrt(Utilities_divergenceRMS) *wgt ! RMS in real space calculated with Parsevals theorem from Fourier space
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! calculate additional divergence criteria and report
|
||||
|
|
@ -474,39 +450,30 @@ real(pReal) function Utilities_divergenceRMS()
|
|||
end function Utilities_divergenceRMS
|
||||
|
||||
|
||||
function Utilities_stressBC(rot_BC,mask_stressVector,C)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calculates mask compliance
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function Utilities_maskedCompliance(rot_BC,mask_stressVector,C)
|
||||
|
||||
real(pReal), dimension(3,3,3,3) :: Utilities_maskedCompliance
|
||||
real(pReal), dimension(3,3,3,3), intent(in) :: C
|
||||
integer(pInt) :: i, j, k, m, n
|
||||
real(pReal), dimension(3,3), intent(in) :: rot_BC
|
||||
logical, dimension(9), intent(in) :: mask_stressVector
|
||||
real(pReal), dimension(3,3,3,3) :: C_lastInc
|
||||
real(pReal), dimension(9,9) :: temp99_Real
|
||||
integer(pInt) :: size_reduced = 0_pInt
|
||||
real(pReal), dimension(:,:), allocatable :: s_reduced, c_reduced ! reduced compliance and stiffness (only for stress BC)
|
||||
logical :: errmatinv
|
||||
|
||||
real(pReal), dimension(3,3,3,3) :: Utilities_stressBC
|
||||
real(pReal), dimension(3,3,3,3), intent(in) :: C
|
||||
integer(pInt) :: i, j, k, m, n
|
||||
real(pReal), dimension(3,3), intent(in) :: rot_BC
|
||||
logical, dimension(9), intent(in) :: mask_stressVector
|
||||
real(pReal), dimension(3,3,3,3) :: C_lastInc
|
||||
real(pReal), dimension(9,9) :: temp99_Real
|
||||
integer(pInt) :: size_reduced = 0_pInt
|
||||
real(pReal), dimension(:,:), allocatable :: s_reduced, c_reduced ! reduced compliance and stiffness (only for stress BC)
|
||||
logical :: errmatinv
|
||||
|
||||
size_reduced = count(mask_stressVector)
|
||||
allocate (c_reduced(size_reduced,size_reduced), source =0.0_pReal)
|
||||
allocate (s_reduced(size_reduced,size_reduced), source =0.0_pReal)
|
||||
|
||||
C_lastInc = math_rotate_forward3333(C,rot_BC) ! calculate stiffness from former inc
|
||||
temp99_Real = math_Plain3333to99(C_lastInc)
|
||||
k = 0_pInt ! build reduced stiffness
|
||||
do n = 1_pInt,9_pInt
|
||||
if(mask_stressVector(n)) then
|
||||
k = k + 1_pInt
|
||||
j = 0_pInt
|
||||
do m = 1_pInt,9_pInt
|
||||
if(mask_stressVector(m)) then
|
||||
j = j + 1_pInt
|
||||
c_reduced(k,j) = temp99_Real(n,m)
|
||||
endif; enddo; endif; enddo
|
||||
call math_invert(size_reduced, c_reduced, s_reduced, i, errmatinv) ! invert reduced stiffness
|
||||
if(errmatinv) call IO_error(error_ID=400_pInt)
|
||||
temp99_Real = 0.0_pReal ! build full compliance
|
||||
k = 0_pInt
|
||||
size_reduced = count(mask_stressVector)
|
||||
if(size_reduced > 0_pInt )then
|
||||
allocate (c_reduced(size_reduced,size_reduced), source =0.0_pReal)
|
||||
allocate (s_reduced(size_reduced,size_reduced), source =0.0_pReal)
|
||||
|
||||
C_lastInc = math_rotate_forward3333(C,rot_BC) ! calculate stiffness from former inc
|
||||
temp99_Real = math_Plain3333to99(C_lastInc)
|
||||
k = 0_pInt ! build reduced stiffness
|
||||
do n = 1_pInt,9_pInt
|
||||
if(mask_stressVector(n)) then
|
||||
k = k + 1_pInt
|
||||
|
|
@ -514,13 +481,32 @@ function Utilities_stressBC(rot_BC,mask_stressVector,C)
|
|||
do m = 1_pInt,9_pInt
|
||||
if(mask_stressVector(m)) then
|
||||
j = j + 1_pInt
|
||||
temp99_Real(n,m) = s_reduced(k,j)
|
||||
endif; enddo; endif; enddo
|
||||
Utilities_stressBC = math_Plain99to3333(temp99_Real)
|
||||
c_reduced(k,j) = temp99_Real(n,m)
|
||||
endif; enddo; endif; enddo
|
||||
call math_invert(size_reduced, c_reduced, s_reduced, i, errmatinv) ! invert reduced stiffness
|
||||
if(errmatinv) call IO_error(error_ID=400_pInt)
|
||||
temp99_Real = 0.0_pReal ! build full compliance
|
||||
k = 0_pInt
|
||||
do n = 1_pInt,9_pInt
|
||||
if(mask_stressVector(n)) then
|
||||
k = k + 1_pInt
|
||||
j = 0_pInt
|
||||
do m = 1_pInt,9_pInt
|
||||
if(mask_stressVector(m)) then
|
||||
j = j + 1_pInt
|
||||
temp99_Real(n,m) = s_reduced(k,j)
|
||||
endif; enddo; endif; enddo
|
||||
deallocate(c_reduced)
|
||||
deallocate(s_reduced)
|
||||
else
|
||||
temp99_real = 0.0_pReal
|
||||
endif
|
||||
|
||||
end function Utilities_stressBC
|
||||
Utilities_maskedCompliance = math_Plain99to3333(temp99_Real)
|
||||
|
||||
subroutine Utilities_constitutiveResponse(coordinates,F,F_lastInc,temperature,timeinc,&
|
||||
end function Utilities_maskedCompliance
|
||||
|
||||
subroutine Utilities_constitutiveResponse(coordinates,F_lastInc,F,temperature,timeinc,&
|
||||
P,C,P_av,ForwardData,rotation_BC)
|
||||
use debug, only: &
|
||||
debug_reset, &
|
||||
|
|
@ -549,6 +535,7 @@ subroutine Utilities_constitutiveResponse(coordinates,F,F_lastInc,temperature,ti
|
|||
else
|
||||
CPFEM_mode = 2_pInt
|
||||
endif
|
||||
|
||||
write(6,'(a)') ''
|
||||
write(6,'(a)') '... update stress field P(F) .....................................'
|
||||
ielem = 0_pInt
|
||||
|
|
@ -583,6 +570,7 @@ subroutine Utilities_constitutiveResponse(coordinates,F,F_lastInc,temperature,ti
|
|||
|
||||
end subroutine Utilities_constitutiveResponse
|
||||
|
||||
|
||||
subroutine Utilities_destroy()
|
||||
|
||||
implicit none
|
||||
|
|
|
|||
Loading…
Reference in New Issue