Merge remote-tracking branch 'origin/development' into untangle-homog-phase
This commit is contained in:
Martin Diehl
commit
5e9162b073
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@ -209,7 +209,7 @@ grid_performance:
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- make -j2 all install
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- export PATH=${PWD}/bin:${PATH}
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- cd $(mktemp -d)
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- git clone -q git@git.damask.mpie.de:damask/performance.git .
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- git clone -q git@git.damask.mpie.de:damask/statistics.git .
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- ./measure_performance.py --input_dir ${CI_PROJECT_DIR}/examples/grid --tag ${CI_COMMIT_SHA}
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- >
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if [ ${CI_COMMIT_BRANCH} == development ]; then
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@ -222,7 +222,7 @@ update_plots:
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stage: statistics
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script:
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- cd $(mktemp -d)
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- git clone -q git@git.damask.mpie.de:damask/performance.git .
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- git clone -q git@git.damask.mpie.de:damask/statistics.git .
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- ./plot_commithistory.py --color green -n 5 -N 100
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- ./plot_commithistory.py --color green -n 5 -N 1000
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- ./plot_commithistory.py --color green -n 5 -N 10000
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|
|
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2
PRIVATE
2
PRIVATE
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|
@ -1 +1 @@
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Subproject commit 39853f7d8fb06bb0c83aed5083212bcfd5b52a57
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Subproject commit 162106e6379d484ee101981c66e3f159d2f8821a
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@ -25,30 +25,40 @@ homogenization:
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stepIncrease: 1.5 # increase of next substep size when previous substep converged in homogenization (value higher than 1)
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nMPstate: 10 # materialpoint state loop limit
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grid:
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eps_div_atol: 1.0e-3 # absolute tolerance for fulfillment of stress equilibrium
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eps_div_rtol: 5.0e-4 # relative tolerance for fulfillment of stress equilibrium
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eps_curl_atol: 1.0e-12 # absolute tolerance for fulfillment of strain compatibility
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||||
eps_curl_rtol: 5.0e-4 # relative tolerance for fulfillment of strain compatibility
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eps_stress_atol: 1.0e+3 # absolute tolerance for fulfillment of stress BC
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eps_stress_rtol: 0.01 # relative tolerance for fulfillment of stress BC
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eps_damage_atol: 1.0e-2 # absolute tolerance for damage evolution
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eps_damage_rtol: 1.0e-6 # relative tolerance for damage evolution
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eps_thermal_atol: 1.0e-2 # absolute tolerance for thermal equilibrium
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eps_thermal_rtol: 1.0e-6 # relative tolerance for thermal equilibrium
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itmax: 250 # Maximum iteration number
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itmin: 2 # Minimum iteration number
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fftw_timelimit: -1.0 # timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit
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fftw_plan_mode: FFTW_PATIENT # reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag
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maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
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maxStaggeredIter: 10 # max number of field level staggered iterations
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memory_efficient: 1 # Precalculate Gamma-operator (81 double per point)
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update_gamma: false # Update Gamma-operator with current dPdF (not possible if memory_efficient=1)
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divergence_correction: 2 # Use size-independent divergence criterion
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derivative: continuous # Approximation used for derivatives in Fourier space
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petsc_options: -snes_type ngmres -snes_ngmres_anderson # PetSc solver options
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alpha: 1.0 # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme
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beta: 1.0 # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme
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solver:
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grid:
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N_staggered_iter_max: 10 # max number of field level staggered iterations
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N_cutback_max: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
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damage:
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N_iter_max: 100 # maximum iteration number
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eps_abs_phi: 1.0e-2 # absolute tolerance for damage evolution
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eps_rel_phi: 1.0e-6 # relative tolerance for damage evolution
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thermal:
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N_iter_max: 100 # maximum iteration number
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eps_abs_T: 1.0e-2 # absolute tolerance for thermal equilibrium
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eps_rel_T: 1.0e-6 # relative tolerance for thermal equilibrium
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mechanical:
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eps_abs_div(P): 1.0e-4 # absolute tolerance for fulfillment of stress equilibrium
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eps_rel_div(P): 5.0e-4 # relative tolerance for fulfillment of stress equilibrium
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eps_abs_P: 1.0e3 # absolute tolerance for fulfillment of stress BC
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eps_rel_P: 1.0e-3 # relative tolerance for fulfillment of stress BC
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N_iter_min: 1 # minimum iteration number
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N_iter_max: 100 # maximum iteration number
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update_gamma: false # Update Gamma-operator with current dPdF (not possible if memory_efficient=1)
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FFT:
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memory_efficient: True # Precalculate Gamma-operator (81 double per point)
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divergence_correction: size+grid # Use size-independent divergence criterion
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derivative: continuous # Approximation used for derivatives in Fourier space
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FFTW_plan_mode: FFTW_MEASURE # planing-rigor flag, see manual on www.fftw.org
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FFTW_timelimit: -1.0 # timelimit of plan creation for FFTW, see manual on www.fftw.org. -1.0: disable timelimit
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PETSc_options: -snes_type ngmres -snes_ngmres_anderson # PETSc solver options
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alpha: 1.0 # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme
|
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beta: 1.0 # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme
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eps_abs_curl(F): 1.0e-10 # absolute tolerance for fulfillment of strain compatibility
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eps_rel_curl(F): 5.0e-4 # relative tolerance for fulfillment of strain compatibility
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mesh:
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maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
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|
|
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@ -1,3 +1,5 @@
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grid:
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itmin: 4
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itmax: 40
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solver:
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grid:
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mechanical:
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N_iter_min: 4
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N_iter_max: 40
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|
|
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57
src/CLI.f90
57
src/CLI.f90
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@ -74,7 +74,7 @@ subroutine CLI_init()
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print'(a)', achar(27)//'[31m'
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print'(1x,a,/)', 'debug version - debug version - debug version - debug version - debug version'
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#else
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print'(a)', achar(27)//'[94m'
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print'(a)', achar(27)//'[1;94m'
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#endif
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print'(1x,a)', ' _/_/_/ _/_/ _/ _/ _/_/ _/_/_/ _/ _/ _/_/_/'
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print'(1x,a)', ' _/ _/ _/ _/ _/_/ _/_/ _/ _/ _/ _/ _/ _/'
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@ -158,48 +158,34 @@ subroutine CLI_init()
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print'(1x,a,/)',' Prints this message and exits'
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call quit(0) ! normal Termination
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case ('-g', '--geom', '--geometry')
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if (.not. hasArg) print'(/,1x,a)', 'ERROR: missing argument for --geom'
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if (.not. hasArg) call IO_error(610,ext_msg='--geom')
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geomArg = getArg(i+1)
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case ('-l', '--load', '--loadcase')
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if (.not. hasArg) print'(/,1x,a)', 'ERROR: missing argument for --load'
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if (.not. hasArg) call IO_error(610,ext_msg='--load')
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loadArg = getArg(i+1)
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case ('-m', '--material', '--materialconfig')
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if (.not. hasArg) print'(/,1x,a)', 'ERROR: missing argument for --material'
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if (.not. hasArg) call IO_error(610,ext_msg='--material')
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materialArg = getArg(i+1)
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case ('-n', '--numerics', '--numericsconfig')
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if (.not. hasArg) print'(/,1x,a)', 'ERROR: missing argument for --numerics'
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if (.not. hasArg) call IO_error(610,ext_msg='--numerics')
|
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numericsArg = getArg(i+1)
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case ('-j', '--job', '--jobname')
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if (.not. hasArg) print'(/,1x,a)', 'ERROR: missing argument for --jobname'
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if (.not. hasArg) call IO_error(610,ext_msg='--jobname')
|
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solverJobname = getArg(i+1)
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case ('-w', '--wd', '--workingdir', '--workingdirectory')
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if (.not. hasArg) print'(/,1x,a)', 'ERROR: missing argument for --workingdirectory'
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if (.not. hasArg) call IO_error(610,ext_msg='--workingdirectory')
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workingDirArg = getArg(i+1)
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case ('-r', '--rs', '--restart')
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if (.not. hasArg) print'(/,1x,a)', 'ERROR: missing argument for --restart'
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if (.not. hasArg) call IO_error(610,ext_msg='--jobname')
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arg = getArg(i+1)
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read(arg,*,iostat=stat) CLI_restartInc
|
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if (CLI_restartInc < 0 .or. stat /= 0) then
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print'(/,1x,a)', 'ERROR: could not parse restart increment: '//trim(arg)
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call quit(1)
|
||||
end if
|
||||
if (CLI_restartInc < 0 .or. stat /= 0) call IO_error(611,ext_msg=arg)
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end select
|
||||
end do
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||||
if (.not. allocated(loadArg)) then
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||||
print'(/,1x,a)', 'Error: no load case specified (-h for help)'
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call quit(1)
|
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end if
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if (.not. allocated(geomArg)) then
|
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print'(/,1x,a)', 'Error: no geometry specified (-h for help)'
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call quit(1)
|
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end if
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|
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if (.not. allocated(materialArg)) then
|
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print'(/,1x,a)', 'Error: no material configuration specified (-h for help)'
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call quit(1)
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end if
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if (.not. allocated(geomArg)) call IO_error(612,ext_msg='--geom')
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if (.not. allocated(loadArg)) call IO_error(612,ext_msg='--load')
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if (.not. allocated(materialArg)) call IO_error(612,ext_msg='--material')
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call setWorkingDirectory(trim(workingDirArg))
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CLI_geomFile = getPathRelCWD(geomArg,'geometry')
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|
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@ -211,8 +197,7 @@ subroutine CLI_init()
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if (.not. allocated(solverJobname)) then
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solverJobname = jobname(CLI_geomFile,CLI_loadFile,CLI_materialFile,CLI_numericsFile)
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elseif (scan(solverJobname,'/') > 0) then
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print'(/,1x,a)', 'ERROR: JOBNAME must not contain any slashes'
|
||||
call quit(1)
|
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call IO_error(630)
|
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endif
|
||||
|
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commandLine = getArg(-1)
|
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|
|
@ -272,9 +257,6 @@ subroutine setWorkingDirectory(workingDirectoryArg)
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character(len=*), intent(in) :: workingDirectoryArg !< working directory argument
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character(len=:), allocatable :: workingDirectory
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||||
|
||||
logical :: error
|
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external :: quit
|
||||
|
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|
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absolutePath: if (workingDirectoryArg(1:1) == '/') then
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workingDirectory = workingDirectoryArg
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|
|
@ -284,11 +266,7 @@ subroutine setWorkingDirectory(workingDirectoryArg)
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end if absolutePath
|
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|
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workingDirectory = trim(normpath(workingDirectory))
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error = setCWD(trim(workingDirectory))
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||||
if (error) then
|
||||
print'(1x,a)', 'ERROR: invalid working directory: '//trim(workingDirectory)
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||||
call quit(1)
|
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end if
|
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if (setCWD(trim(workingDirectory))) call IO_error(640,ext_msg=workingDirectory)
|
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|
||||
end subroutine setWorkingDirectory
|
||||
|
||||
|
|
@ -344,7 +322,6 @@ function getPathRelCWD(path,fileType)
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|||
character(len=*), intent(in) :: fileType
|
||||
|
||||
logical :: file_exists
|
||||
external :: quit
|
||||
|
||||
|
||||
getPathRelCWD = trim(path)
|
||||
|
|
@ -352,10 +329,7 @@ function getPathRelCWD(path,fileType)
|
|||
getPathRelCWD = trim(relpath(getPathRelCWD,getCWD()))
|
||||
|
||||
inquire(file=getPathRelCWD, exist=file_exists)
|
||||
if (.not. file_exists) then
|
||||
print'(/,1x,a)', 'ERROR: '//fileType//' file does not exist: '//trim(getPathRelCWD)
|
||||
call quit(1)
|
||||
end if
|
||||
if (.not. file_exists) call IO_error(100,ext_msg=fileType//' "'//trim(getPathRelCWD)//'"')
|
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|
||||
end function getPathRelCWD
|
||||
|
||||
|
|
@ -438,4 +412,5 @@ function relpath(path,start)
|
|||
|
||||
end function relpath
|
||||
|
||||
|
||||
end module CLI
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
# special flags for some files
|
||||
if(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
|
||||
# long lines for interaction matrix
|
||||
set_source_files_properties("lattice.f90" PROPERTIES COMPILE_FLAGS "-ffree-line-length-240")
|
||||
set_source_files_properties("crystal.f90" PROPERTIES COMPILE_FLAGS "-ffree-line-length-240")
|
||||
set_source_files_properties("parallelization.f90" PROPERTIES COMPILE_FLAGS "-ffree-line-length-none")
|
||||
endif()
|
||||
|
||||
|
|
|
|||
62
src/IO.f90
62
src/IO.f90
|
|
@ -11,6 +11,7 @@ module IO
|
|||
IO_STDERR => ERROR_UNIT
|
||||
|
||||
use prec
|
||||
use constants
|
||||
use misc
|
||||
|
||||
implicit none(type,external)
|
||||
|
|
@ -20,11 +21,8 @@ module IO
|
|||
IO_WHITESPACE = achar(44)//achar(32)//achar(9)//achar(10)//achar(13), & !< whitespace characters
|
||||
IO_QUOTES = "'"//'"'
|
||||
character, parameter, public :: &
|
||||
IO_EOL = new_line('DAMASK'), & !< end of line character
|
||||
IO_EOL = LF, & !< end of line character
|
||||
IO_COMMENT = '#'
|
||||
character, parameter :: &
|
||||
CR = achar(13), &
|
||||
LF = IO_EOL
|
||||
|
||||
public :: &
|
||||
IO_init, &
|
||||
|
|
@ -294,9 +292,6 @@ pure function IO_lc(str)
|
|||
character(len=*), intent(in) :: str !< string to convert
|
||||
character(len=len(str)) :: IO_lc
|
||||
|
||||
character(len=*), parameter :: LOWER = 'abcdefghijklmnopqrstuvwxyz'
|
||||
character(len=len(LOWER)), parameter :: UPPER = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ'
|
||||
|
||||
integer :: i,n
|
||||
|
||||
|
||||
|
|
@ -476,7 +471,7 @@ subroutine IO_error(error_ID,ext_msg,label1,ID1,label2,ID2)
|
|||
case (131)
|
||||
msg = 'hex lattice structure with invalid c/a ratio'
|
||||
case (132)
|
||||
msg = 'trans_lattice_structure not possible'
|
||||
msg = 'invalid parameters for transformation'
|
||||
case (134)
|
||||
msg = 'negative lattice parameter'
|
||||
case (135)
|
||||
|
|
@ -555,6 +550,18 @@ subroutine IO_error(error_ID,ext_msg,label1,ID1,label2,ID2)
|
|||
! user errors
|
||||
case (603)
|
||||
msg = 'invalid data for table'
|
||||
case (610)
|
||||
msg = 'missing argument for option'
|
||||
case (611)
|
||||
msg = 'could not parse restart increment'
|
||||
case (612)
|
||||
msg = 'missing option'
|
||||
case (630)
|
||||
msg = 'JOBNAME must not contain any slashes'
|
||||
case (640)
|
||||
msg = 'invalid working directory'
|
||||
|
||||
|
||||
|
||||
!------------------------------------------------------------------------------------------------
|
||||
! errors related to YAML data
|
||||
|
|
@ -622,9 +629,9 @@ subroutine IO_error(error_ID,ext_msg,label1,ID1,label2,ID2)
|
|||
end select
|
||||
|
||||
call panel('error',error_ID,msg, &
|
||||
ext_msg=ext_msg, &
|
||||
label1=label1,ID1=ID1, &
|
||||
label2=label2,ID2=ID2)
|
||||
ext_msg=ext_msg, &
|
||||
label1=label1,ID1=ID1, &
|
||||
label2=label2,ID2=ID2)
|
||||
call quit(9000+error_ID)
|
||||
|
||||
end subroutine IO_error
|
||||
|
|
@ -704,38 +711,43 @@ subroutine panel(paneltype,ID,msg,ext_msg,label1,ID1,label2,ID2)
|
|||
|
||||
character(len=pSTRLEN) :: formatString
|
||||
integer, parameter :: panelwidth = 69
|
||||
character(len=:), allocatable :: msg_,ID_,msg1,msg2
|
||||
character(len=*), parameter :: DIVIDER = repeat('─',panelwidth)
|
||||
|
||||
|
||||
if (.not. present(label1) .and. present(ID1)) error stop 'missing label for value 1'
|
||||
if (.not. present(label2) .and. present(ID2)) error stop 'missing label for value 2'
|
||||
if ( present(label1) .and. .not. present(ID1)) error stop 'missing value for label 1'
|
||||
if ( present(label2) .and. .not. present(ID2)) error stop 'missing value for label 2'
|
||||
|
||||
ID_ = IO_intAsStr(ID)
|
||||
if (present(label1)) msg1 = label1
|
||||
if (present(label2)) msg2 = label2
|
||||
if (present(ID1)) msg1 = msg1//' '//IO_intAsStr(ID1)
|
||||
if (present(ID2)) msg2 = msg2//' '//IO_intAsStr(ID2)
|
||||
|
||||
if (paneltype == 'error') msg_ = achar(27)//'[31m'//trim(msg)//achar(27)//'[0m'
|
||||
if (paneltype == 'warning') msg_ = achar(27)//'[33m'//trim(msg)//achar(27)//'[0m'
|
||||
!$OMP CRITICAL (write2out)
|
||||
write(IO_STDERR,'(/,a)') ' ┌'//DIVIDER//'┐'
|
||||
write(formatString,'(a,i2,a)') '(a,24x,a,',max(1,panelwidth-24-len_trim(paneltype)),'x,a)'
|
||||
write(IO_STDERR,formatString) ' │',trim(paneltype), '│'
|
||||
write(formatString,'(a,i2,a)') '(a,24x,i3,',max(1,panelwidth-24-3),'x,a)'
|
||||
write(IO_STDERR,formatString) ' │',ID, '│'
|
||||
write(formatString,'(a,i2,a)') '(a,24x,a,1x,i0,',max(1,panelwidth-24-len_trim(paneltype)-1-len_trim(ID_)),'x,a)'
|
||||
write(IO_STDERR,formatString) ' │',trim(paneltype),ID, '│'
|
||||
write(IO_STDERR,'(a)') ' ├'//DIVIDER//'┤'
|
||||
write(formatString,'(a,i3.3,a,i3.3,a)') '(1x,a4,a',max(1,len_trim(msg)),',',&
|
||||
write(formatString,'(a,i3.3,a,i3.3,a)') '(1x,a4,a',max(1,len_trim(msg_)),',',&
|
||||
max(1,panelwidth+3-len_trim(msg)-4),'x,a)'
|
||||
write(IO_STDERR,formatString) '│ ',trim(msg), '│'
|
||||
write(IO_STDERR,formatString) '│ ',trim(msg_), '│'
|
||||
if (present(ext_msg)) then
|
||||
write(formatString,'(a,i3.3,a,i3.3,a)') '(1x,a4,a',max(1,len_trim(ext_msg)),',',&
|
||||
max(1,panelwidth+3-len_trim(ext_msg)-4),'x,a)'
|
||||
write(IO_STDERR,formatString) '│ ',trim(ext_msg), '│'
|
||||
end if
|
||||
if (present(label1)) then
|
||||
write(formatString,'(a,i3.3,a,i3.3,a)') '(1x,a7,a',max(1,len_trim(label1)),',i9,',&
|
||||
max(1,panelwidth+3-len_trim(label1)-9-7),'x,a)'
|
||||
write(IO_STDERR,formatString) '│ at ',trim(label1),ID1, '│'
|
||||
write(formatString,'(a,i3.3,a,i3.3,a)') '(1x,a7,a',max(1,len_trim(msg1)),',',&
|
||||
max(1,panelwidth+3-len_trim(msg1)-7),'x,a)'
|
||||
write(IO_STDERR,formatString) '│ at ',trim(msg1), '│'
|
||||
end if
|
||||
if (present(label2)) then
|
||||
write(formatString,'(a,i3.3,a,i3.3,a)') '(1x,a7,a',max(1,len_trim(label2)),',i9,',&
|
||||
max(1,panelwidth+3-len_trim(label2)-9-7),'x,a)'
|
||||
write(IO_STDERR,formatString) '│ at ',trim(label2),ID2, '│'
|
||||
write(formatString,'(a,i3.3,a,i3.3,a)') '(1x,a7,a',max(1,len_trim(msg2)),',',&
|
||||
max(1,panelwidth+3-len_trim(msg2)-7),'x,a)'
|
||||
write(IO_STDERR,formatString) '│ at ',trim(msg2), '│'
|
||||
end if
|
||||
write(formatString,'(a,i2.2,a)') '(a,',max(1,panelwidth),'x,a)'
|
||||
write(IO_STDERR,formatString) ' │', '│'
|
||||
|
|
|
|||
|
|
@ -142,8 +142,8 @@ end function solverIsSymmetric
|
|||
end module DAMASK_interface
|
||||
|
||||
#include "../parallelization.f90"
|
||||
#include "../misc.f90"
|
||||
#include "../constants.f90"
|
||||
#include "../misc.f90"
|
||||
#include "../IO.f90"
|
||||
#include "../YAML_types.f90"
|
||||
#include "../YAML_parse.f90"
|
||||
|
|
@ -155,7 +155,7 @@ end module DAMASK_interface
|
|||
#include "../rotations.f90"
|
||||
#include "../polynomials.f90"
|
||||
#include "../tables.f90"
|
||||
#include "../lattice.f90"
|
||||
#include "../crystal.f90"
|
||||
#include "element.f90"
|
||||
#include "../geometry_plastic_nonlocal.f90"
|
||||
#include "../discretization.f90"
|
||||
|
|
|
|||
|
|
@ -16,7 +16,7 @@ module materialpoint_Marc
|
|||
use rotations
|
||||
use polynomials
|
||||
use tables
|
||||
use lattice
|
||||
use crystal
|
||||
use material
|
||||
use phase
|
||||
use homogenization
|
||||
|
|
@ -75,7 +75,7 @@ subroutine materialpoint_initAll()
|
|||
call rotations_init()
|
||||
call polynomials_init()
|
||||
call tables_init()
|
||||
call lattice_init()
|
||||
call crystal_init()
|
||||
call discretization_Marc_init()
|
||||
call material_init(.false.)
|
||||
call phase_init()
|
||||
|
|
|
|||
|
|
@ -13,4 +13,11 @@ module constants
|
|||
K_B = 1.380649e-23_pREAL, & !< Boltzmann constant in J/Kelvin (https://doi.org/10.1351/goldbook)
|
||||
N_A = 6.02214076e23_pREAL !< Avogadro constant in 1/mol (https://doi.org/10.1351/goldbook)
|
||||
|
||||
character, parameter :: &
|
||||
CR = achar(13), &
|
||||
LF = new_line('DAMASK')
|
||||
|
||||
character(len=*), parameter :: LOWER = 'abcdefghijklmnopqrstuvwxyz'
|
||||
character(len=len(LOWER)), parameter :: UPPER = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ'
|
||||
|
||||
end module constants
|
||||
|
|
|
|||
|
|
@ -3,10 +3,10 @@
|
|||
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @brief contains lattice definitions including Schmid matrices for slip, twin, trans,
|
||||
! and cleavage as well as interaction among the various systems
|
||||
!> @brief Contains crystal definitions including Schmid matrices for slip, twin, trans,
|
||||
! and cleavage as well as interaction among the various systems.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module lattice
|
||||
module crystal
|
||||
use prec
|
||||
use misc
|
||||
use IO
|
||||
|
|
@ -80,7 +80,7 @@ module lattice
|
|||
],pREAL),shape(CF_SYSTEMTWIN)) !< cF twin systems
|
||||
|
||||
integer, dimension(2,CF_NTWIN), parameter, public :: &
|
||||
lattice_CF_TWINNUCLEATIONSLIPPAIR = reshape( [&
|
||||
crystal_CF_TWINNUCLEATIONSLIPPAIR = reshape( [&
|
||||
2,3, &
|
||||
1,3, &
|
||||
1,2, &
|
||||
|
|
@ -93,7 +93,7 @@ module lattice
|
|||
11,12, &
|
||||
10,12, &
|
||||
10,11 &
|
||||
],shape(lattice_CF_TWINNUCLEATIONSLIPPAIR))
|
||||
],shape(crystal_CF_TWINNUCLEATIONSLIPPAIR))
|
||||
|
||||
real(pREAL), dimension(3+3,CF_NCLEAVAGE), parameter :: &
|
||||
CF_SYSTEMCLEAVAGE = reshape(real([&
|
||||
|
|
@ -367,60 +367,60 @@ module lattice
|
|||
],pREAL),shape(TI_SYSTEMSLIP)) !< tI slip systems for c/a = 0.5456 (Sn), sorted by Bieler 2009 (https://doi.org/10.1007/s11664-009-0909-x)
|
||||
|
||||
|
||||
interface lattice_forestProjection_edge
|
||||
interface crystal_forestProjection_edge
|
||||
module procedure slipProjection_transverse
|
||||
end interface lattice_forestProjection_edge
|
||||
end interface crystal_forestProjection_edge
|
||||
|
||||
interface lattice_forestProjection_screw
|
||||
interface crystal_forestProjection_screw
|
||||
module procedure slipProjection_direction
|
||||
end interface lattice_forestProjection_screw
|
||||
end interface crystal_forestProjection_screw
|
||||
|
||||
public :: &
|
||||
lattice_init, &
|
||||
lattice_isotropic_nu, &
|
||||
lattice_isotropic_mu, &
|
||||
lattice_symmetrize_33, &
|
||||
lattice_symmetrize_C66, &
|
||||
lattice_SchmidMatrix_slip, &
|
||||
lattice_SchmidMatrix_twin, &
|
||||
lattice_SchmidMatrix_trans, &
|
||||
lattice_SchmidMatrix_cleavage, &
|
||||
lattice_nonSchmidMatrix, &
|
||||
lattice_interaction_SlipBySlip, &
|
||||
lattice_interaction_TwinByTwin, &
|
||||
lattice_interaction_TransByTrans, &
|
||||
lattice_interaction_SlipByTwin, &
|
||||
lattice_interaction_SlipByTrans, &
|
||||
lattice_interaction_TwinBySlip, &
|
||||
lattice_characteristicShear_Twin, &
|
||||
lattice_C66_twin, &
|
||||
lattice_C66_trans, &
|
||||
lattice_forestProjection_edge, &
|
||||
lattice_forestProjection_screw, &
|
||||
lattice_slip_normal, &
|
||||
lattice_slip_direction, &
|
||||
lattice_slip_transverse, &
|
||||
lattice_labels_slip, &
|
||||
lattice_labels_twin
|
||||
crystal_init, &
|
||||
crystal_isotropic_nu, &
|
||||
crystal_isotropic_mu, &
|
||||
crystal_symmetrize_33, &
|
||||
crystal_symmetrize_C66, &
|
||||
crystal_SchmidMatrix_slip, &
|
||||
crystal_SchmidMatrix_twin, &
|
||||
crystal_SchmidMatrix_trans, &
|
||||
crystal_SchmidMatrix_cleavage, &
|
||||
crystal_nonSchmidMatrix, &
|
||||
crystal_interaction_SlipBySlip, &
|
||||
crystal_interaction_TwinByTwin, &
|
||||
crystal_interaction_TransByTrans, &
|
||||
crystal_interaction_SlipByTwin, &
|
||||
crystal_interaction_SlipByTrans, &
|
||||
crystal_interaction_TwinBySlip, &
|
||||
crystal_characteristicShear_Twin, &
|
||||
crystal_C66_twin, &
|
||||
crystal_C66_trans, &
|
||||
crystal_forestProjection_edge, &
|
||||
crystal_forestProjection_screw, &
|
||||
crystal_slip_normal, &
|
||||
crystal_slip_direction, &
|
||||
crystal_slip_transverse, &
|
||||
crystal_labels_slip, &
|
||||
crystal_labels_twin
|
||||
|
||||
contains
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Run self test.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine lattice_init()
|
||||
subroutine crystal_init()
|
||||
|
||||
print'(/,1x,a)', '<<<+- lattice init -+>>>'; flush(IO_STDOUT)
|
||||
print'(/,1x,a)', '<<<+- crystal init -+>>>'; flush(IO_STDOUT)
|
||||
|
||||
call selfTest()
|
||||
|
||||
end subroutine lattice_init
|
||||
end subroutine crystal_init
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Characteristic shear for twinning
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(characteristicShear)
|
||||
function crystal_characteristicShear_Twin(Ntwin,lattice,CoverA) result(characteristicShear)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -470,7 +470,7 @@ function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(character
|
|||
characteristicShear(a) = 0.5_pREAL*sqrt(2.0_pREAL)
|
||||
case('hP')
|
||||
if (cOverA < 1.0_pREAL .or. cOverA > 2.0_pREAL) &
|
||||
call IO_error(131,ext_msg='lattice_characteristicShear_Twin')
|
||||
call IO_error(131,ext_msg='crystal_characteristicShear_Twin')
|
||||
p = sum(HP_NTWINSYSTEM(1:f-1))+s
|
||||
select case(HP_SHEARTWIN(p)) ! from Christian & Mahajan 1995 p.29
|
||||
case (1) ! <-10.1>{10.2}
|
||||
|
|
@ -483,24 +483,24 @@ function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(character
|
|||
characteristicShear(a) = 2.0_pREAL*(cOverA**2-2.0_pREAL)/3.0_pREAL/cOverA
|
||||
end select
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_characteristicShear_Twin: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_characteristicShear_Twin: '//trim(lattice))
|
||||
end select
|
||||
end do mySystems
|
||||
end do myFamilies
|
||||
|
||||
end function lattice_characteristicShear_Twin
|
||||
end function crystal_characteristicShear_Twin
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Rotated elasticity matrices for twinning in 6x6-matrix notation
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_C66_twin(Ntwin,C66,lattice,CoverA)
|
||||
function crystal_C66_twin(Ntwin,C66,lattice,CoverA)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
real(pREAL), dimension(6,6), intent(in) :: C66 !< unrotated parent stiffness matrix
|
||||
real(pREAL), intent(in) :: cOverA !< c/a ratio
|
||||
real(pREAL), dimension(6,6,sum(Ntwin)) :: lattice_C66_twin
|
||||
real(pREAL), dimension(6,6,sum(Ntwin)) :: crystal_C66_twin
|
||||
|
||||
real(pREAL), dimension(3,3,sum(Ntwin)):: coordinateSystem
|
||||
type(tRotation) :: R
|
||||
|
|
@ -518,28 +518,28 @@ function lattice_C66_twin(Ntwin,C66,lattice,CoverA)
|
|||
coordinateSystem = buildCoordinateSystem(Ntwin,HP_NSLIPSYSTEM,HP_SYSTEMTWIN,&
|
||||
lattice,cOverA)
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_C66_twin: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_C66_twin: '//trim(lattice))
|
||||
end select
|
||||
|
||||
do i = 1, sum(Ntwin)
|
||||
call R%fromAxisAngle([coordinateSystem(1:3,2,i),PI],P=1) ! ToDo: Why always 180 deg?
|
||||
lattice_C66_twin(1:6,1:6,i) = R%rotStiffness(C66)
|
||||
crystal_C66_twin(1:6,1:6,i) = R%rotStiffness(C66)
|
||||
end do
|
||||
|
||||
end function lattice_C66_twin
|
||||
end function crystal_C66_twin
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Rotated elasticity matrices for transformation in 6x6-matrix notation
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
|
||||
function crystal_C66_trans(Ntrans,C_parent66,crystal_target, &
|
||||
cOverA_trans,a_cF,a_cI)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
|
||||
character(len=*), intent(in) :: lattice_target !< Bravais lattice (Pearson symbol)
|
||||
character(len=*), intent(in) :: crystal_target !< Bravais lattice (Pearson symbol)
|
||||
real(pREAL), dimension(6,6), intent(in) :: C_parent66
|
||||
real(pREAL), optional, intent(in) :: cOverA_trans, a_cF, a_cI
|
||||
real(pREAL), dimension(6,6,sum(Ntrans)) :: lattice_C66_trans
|
||||
real(pREAL), dimension(6,6,sum(Ntrans)) :: crystal_C66_trans
|
||||
|
||||
real(pREAL), dimension(6,6) :: C_bar66, C_target_unrotated66
|
||||
real(pREAL), dimension(3,3,sum(Ntrans)) :: Q,S
|
||||
|
|
@ -548,11 +548,11 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! elasticity matrix of the target phase in cube orientation
|
||||
if (lattice_target == 'hP' .and. present(cOverA_trans)) then
|
||||
if (crystal_target == 'hP' .and. present(cOverA_trans)) then
|
||||
! https://doi.org/10.1063/1.1663858 eq. (16), eq. (18), eq. (19)
|
||||
! https://doi.org/10.1016/j.actamat.2016.07.032 eq. (47), eq. (48)
|
||||
if (cOverA_trans < 1.0_pREAL .or. cOverA_trans > 2.0_pREAL) &
|
||||
call IO_error(131,ext_msg='lattice_C66_trans: '//trim(lattice_target))
|
||||
call IO_error(131,ext_msg='crystal_C66_trans: '//trim(crystal_target))
|
||||
C_bar66(1,1) = (C_parent66(1,1) + C_parent66(1,2) + 2.0_pREAL*C_parent66(4,4))/2.0_pREAL
|
||||
C_bar66(1,2) = (C_parent66(1,1) + 5.0_pREAL*C_parent66(1,2) - 2.0_pREAL*C_parent66(4,4))/6.0_pREAL
|
||||
C_bar66(3,3) = (C_parent66(1,1) + 2.0_pREAL*C_parent66(1,2) + 4.0_pREAL*C_parent66(4,4))/3.0_pREAL
|
||||
|
|
@ -566,13 +566,13 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
|
|||
C_target_unrotated66(1,3) = C_bar66(1,3)
|
||||
C_target_unrotated66(3,3) = C_bar66(3,3)
|
||||
C_target_unrotated66(4,4) = C_bar66(4,4) - C_bar66(1,4)**2/(0.5_pREAL*(C_bar66(1,1) - C_bar66(1,2)))
|
||||
C_target_unrotated66 = lattice_symmetrize_C66(C_target_unrotated66,'hP')
|
||||
elseif (lattice_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then
|
||||
C_target_unrotated66 = crystal_symmetrize_C66(C_target_unrotated66,'hP')
|
||||
elseif (crystal_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then
|
||||
if (a_cI <= 0.0_pREAL .or. a_cF <= 0.0_pREAL) &
|
||||
call IO_error(134,ext_msg='lattice_C66_trans: '//trim(lattice_target))
|
||||
call IO_error(134,ext_msg='crystal_C66_trans: '//trim(crystal_target))
|
||||
C_target_unrotated66 = C_parent66
|
||||
else
|
||||
call IO_error(137,ext_msg='lattice_C66_trans : '//trim(lattice_target))
|
||||
call IO_error(137,ext_msg='crystal_C66_trans : '//trim(crystal_target))
|
||||
end if
|
||||
|
||||
do i = 1,6
|
||||
|
|
@ -584,10 +584,10 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
|
|||
|
||||
do i = 1,sum(Ntrans)
|
||||
call R%fromMatrix(Q(1:3,1:3,i))
|
||||
lattice_C66_trans(1:6,1:6,i) = R%rotStiffness(C_target_unrotated66)
|
||||
crystal_C66_trans(1:6,1:6,i) = R%rotStiffness(C_target_unrotated66)
|
||||
end do
|
||||
|
||||
end function lattice_C66_trans
|
||||
end function crystal_C66_trans
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -595,7 +595,7 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
|
|||
! https://doi.org/10.1016/j.actamat.2012.03.053, eq. (17)
|
||||
! https://doi.org/10.1016/j.actamat.2008.07.037, table 1
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSchmidMatrix)
|
||||
function crystal_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSchmidMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
|
||||
real(pREAL), dimension(:), intent(in) :: nonSchmidCoefficients !< non-Schmid coefficients for projections
|
||||
|
|
@ -608,11 +608,11 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
|
|||
integer :: i
|
||||
|
||||
|
||||
if (abs(sense) /= 1) error stop 'Sense in lattice_nonSchmidMatrix'
|
||||
if (abs(sense) /= 1) error stop 'Sense in crystal_nonSchmidMatrix'
|
||||
|
||||
coordinateSystem = buildCoordinateSystem(Nslip,CI_NSLIPSYSTEM,CI_SYSTEMSLIP,'cI',0.0_pREAL)
|
||||
coordinateSystem(1:3,1,1:sum(Nslip)) = coordinateSystem(1:3,1,1:sum(Nslip))*real(sense,pREAL) ! convert unidirectional coordinate system
|
||||
nonSchmidMatrix = lattice_SchmidMatrix_slip(Nslip,'cI',0.0_pREAL) ! Schmid contribution
|
||||
nonSchmidMatrix = crystal_SchmidMatrix_slip(Nslip,'cI',0.0_pREAL) ! Schmid contribution
|
||||
|
||||
do i = 1,sum(Nslip)
|
||||
direction = coordinateSystem(1:3,1,i)
|
||||
|
|
@ -635,7 +635,7 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
|
|||
+ nonSchmidCoefficients(6) * math_outer(direction, direction)
|
||||
end do
|
||||
|
||||
end function lattice_nonSchmidMatrix
|
||||
end function crystal_nonSchmidMatrix
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -644,7 +644,7 @@ end function lattice_nonSchmidMatrix
|
|||
!> @details https://doi.org/10.1016/j.actamat.2016.12.040 (cF: Tab S4-1, cI: Tab S5-1)
|
||||
!> @details https://doi.org/10.1016/j.ijplas.2014.06.010 (hP: Tab 3b)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(interactionMatrix)
|
||||
function crystal_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(interactionMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
|
||||
real(pREAL), dimension(:), intent(in) :: interactionValues !< values for slip-slip interaction
|
||||
|
|
@ -950,19 +950,19 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
|
|||
interactionTypes = TI_INTERACTIONSLIPSLIP
|
||||
NslipMax = TI_NSLIPSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_SlipBySlip: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_interaction_SlipBySlip: '//trim(lattice))
|
||||
end select
|
||||
|
||||
interactionMatrix = buildInteraction(Nslip,Nslip,NslipMax,NslipMax,interactionValues,interactionTypes)
|
||||
|
||||
end function lattice_interaction_SlipBySlip
|
||||
end function crystal_interaction_SlipBySlip
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Twin-twin interaction matrix
|
||||
!> details only active twin systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(interactionMatrix)
|
||||
function crystal_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(interactionMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
|
||||
real(pREAL), dimension(:), intent(in) :: interactionValues !< values for twin-twin interaction
|
||||
|
|
@ -1049,19 +1049,19 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(
|
|||
interactionTypes = HP_INTERACTIONTWINTWIN
|
||||
NtwinMax = HP_NTWINSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_TwinByTwin: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_interaction_TwinByTwin: '//trim(lattice))
|
||||
end select
|
||||
|
||||
interactionMatrix = buildInteraction(Ntwin,Ntwin,NtwinMax,NtwinMax,interactionValues,interactionTypes)
|
||||
|
||||
end function lattice_interaction_TwinByTwin
|
||||
end function crystal_interaction_TwinByTwin
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Trans-trans interaction matrix
|
||||
!> details only active trans systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_interaction_TransByTrans(Ntrans,interactionValues,lattice) result(interactionMatrix)
|
||||
function crystal_interaction_TransByTrans(Ntrans,interactionValues,lattice) result(interactionMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntrans !< number of active trans systems per family
|
||||
real(pREAL), dimension(:), intent(in) :: interactionValues !< values for trans-trans interaction
|
||||
|
|
@ -1091,19 +1091,19 @@ function lattice_interaction_TransByTrans(Ntrans,interactionValues,lattice) resu
|
|||
interactionTypes = CF_INTERACTIONTRANSTRANS
|
||||
NtransMax = CF_NTRANSSYSTEM
|
||||
else
|
||||
call IO_error(137,ext_msg='lattice_interaction_TransByTrans: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_interaction_TransByTrans: '//trim(lattice))
|
||||
end if
|
||||
|
||||
interactionMatrix = buildInteraction(Ntrans,Ntrans,NtransMax,NtransMax,interactionValues,interactionTypes)
|
||||
|
||||
end function lattice_interaction_TransByTrans
|
||||
end function crystal_interaction_TransByTrans
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Slip-twin interaction matrix
|
||||
!> details only active slip and twin systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) result(interactionMatrix)
|
||||
function crystal_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) result(interactionMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip, & !< number of active slip systems per family
|
||||
Ntwin !< number of active twin systems per family
|
||||
|
|
@ -1251,19 +1251,19 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r
|
|||
NslipMax = HP_NSLIPSYSTEM
|
||||
NtwinMax = HP_NTWINSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_SlipByTwin: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_interaction_SlipByTwin: '//trim(lattice))
|
||||
end select
|
||||
|
||||
interactionMatrix = buildInteraction(Nslip,Ntwin,NslipMax,NtwinMax,interactionValues,interactionTypes)
|
||||
|
||||
end function lattice_interaction_SlipByTwin
|
||||
end function crystal_interaction_SlipByTwin
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Slip-trans interaction matrix
|
||||
!> details only active slip and trans systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice) result(interactionMatrix)
|
||||
function crystal_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice) result(interactionMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip, & !< number of active slip systems per family
|
||||
Ntrans !< number of active trans systems per family
|
||||
|
|
@ -1304,19 +1304,19 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice)
|
|||
NslipMax = CF_NSLIPSYSTEM
|
||||
NtransMax = CF_NTRANSSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_SlipByTrans: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_interaction_SlipByTrans: '//trim(lattice))
|
||||
end select
|
||||
|
||||
interactionMatrix = buildInteraction(Nslip,Ntrans,NslipMax,NtransMax,interactionValues,interactionTypes)
|
||||
|
||||
end function lattice_interaction_SlipByTrans
|
||||
end function crystal_interaction_SlipByTrans
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Twin-slip interaction matrix
|
||||
!> details only active twin and slip systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) result(interactionMatrix)
|
||||
function crystal_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) result(interactionMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntwin, & !< number of active twin systems per family
|
||||
Nslip !< number of active slip systems per family
|
||||
|
|
@ -1380,19 +1380,19 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) r
|
|||
NtwinMax = HP_NTWINSYSTEM
|
||||
NslipMax = HP_NSLIPSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_TwinBySlip: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_interaction_TwinBySlip: '//trim(lattice))
|
||||
end select
|
||||
|
||||
interactionMatrix = buildInteraction(Ntwin,Nslip,NtwinMax,NslipMax,interactionValues,interactionTypes)
|
||||
|
||||
end function lattice_interaction_TwinBySlip
|
||||
end function crystal_interaction_TwinBySlip
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Schmid matrix for slip
|
||||
!> details only active slip systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_SchmidMatrix_slip(Nslip,lattice,cOverA) result(SchmidMatrix)
|
||||
function crystal_SchmidMatrix_slip(Nslip,lattice,cOverA) result(SchmidMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1419,7 +1419,7 @@ function lattice_SchmidMatrix_slip(Nslip,lattice,cOverA) result(SchmidMatrix)
|
|||
slipSystems = TI_SYSTEMSLIP
|
||||
case default
|
||||
allocate(NslipMax(0))
|
||||
call IO_error(137,ext_msg='lattice_SchmidMatrix_slip: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_SchmidMatrix_slip: '//trim(lattice))
|
||||
end select
|
||||
|
||||
if (any(NslipMax(1:size(Nslip)) - Nslip < 0)) &
|
||||
|
|
@ -1435,14 +1435,14 @@ function lattice_SchmidMatrix_slip(Nslip,lattice,cOverA) result(SchmidMatrix)
|
|||
error stop 'dilatational Schmid matrix for slip'
|
||||
end do
|
||||
|
||||
end function lattice_SchmidMatrix_slip
|
||||
end function crystal_SchmidMatrix_slip
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Schmid matrix for twinning
|
||||
!> details only active twin systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_SchmidMatrix_twin(Ntwin,lattice,cOverA) result(SchmidMatrix)
|
||||
function crystal_SchmidMatrix_twin(Ntwin,lattice,cOverA) result(SchmidMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1466,7 +1466,7 @@ function lattice_SchmidMatrix_twin(Ntwin,lattice,cOverA) result(SchmidMatrix)
|
|||
twinSystems = HP_SYSTEMTWIN
|
||||
case default
|
||||
allocate(NtwinMax(0))
|
||||
call IO_error(137,ext_msg='lattice_SchmidMatrix_twin: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_SchmidMatrix_twin: '//trim(lattice))
|
||||
end select
|
||||
|
||||
if (any(NtwinMax(1:size(Ntwin)) - Ntwin < 0)) &
|
||||
|
|
@ -1482,43 +1482,43 @@ function lattice_SchmidMatrix_twin(Ntwin,lattice,cOverA) result(SchmidMatrix)
|
|||
error stop 'dilatational Schmid matrix for twin'
|
||||
end do
|
||||
|
||||
end function lattice_SchmidMatrix_twin
|
||||
end function crystal_SchmidMatrix_twin
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Schmid matrix for transformation
|
||||
!> details only active twin systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_SchmidMatrix_trans(Ntrans,lattice_target,cOverA,a_cF,a_cI) result(SchmidMatrix)
|
||||
function crystal_SchmidMatrix_trans(Ntrans,crystal_target,cOverA,a_cF,a_cI) result(SchmidMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
|
||||
character(len=*), intent(in) :: lattice_target !< Bravais lattice (Pearson symbol)
|
||||
character(len=*), intent(in) :: crystal_target !< Bravais lattice (Pearson symbol)
|
||||
real(pREAL), optional, intent(in) :: cOverA, a_cI, a_cF
|
||||
real(pREAL), dimension(3,3,sum(Ntrans)) :: SchmidMatrix
|
||||
|
||||
real(pREAL), dimension(3,3,sum(Ntrans)) :: devNull
|
||||
|
||||
|
||||
if (lattice_target == 'hP' .and. present(cOverA)) then
|
||||
if (crystal_target == 'hP' .and. present(cOverA)) then
|
||||
if (cOverA < 1.0_pREAL .or. cOverA > 2.0_pREAL) &
|
||||
call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
|
||||
call IO_error(131,ext_msg='crystal_SchmidMatrix_trans: '//trim(crystal_target))
|
||||
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA=cOverA)
|
||||
else if (lattice_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then
|
||||
else if (crystal_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then
|
||||
if (a_cI <= 0.0_pREAL .or. a_cF <= 0.0_pREAL) &
|
||||
call IO_error(134,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
|
||||
call IO_error(134,ext_msg='crystal_SchmidMatrix_trans: '//trim(crystal_target))
|
||||
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,a_cF=a_cF,a_cI=a_cI)
|
||||
else
|
||||
call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
|
||||
call IO_error(131,ext_msg='crystal_SchmidMatrix_trans: '//trim(crystal_target))
|
||||
end if
|
||||
|
||||
end function lattice_SchmidMatrix_trans
|
||||
end function crystal_SchmidMatrix_trans
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Schmid matrix for cleavage
|
||||
!> details only active cleavage systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_SchmidMatrix_cleavage(Ncleavage,lattice,cOverA) result(SchmidMatrix)
|
||||
function crystal_SchmidMatrix_cleavage(Ncleavage,lattice,cOverA) result(SchmidMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ncleavage !< number of active cleavage systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1539,7 +1539,7 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,lattice,cOverA) result(SchmidMa
|
|||
cleavageSystems = CI_SYSTEMCLEAVAGE
|
||||
case default
|
||||
allocate(NcleavageMax(0))
|
||||
call IO_error(137,ext_msg='lattice_SchmidMatrix_cleavage: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_SchmidMatrix_cleavage: '//trim(lattice))
|
||||
end select
|
||||
|
||||
if (any(NcleavageMax(1:size(Ncleavage)) - Ncleavage < 0)) &
|
||||
|
|
@ -1555,13 +1555,13 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,lattice,cOverA) result(SchmidMa
|
|||
SchmidMatrix(1:3,1:3,3,i) = math_outer(coordinateSystem(1:3,2,i),coordinateSystem(1:3,2,i))
|
||||
end do
|
||||
|
||||
end function lattice_SchmidMatrix_cleavage
|
||||
end function crystal_SchmidMatrix_cleavage
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Slip direction of slip systems (|| b)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_slip_direction(Nslip,lattice,cOverA) result(d)
|
||||
function crystal_slip_direction(Nslip,lattice,cOverA) result(d)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1573,13 +1573,13 @@ function lattice_slip_direction(Nslip,lattice,cOverA) result(d)
|
|||
coordinateSystem = coordinateSystem_slip(Nslip,lattice,cOverA)
|
||||
d = coordinateSystem(1:3,1,1:sum(Nslip))
|
||||
|
||||
end function lattice_slip_direction
|
||||
end function crystal_slip_direction
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Normal direction of slip systems (|| n)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_slip_normal(Nslip,lattice,cOverA) result(n)
|
||||
function crystal_slip_normal(Nslip,lattice,cOverA) result(n)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1591,13 +1591,13 @@ function lattice_slip_normal(Nslip,lattice,cOverA) result(n)
|
|||
coordinateSystem = coordinateSystem_slip(Nslip,lattice,cOverA)
|
||||
n = coordinateSystem(1:3,2,1:sum(Nslip))
|
||||
|
||||
end function lattice_slip_normal
|
||||
end function crystal_slip_normal
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Transverse direction of slip systems (|| t = b x n)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_slip_transverse(Nslip,lattice,cOverA) result(t)
|
||||
function crystal_slip_transverse(Nslip,lattice,cOverA) result(t)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1609,14 +1609,14 @@ function lattice_slip_transverse(Nslip,lattice,cOverA) result(t)
|
|||
coordinateSystem = coordinateSystem_slip(Nslip,lattice,cOverA)
|
||||
t = coordinateSystem(1:3,3,1:sum(Nslip))
|
||||
|
||||
end function lattice_slip_transverse
|
||||
end function crystal_slip_transverse
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Labels of slip systems
|
||||
!> details only active slip systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_labels_slip(Nslip,lattice) result(labels)
|
||||
function crystal_labels_slip(Nslip,lattice) result(labels)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1640,7 +1640,7 @@ function lattice_labels_slip(Nslip,lattice) result(labels)
|
|||
NslipMax = TI_NSLIPSYSTEM
|
||||
slipSystems = TI_SYSTEMSLIP
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_labels_slip: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_labels_slip: '//trim(lattice))
|
||||
end select
|
||||
|
||||
if (any(NslipMax(1:size(Nslip)) - Nslip < 0)) &
|
||||
|
|
@ -1650,13 +1650,13 @@ function lattice_labels_slip(Nslip,lattice) result(labels)
|
|||
|
||||
labels = getLabels(Nslip,NslipMax,slipSystems)
|
||||
|
||||
end function lattice_labels_slip
|
||||
end function crystal_labels_slip
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Return 3x3 tensor with symmetry according to given Bravais lattice
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function lattice_symmetrize_33(T,lattice) result(T_sym)
|
||||
pure function crystal_symmetrize_33(T,lattice) result(T_sym)
|
||||
|
||||
real(pREAL), dimension(3,3) :: T_sym
|
||||
|
||||
|
|
@ -1677,14 +1677,14 @@ pure function lattice_symmetrize_33(T,lattice) result(T_sym)
|
|||
T_sym(3,3) = T(3,3)
|
||||
end select
|
||||
|
||||
end function lattice_symmetrize_33
|
||||
end function crystal_symmetrize_33
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Return stiffness matrix in 6x6 notation with symmetry according to given Bravais lattice
|
||||
!> @details J. A. Rayne and B. S. Chandrasekhar Phys. Rev. 120, 1658 Erratum Phys. Rev. 122, 1962
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function lattice_symmetrize_C66(C66,lattice) result(C66_sym)
|
||||
pure function crystal_symmetrize_C66(C66,lattice) result(C66_sym)
|
||||
|
||||
real(pREAL), dimension(6,6) :: C66_sym
|
||||
|
||||
|
|
@ -1723,14 +1723,14 @@ pure function lattice_symmetrize_C66(C66,lattice) result(C66_sym)
|
|||
end do
|
||||
end do
|
||||
|
||||
end function lattice_symmetrize_C66
|
||||
end function crystal_symmetrize_C66
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Labels for twin systems
|
||||
!> details only active twin systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_labels_twin(Ntwin,lattice) result(labels)
|
||||
function crystal_labels_twin(Ntwin,lattice) result(labels)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntwin !< number of active slip systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1751,7 +1751,7 @@ function lattice_labels_twin(Ntwin,lattice) result(labels)
|
|||
NtwinMax = HP_NTWINSYSTEM
|
||||
twinSystems = HP_SYSTEMTWIN
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_labels_twin: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_labels_twin: '//trim(lattice))
|
||||
end select
|
||||
|
||||
if (any(NtwinMax(1:size(Ntwin)) - Ntwin < 0)) &
|
||||
|
|
@ -1761,7 +1761,7 @@ function lattice_labels_twin(Ntwin,lattice) result(labels)
|
|||
|
||||
labels = getLabels(Ntwin,NtwinMax,twinSystems)
|
||||
|
||||
end function lattice_labels_twin
|
||||
end function crystal_labels_twin
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -1778,8 +1778,8 @@ function slipProjection_transverse(Nslip,lattice,cOverA) result(projection)
|
|||
real(pREAL), dimension(3,sum(Nslip)) :: n, t
|
||||
integer :: i, j
|
||||
|
||||
n = lattice_slip_normal (Nslip,lattice,cOverA)
|
||||
t = lattice_slip_transverse(Nslip,lattice,cOverA)
|
||||
n = crystal_slip_normal (Nslip,lattice,cOverA)
|
||||
t = crystal_slip_transverse(Nslip,lattice,cOverA)
|
||||
|
||||
do i=1, sum(Nslip); do j=1, sum(Nslip)
|
||||
projection(i,j) = abs(math_inner(n(:,i),t(:,j)))
|
||||
|
|
@ -1802,8 +1802,8 @@ function slipProjection_direction(Nslip,lattice,cOverA) result(projection)
|
|||
real(pREAL), dimension(3,sum(Nslip)) :: n, d
|
||||
integer :: i, j
|
||||
|
||||
n = lattice_slip_normal (Nslip,lattice,cOverA)
|
||||
d = lattice_slip_direction(Nslip,lattice,cOverA)
|
||||
n = crystal_slip_normal (Nslip,lattice,cOverA)
|
||||
d = crystal_slip_direction(Nslip,lattice,cOverA)
|
||||
|
||||
do i=1, sum(Nslip); do j=1, sum(Nslip)
|
||||
projection(i,j) = abs(math_inner(n(:,i),d(:,j)))
|
||||
|
|
@ -2150,7 +2150,7 @@ end function getlabels
|
|||
!> @brief Equivalent Poisson's ratio (ν)
|
||||
!> @details https://doi.org/10.1143/JPSJ.20.635
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function lattice_isotropic_nu(C,assumption,lattice) result(nu)
|
||||
pure function crystal_isotropic_nu(C,assumption,lattice) result(nu)
|
||||
|
||||
real(pREAL), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation)
|
||||
character(len=*), intent(in) :: assumption !< Assumption (isostrain = 'Voigt', isostress = 'Reuss')
|
||||
|
|
@ -2172,10 +2172,10 @@ pure function lattice_isotropic_nu(C,assumption,lattice) result(nu)
|
|||
error stop 'invalid assumption'
|
||||
end if
|
||||
|
||||
mu = lattice_isotropic_mu(C,assumption,lattice)
|
||||
mu = crystal_isotropic_mu(C,assumption,lattice)
|
||||
nu = (1.5_pREAL*K-mu)/(3.0_pREAL*K+mu)
|
||||
|
||||
end function lattice_isotropic_nu
|
||||
end function crystal_isotropic_nu
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -2183,7 +2183,7 @@ end function lattice_isotropic_nu
|
|||
!> @details https://doi.org/10.1143/JPSJ.20.635
|
||||
!> @details Nonlinear Mechanics of Crystals 10.1007/978-94-007-0350-6, pp 563
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function lattice_isotropic_mu(C,assumption,lattice) result(mu)
|
||||
pure function crystal_isotropic_mu(C,assumption,lattice) result(mu)
|
||||
|
||||
real(pREAL), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation)
|
||||
character(len=*), intent(in) :: assumption !< Assumption (isostrain = 'Voigt', isostress = 'Reuss')
|
||||
|
|
@ -2220,11 +2220,11 @@ pure function lattice_isotropic_mu(C,assumption,lattice) result(mu)
|
|||
error stop 'invalid assumption'
|
||||
end if
|
||||
|
||||
end function lattice_isotropic_mu
|
||||
end function crystal_isotropic_mu
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Check correctness of some lattice functions.
|
||||
!> @brief Check correctness of some crystal functions.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine selfTest
|
||||
|
||||
|
|
@ -2246,10 +2246,10 @@ subroutine selfTest
|
|||
|
||||
do i = 1, 10
|
||||
call random_number(C)
|
||||
C_cF = lattice_symmetrize_C66(C,'cI')
|
||||
C_cI = lattice_symmetrize_C66(C,'cF')
|
||||
C_hP = lattice_symmetrize_C66(C,'hP')
|
||||
C_tI = lattice_symmetrize_C66(C,'tI')
|
||||
C_cF = crystal_symmetrize_C66(C,'cI')
|
||||
C_cI = crystal_symmetrize_C66(C,'cF')
|
||||
C_hP = crystal_symmetrize_C66(C,'hP')
|
||||
C_tI = crystal_symmetrize_C66(C,'tI')
|
||||
|
||||
if (any(dNeq(C_cI,transpose(C_cF)))) error stop 'SymmetryC66/cI-cF'
|
||||
if (any(dNeq(C_cF,transpose(C_cI)))) error stop 'SymmetryC66/cF-cI'
|
||||
|
|
@ -2269,10 +2269,10 @@ subroutine selfTest
|
|||
if (any(dNeq(C(4,4),[C_tI(4,4),C_tI(5,5)]))) error stop 'SymmetryC_44-55/tI'
|
||||
|
||||
call random_number(T)
|
||||
T_cF = lattice_symmetrize_33(T,'cI')
|
||||
T_cI = lattice_symmetrize_33(T,'cF')
|
||||
T_hP = lattice_symmetrize_33(T,'hP')
|
||||
T_tI = lattice_symmetrize_33(T,'tI')
|
||||
T_cF = crystal_symmetrize_33(T,'cI')
|
||||
T_cI = crystal_symmetrize_33(T,'cF')
|
||||
T_hP = crystal_symmetrize_33(T,'hP')
|
||||
T_tI = crystal_symmetrize_33(T,'tI')
|
||||
|
||||
if (any(dNeq0(T_cF) .and. math_I3<1.0_pREAL)) error stop 'Symmetry33/c'
|
||||
if (any(dNeq0(T_hP) .and. math_I3<1.0_pREAL)) error stop 'Symmetry33/hP'
|
||||
|
|
@ -2291,48 +2291,48 @@ subroutine selfTest
|
|||
C(4,4) = 0.5_pREAL * (C(1,1) - C(1,2))
|
||||
C(6,6) = C(4,4)
|
||||
|
||||
C_cI = lattice_symmetrize_C66(C,'cI')
|
||||
if (dNeq(C_cI(4,4),lattice_isotropic_mu(C_cI,'isostrain','cI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/cI'
|
||||
if (dNeq(C_cI(4,4),lattice_isotropic_mu(C_cI,'isostress','cI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/cI'
|
||||
C_cI = crystal_symmetrize_C66(C,'cI')
|
||||
if (dNeq(C_cI(4,4),crystal_isotropic_mu(C_cI,'isostrain','cI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/cI'
|
||||
if (dNeq(C_cI(4,4),crystal_isotropic_mu(C_cI,'isostress','cI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/cI'
|
||||
|
||||
lambda = C_cI(1,2)
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+lattice_isotropic_mu(C_cI,'isostrain','cI')), &
|
||||
lattice_isotropic_nu(C_cI,'isostrain','cI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/cI'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+lattice_isotropic_mu(C_cI,'isostress','cI')), &
|
||||
lattice_isotropic_nu(C_cI,'isostress','cI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/cI'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_cI,'isostrain','cI')), &
|
||||
crystal_isotropic_nu(C_cI,'isostrain','cI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/cI'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_cI,'isostress','cI')), &
|
||||
crystal_isotropic_nu(C_cI,'isostress','cI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/cI'
|
||||
|
||||
|
||||
C_hP = lattice_symmetrize_C66(C,'hP')
|
||||
if (dNeq(C(4,4),lattice_isotropic_mu(C_hP,'isostrain','hP'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/hP'
|
||||
if (dNeq(C(4,4),lattice_isotropic_mu(C_hP,'isostress','hP'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/hP'
|
||||
C_hP = crystal_symmetrize_C66(C,'hP')
|
||||
if (dNeq(C(4,4),crystal_isotropic_mu(C_hP,'isostrain','hP'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/hP'
|
||||
if (dNeq(C(4,4),crystal_isotropic_mu(C_hP,'isostress','hP'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/hP'
|
||||
|
||||
lambda = C_hP(1,2)
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+lattice_isotropic_mu(C_hP,'isostrain','hP')), &
|
||||
lattice_isotropic_nu(C_hP,'isostrain','hP'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/hP'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+lattice_isotropic_mu(C_hP,'isostress','hP')), &
|
||||
lattice_isotropic_nu(C_hP,'isostress','hP'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/hP'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_hP,'isostrain','hP')), &
|
||||
crystal_isotropic_nu(C_hP,'isostrain','hP'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/hP'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_hP,'isostress','hP')), &
|
||||
crystal_isotropic_nu(C_hP,'isostress','hP'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/hP'
|
||||
|
||||
C_tI = lattice_symmetrize_C66(C,'tI')
|
||||
if (dNeq(C(6,6),lattice_isotropic_mu(C_tI,'isostrain','tI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/tI'
|
||||
if (dNeq(C(6,6),lattice_isotropic_mu(C_tI,'isostress','tI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/tI'
|
||||
C_tI = crystal_symmetrize_C66(C,'tI')
|
||||
if (dNeq(C(6,6),crystal_isotropic_mu(C_tI,'isostrain','tI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/tI'
|
||||
if (dNeq(C(6,6),crystal_isotropic_mu(C_tI,'isostress','tI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/tI'
|
||||
|
||||
lambda = C_tI(1,2)
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+lattice_isotropic_mu(C_tI,'isostrain','tI')), &
|
||||
lattice_isotropic_nu(C_tI,'isostrain','tI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/tI'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+lattice_isotropic_mu(C_tI,'isostress','tI')), &
|
||||
lattice_isotropic_nu(C_tI,'isostress','tI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/tI'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_tI,'isostrain','tI')), &
|
||||
crystal_isotropic_nu(C_tI,'isostrain','tI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/tI'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_tI,'isostress','tI')), &
|
||||
crystal_isotropic_nu(C_tI,'isostress','tI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/tI'
|
||||
|
||||
call random_number(C)
|
||||
C = lattice_symmetrize_C66(C+math_eye(6),'cI')
|
||||
if (dNeq(lattice_isotropic_mu(C,'isostrain','cI'), lattice_isotropic_mu(C,'isostrain','hP'), 1.0e-12_pREAL)) &
|
||||
C = crystal_symmetrize_C66(C+math_eye(6),'cI')
|
||||
if (dNeq(crystal_isotropic_mu(C,'isostrain','cI'), crystal_isotropic_mu(C,'isostrain','hP'), 1.0e-12_pREAL)) &
|
||||
error stop 'isotropic_mu/isostrain/cI-hP'
|
||||
if (dNeq(lattice_isotropic_nu(C,'isostrain','cF'), lattice_isotropic_nu(C,'isostrain','cI'), 1.0e-12_pREAL)) &
|
||||
if (dNeq(crystal_isotropic_nu(C,'isostrain','cF'), crystal_isotropic_nu(C,'isostrain','cI'), 1.0e-12_pREAL)) &
|
||||
error stop 'isotropic_nu/isostrain/cF-tI'
|
||||
if (dNeq(lattice_isotropic_mu(C,'isostress','cI'), lattice_isotropic_mu(C,'isostress'), 1.0e-12_pREAL)) &
|
||||
if (dNeq(crystal_isotropic_mu(C,'isostress','cI'), crystal_isotropic_mu(C,'isostress'), 1.0e-12_pREAL)) &
|
||||
error stop 'isotropic_mu/isostress/cI-hP'
|
||||
if (dNeq(lattice_isotropic_nu(C,'isostress','cF'), lattice_isotropic_nu(C,'isostress'), 1.0e-12_pREAL)) &
|
||||
if (dNeq(crystal_isotropic_nu(C,'isostress','cF'), crystal_isotropic_nu(C,'isostress'), 1.0e-12_pREAL)) &
|
||||
error stop 'isotropic_nu/isostress/cF-tI'
|
||||
|
||||
end subroutine selfTest
|
||||
|
||||
end module lattice
|
||||
end module crystal
|
||||
|
|
@ -24,7 +24,7 @@ program DAMASK_grid
|
|||
use material
|
||||
use spectral_utilities
|
||||
use grid_mechanical_spectral_basic
|
||||
use grid_mechanical_spectral_polarisation
|
||||
use grid_mechanical_spectral_polarization
|
||||
use grid_mechanical_FEM
|
||||
use grid_damage_spectral
|
||||
use grid_thermal_spectral
|
||||
|
|
@ -107,7 +107,8 @@ program DAMASK_grid
|
|||
external :: &
|
||||
quit
|
||||
type(tDict), pointer :: &
|
||||
config_load, &
|
||||
load, &
|
||||
num_solver, &
|
||||
num_grid, &
|
||||
load_step, &
|
||||
solver, &
|
||||
|
|
@ -122,6 +123,7 @@ program DAMASK_grid
|
|||
character(len=:), allocatable :: &
|
||||
fileContent, fname
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! init DAMASK (all modules)
|
||||
|
||||
|
|
@ -134,12 +136,16 @@ program DAMASK_grid
|
|||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! read (and check) field parameters from numerics file
|
||||
num_grid => config_numerics%get_dict('grid', defaultVal=emptyDict)
|
||||
stagItMax = num_grid%get_asInt('maxStaggeredIter',defaultVal=10)
|
||||
maxCutBack = num_grid%get_asInt('maxCutBack',defaultVal=3)
|
||||
|
||||
if (stagItMax < 0) call IO_error(301,ext_msg='maxStaggeredIter')
|
||||
if (maxCutBack < 0) call IO_error(301,ext_msg='maxCutBack')
|
||||
num_solver => config_numerics%get_dict('solver',defaultVal=emptyDict)
|
||||
num_grid => num_solver%get_dict('grid',defaultVal=emptyDict)
|
||||
|
||||
stagItMax = num_grid%get_asInt('N_staggered_iter_max',defaultVal=10)
|
||||
maxCutBack = num_grid%get_asInt('N_cutback_max',defaultVal=3)
|
||||
|
||||
if (stagItMax < 0) call IO_error(301,ext_msg='N_staggered_iter_max')
|
||||
if (maxCutBack < 0) call IO_error(301,ext_msg='N_cutback_max')
|
||||
|
||||
|
||||
if (worldrank == 0) then
|
||||
fileContent = IO_read(CLI_loadFile)
|
||||
|
|
@ -151,8 +157,8 @@ program DAMASK_grid
|
|||
end if
|
||||
|
||||
call parallelization_bcast_str(fileContent)
|
||||
config_load => YAML_parse_str_asDict(fileContent)
|
||||
solver => config_load%get_dict('solver')
|
||||
load => YAML_parse_str_asDict(fileContent)
|
||||
solver => load%get_dict('solver')
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! assign mechanics solver depending on selected type
|
||||
|
|
@ -167,11 +173,11 @@ program DAMASK_grid
|
|||
mechanical_restartWrite => grid_mechanical_spectral_basic_restartWrite
|
||||
|
||||
case ('spectral_polarization')
|
||||
mechanical_init => grid_mechanical_spectral_polarisation_init
|
||||
mechanical_forward => grid_mechanical_spectral_polarisation_forward
|
||||
mechanical_solution => grid_mechanical_spectral_polarisation_solution
|
||||
mechanical_updateCoords => grid_mechanical_spectral_polarisation_updateCoords
|
||||
mechanical_restartWrite => grid_mechanical_spectral_polarisation_restartWrite
|
||||
mechanical_init => grid_mechanical_spectral_polarization_init
|
||||
mechanical_forward => grid_mechanical_spectral_polarization_forward
|
||||
mechanical_solution => grid_mechanical_spectral_polarization_solution
|
||||
mechanical_updateCoords => grid_mechanical_spectral_polarization_updateCoords
|
||||
mechanical_restartWrite => grid_mechanical_spectral_polarization_restartWrite
|
||||
|
||||
case ('FEM')
|
||||
mechanical_init => grid_mechanical_FEM_init
|
||||
|
|
@ -206,7 +212,7 @@ program DAMASK_grid
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
load_steps => config_load%get_list('loadstep')
|
||||
load_steps => load%get_list('loadstep')
|
||||
allocate(loadCases(load_steps%length)) ! array of load cases
|
||||
|
||||
do l = 1, load_steps%length
|
||||
|
|
@ -313,21 +319,21 @@ program DAMASK_grid
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! doing initialization depending on active solvers
|
||||
call spectral_Utilities_init()
|
||||
call spectral_utilities_init()
|
||||
|
||||
do field = 2, nActiveFields
|
||||
select case (ID(field))
|
||||
|
||||
case (FIELD_THERMAL_ID)
|
||||
call grid_thermal_spectral_init()
|
||||
call grid_thermal_spectral_init(num_grid)
|
||||
|
||||
case (FIELD_DAMAGE_ID)
|
||||
call grid_damage_spectral_init()
|
||||
call grid_damage_spectral_init(num_grid)
|
||||
|
||||
end select
|
||||
end do
|
||||
|
||||
call mechanical_init()
|
||||
call mechanical_init(num_grid)
|
||||
call config_numerics_deallocate()
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -16,6 +16,7 @@ module grid_damage_spectral
|
|||
use prec
|
||||
use parallelization
|
||||
use IO
|
||||
use misc
|
||||
use CLI
|
||||
use HDF5_utilities
|
||||
use HDF5
|
||||
|
|
@ -67,9 +68,11 @@ module grid_damage_spectral
|
|||
contains
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocates all neccessary fields and fills them with data
|
||||
!> @brief Allocate all necessary fields and fill them with data, potentially from restart file.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_damage_spectral_init()
|
||||
subroutine grid_damage_spectral_init(num_grid)
|
||||
|
||||
type(tDict), pointer, intent(in) :: num_grid
|
||||
|
||||
integer(MPI_INTEGER_KIND), dimension(0:worldsize-1) :: cells3_global
|
||||
integer :: i, j, k, ce
|
||||
|
|
@ -81,10 +84,13 @@ subroutine grid_damage_spectral_init()
|
|||
integer(HID_T) :: fileHandle, groupHandle
|
||||
real(pREAL), dimension(1,product(cells(1:2))*cells3) :: tempN
|
||||
type(tDict), pointer :: &
|
||||
num_grid, &
|
||||
num_generic
|
||||
num_grid_damage
|
||||
character(len=pSTRLEN) :: &
|
||||
snes_type
|
||||
character(len=:), allocatable :: &
|
||||
extmsg, &
|
||||
petsc_options
|
||||
|
||||
|
||||
|
||||
print'(/,1x,a)', '<<<+- grid_spectral_damage init -+>>>'
|
||||
|
|
@ -96,26 +102,27 @@ subroutine grid_damage_spectral_init()
|
|||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! read numerical parameters and do sanity checks
|
||||
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
|
||||
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250)
|
||||
num%eps_damage_atol = num_grid%get_asReal ('eps_damage_atol',defaultVal=1.0e-2_pREAL)
|
||||
num%eps_damage_rtol = num_grid%get_asReal ('eps_damage_rtol',defaultVal=1.0e-6_pREAL)
|
||||
num_grid_damage => num_grid%get_dict('damage',defaultVal=emptyDict)
|
||||
|
||||
num_generic => config_numerics%get_dict('generic',defaultVal=emptyDict)
|
||||
num%phi_min = num_generic%get_asReal('phi_min', defaultVal=1.0e-6_pREAL)
|
||||
num%itmax = num_grid_damage%get_asInt('N_iter_max', defaultVal=100)
|
||||
num%eps_damage_atol = num_grid_damage%get_asReal('eps_abs_phi',defaultVal=1.0e-2_pREAL)
|
||||
num%eps_damage_rtol = num_grid_damage%get_asReal('eps_rel_phi',defaultVal=1.0e-6_pREAL)
|
||||
num%phi_min = num_grid_damage%get_asReal('phi_min', defaultVal=1.0e-6_pREAL)
|
||||
|
||||
if (num%phi_min < 0.0_pREAL) call IO_error(301,ext_msg='phi_min')
|
||||
if (num%itmax <= 1) call IO_error(301,ext_msg='itmax')
|
||||
if (num%eps_damage_atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_damage_atol')
|
||||
if (num%eps_damage_rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_damage_rtol')
|
||||
extmsg = ''
|
||||
if (num%eps_damage_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_phi'
|
||||
if (num%eps_damage_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_phi'
|
||||
if (num%phi_min < 0.0_pREAL) extmsg = trim(extmsg)//' phi_min'
|
||||
if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
|
||||
|
||||
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! set default and user defined options for PETSc
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-damage_snes_type newtonls -damage_snes_mf &
|
||||
&-damage_snes_ksp_ew -damage_ksp_type fgmres',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
petsc_options = misc_prefixOptions('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// &
|
||||
num_grid_damage%get_asStr('PETSc_options',defaultVal=''),'damage_')
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! initialize solver specific parts of PETSc
|
||||
|
|
|
|||
|
|
@ -15,8 +15,9 @@ module grid_mechanical_FEM
|
|||
|
||||
use prec
|
||||
use parallelization
|
||||
use CLI
|
||||
use IO
|
||||
use misc
|
||||
use CLI
|
||||
use HDF5
|
||||
use HDF5_utilities
|
||||
use math
|
||||
|
|
@ -94,9 +95,11 @@ module grid_mechanical_FEM
|
|||
contains
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocates all necessary fields and fills them with data, potentially from restart info
|
||||
!> @brief Allocate all necessary fields and fill them with data, potentially from restart info.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_FEM_init
|
||||
subroutine grid_mechanical_FEM_init(num_grid)
|
||||
|
||||
type(tDict), pointer, intent(in) :: num_grid
|
||||
|
||||
real(pREAL), parameter :: HGCoeff = 0.0e-2_pREAL
|
||||
real(pREAL), parameter, dimension(4,8) :: &
|
||||
|
|
@ -118,41 +121,41 @@ subroutine grid_mechanical_FEM_init
|
|||
integer(MPI_INTEGER_KIND), dimension(0:worldsize-1) :: cells3_global
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
type(tDict), pointer :: &
|
||||
num_grid
|
||||
character(len=pSTRLEN) :: &
|
||||
extmsg = ''
|
||||
num_grid_mech
|
||||
character(len=:), allocatable :: &
|
||||
extmsg, &
|
||||
petsc_options
|
||||
|
||||
|
||||
print'(/,1x,a)', '<<<+- grid_mechanical_FEM init -+>>>'; flush(IO_STDOUT)
|
||||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! read numerical parameters and do sanity checks
|
||||
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
|
||||
num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict)
|
||||
|
||||
num%eps_div_atol = num_grid%get_asReal('eps_div_atol', defaultVal=1.0e-4_pREAL)
|
||||
num%eps_div_rtol = num_grid%get_asReal('eps_div_rtol', defaultVal=5.0e-4_pREAL)
|
||||
num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL)
|
||||
num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL)
|
||||
num%itmin = num_grid%get_asInt ('itmin',defaultVal=1)
|
||||
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250)
|
||||
num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1)
|
||||
num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100)
|
||||
num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)',defaultVal=1.0e-4_pREAL)
|
||||
num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)',defaultVal=5.0e-4_pREAL)
|
||||
num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL)
|
||||
num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL)
|
||||
|
||||
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_atol'
|
||||
if (num%eps_div_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_rtol'
|
||||
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_atol'
|
||||
if (num%eps_stress_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_rtol'
|
||||
if (num%itmax <= 1) extmsg = trim(extmsg)//' itmax'
|
||||
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' itmin'
|
||||
extmsg = ''
|
||||
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)'
|
||||
if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)'
|
||||
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P'
|
||||
if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P'
|
||||
if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
|
||||
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' N_iter_min'
|
||||
|
||||
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! set default and user defined options for PETSc
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS, &
|
||||
'-mechanical_snes_type newtonls -mechanical_ksp_type fgmres &
|
||||
&-mechanical_ksp_max_it 25', &
|
||||
err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
|
||||
|
||||
petsc_options = misc_prefixOptions('-snes_type newtonls -ksp_type fgmres -ksp_max_it 25 '// &
|
||||
num_grid_mech%get_asStr('PETSc_options',defaultVal='') ,'mechanical_')
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -16,13 +16,13 @@ module grid_mechanical_spectral_basic
|
|||
use prec
|
||||
use parallelization
|
||||
use CLI
|
||||
use misc
|
||||
use IO
|
||||
use HDF5
|
||||
use HDF5_utilities
|
||||
use math
|
||||
use rotations
|
||||
use spectral_utilities
|
||||
use config
|
||||
use homogenization
|
||||
use discretization_grid
|
||||
|
||||
|
|
@ -101,9 +101,11 @@ module grid_mechanical_spectral_basic
|
|||
contains
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocates all necessary fields and fills them with data, potentially from restart info
|
||||
!> @brief Allocate all necessary fields and fill them with data, potentially from restart info.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_spectral_basic_init()
|
||||
subroutine grid_mechanical_spectral_basic_init(num_grid)
|
||||
|
||||
type(tDict), pointer, intent(in) :: num_grid
|
||||
|
||||
real(pREAL), dimension(3,3,cells(1),cells(2),cells3) :: P
|
||||
PetscErrorCode :: err_PETSc
|
||||
|
|
@ -114,9 +116,11 @@ subroutine grid_mechanical_spectral_basic_init()
|
|||
real(pREAL), dimension(3,3,product(cells(1:2))*cells3) :: temp33n
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
type(tDict), pointer :: &
|
||||
num_grid
|
||||
character(len=pSTRLEN) :: &
|
||||
extmsg = ''
|
||||
num_grid_fft, &
|
||||
num_grid_mech
|
||||
character(len=:), allocatable :: &
|
||||
extmsg, &
|
||||
petsc_options
|
||||
|
||||
|
||||
print'(/,1x,a)', '<<<+- grid_mechanical_spectral_basic init -+>>>'; flush(IO_STDOUT)
|
||||
|
|
@ -129,30 +133,32 @@ subroutine grid_mechanical_spectral_basic_init()
|
|||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! read numerical parameters and do sanity checks
|
||||
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
|
||||
num_grid_fft => num_grid%get_dict('FFT',defaultVal=emptyDict)
|
||||
num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict)
|
||||
|
||||
num%update_gamma = num_grid%get_asBool('update_gamma', defaultVal=.false.)
|
||||
num%eps_div_atol = num_grid%get_asReal('eps_div_atol', defaultVal=1.0e-4_pREAL)
|
||||
num%eps_div_rtol = num_grid%get_asReal('eps_div_rtol', defaultVal=5.0e-4_pREAL)
|
||||
num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL)
|
||||
num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL)
|
||||
num%itmin = num_grid%get_asInt ('itmin',defaultVal=1)
|
||||
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250)
|
||||
num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1)
|
||||
num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100)
|
||||
num%update_gamma = num_grid_mech%get_asBool('update_gamma',defaultVal=.false.)
|
||||
num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pREAL)
|
||||
num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pREAL)
|
||||
num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL)
|
||||
num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL)
|
||||
|
||||
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_atol'
|
||||
if (num%eps_div_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_rtol'
|
||||
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_atol'
|
||||
if (num%eps_stress_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_rtol'
|
||||
if (num%itmax <= 1) extmsg = trim(extmsg)//' itmax'
|
||||
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' itmin'
|
||||
extmsg = ''
|
||||
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)'
|
||||
if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)'
|
||||
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P'
|
||||
if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P'
|
||||
if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
|
||||
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' N_iter_min'
|
||||
|
||||
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! set default and user defined options for PETSc
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
|
||||
petsc_options = misc_prefixOptions('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), &
|
||||
'mechanical_')
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @brief Grid solver for mechanics: Spectral Polarisation
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module grid_mechanical_spectral_polarisation
|
||||
module grid_mechanical_spectral_polarization
|
||||
#include <petsc/finclude/petscsnes.h>
|
||||
#include <petsc/finclude/petscdmda.h>
|
||||
use PETScDMDA
|
||||
|
|
@ -16,6 +16,7 @@ module grid_mechanical_spectral_polarisation
|
|||
use prec
|
||||
use parallelization
|
||||
use CLI
|
||||
use misc
|
||||
use IO
|
||||
use HDF5
|
||||
use HDF5_utilities
|
||||
|
|
@ -103,18 +104,20 @@ module grid_mechanical_spectral_polarisation
|
|||
totalIter = 0 !< total iteration in current increment
|
||||
|
||||
public :: &
|
||||
grid_mechanical_spectral_polarisation_init, &
|
||||
grid_mechanical_spectral_polarisation_solution, &
|
||||
grid_mechanical_spectral_polarisation_forward, &
|
||||
grid_mechanical_spectral_polarisation_updateCoords, &
|
||||
grid_mechanical_spectral_polarisation_restartWrite
|
||||
grid_mechanical_spectral_polarization_init, &
|
||||
grid_mechanical_spectral_polarization_solution, &
|
||||
grid_mechanical_spectral_polarization_forward, &
|
||||
grid_mechanical_spectral_polarization_updateCoords, &
|
||||
grid_mechanical_spectral_polarization_restartWrite
|
||||
|
||||
contains
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocates all necessary fields and fills them with data, potentially from restart info
|
||||
!> @brief Allocate all necessary fields and fill them with data, potentially from restart info.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_spectral_polarisation_init()
|
||||
subroutine grid_mechanical_spectral_polarization_init(num_grid)
|
||||
|
||||
type(tDict), pointer, intent(in) :: num_grid
|
||||
|
||||
real(pREAL), dimension(3,3,cells(1),cells(2),cells3) :: P
|
||||
PetscErrorCode :: err_PETSc
|
||||
|
|
@ -127,9 +130,11 @@ subroutine grid_mechanical_spectral_polarisation_init()
|
|||
real(pREAL), dimension(3,3,product(cells(1:2))*cells3) :: temp33n
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
type(tDict), pointer :: &
|
||||
num_grid
|
||||
character(len=pSTRLEN) :: &
|
||||
extmsg = ''
|
||||
num_grid_fft,&
|
||||
num_grid_mech
|
||||
character(len=:), allocatable :: &
|
||||
extmsg, &
|
||||
petsc_options
|
||||
|
||||
|
||||
print '(/,1x,a)', '<<<+- grid_mechanical_spectral_polarization init -+>>>'; flush(IO_STDOUT)
|
||||
|
|
@ -137,41 +142,42 @@ subroutine grid_mechanical_spectral_polarisation_init()
|
|||
print '(/,1x,a)', 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
|
||||
print '( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2014.02.006'
|
||||
|
||||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! read numerical parameters and do sanity checks
|
||||
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
|
||||
num_grid_fft => num_grid%get_dict('FFT',defaultVal=emptyDict)
|
||||
num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict)
|
||||
|
||||
num%update_gamma = num_grid%get_asBool('update_gamma', defaultVal=.false.)
|
||||
num%eps_div_atol = num_grid%get_asReal('eps_div_atol', defaultVal=1.0e-4_pREAL)
|
||||
num%eps_div_rtol = num_grid%get_asReal('eps_div_rtol', defaultVal=5.0e-4_pREAL)
|
||||
num%eps_curl_atol = num_grid%get_asReal('eps_curl_atol', defaultVal=1.0e-10_pREAL)
|
||||
num%eps_curl_rtol = num_grid%get_asReal('eps_curl_rtol', defaultVal=5.0e-4_pREAL)
|
||||
num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL)
|
||||
num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL)
|
||||
num%itmin = num_grid%get_asInt ('itmin', defaultVal=1)
|
||||
num%itmax = num_grid%get_asInt ('itmax', defaultVal=250)
|
||||
num%alpha = num_grid%get_asReal('alpha', defaultVal=1.0_pREAL)
|
||||
num%beta = num_grid%get_asReal('beta', defaultVal=1.0_pREAL)
|
||||
num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1)
|
||||
num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100)
|
||||
num%update_gamma = num_grid_mech%get_asBool('update_gamma',defaultVal=.false.)
|
||||
num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pREAL)
|
||||
num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pREAL)
|
||||
num%eps_curl_atol = num_grid_mech%get_asReal('eps_abs_curl(F)',defaultVal=1.0e-10_pREAL)
|
||||
num%eps_curl_rtol = num_grid_mech%get_asReal('eps_rel_curl(F)',defaultVal=5.0e-4_pREAL)
|
||||
num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL)
|
||||
num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL)
|
||||
num%alpha = num_grid_mech%get_asReal('alpha', defaultVal=1.0_pREAL)
|
||||
num%beta = num_grid_mech%get_asReal('beta', defaultVal=1.0_pREAL)
|
||||
|
||||
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_atol'
|
||||
if (num%eps_div_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_rtol'
|
||||
if (num%eps_curl_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_curl_atol'
|
||||
if (num%eps_curl_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_curl_rtol'
|
||||
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_atol'
|
||||
if (num%eps_stress_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_rtol'
|
||||
if (num%itmax <= 1) extmsg = trim(extmsg)//' itmax'
|
||||
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' itmin'
|
||||
extmsg = ''
|
||||
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)'
|
||||
if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)'
|
||||
if (num%eps_curl_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_curl(F)'
|
||||
if (num%eps_curl_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_curl(F)'
|
||||
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P'
|
||||
if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P'
|
||||
if (num%alpha <= 0.0_pREAL .or. num%alpha > 2.0_pREAL) extmsg = trim(extmsg)//' alpha'
|
||||
if (num%beta < 0.0_pREAL .or. num%beta > 2.0_pREAL) extmsg = trim(extmsg)//' beta'
|
||||
if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
|
||||
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' N_iter_min'
|
||||
|
||||
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! set default and user defined options for PETSc
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
|
||||
petsc_options = misc_prefixOptions('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), &
|
||||
'mechanical_')
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -285,13 +291,13 @@ subroutine grid_mechanical_spectral_polarisation_init()
|
|||
C_scale = C_minMaxAvg
|
||||
S_scale = math_invSym3333(C_minMaxAvg)
|
||||
|
||||
end subroutine grid_mechanical_spectral_polarisation_init
|
||||
end subroutine grid_mechanical_spectral_polarization_init
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief solution for the Polarisation scheme with internal iterations
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(solution)
|
||||
function grid_mechanical_spectral_polarization_solution(incInfoIn) result(solution)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! input data for solution
|
||||
|
|
@ -326,14 +332,14 @@ function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(soluti
|
|||
terminallyIll = .false.
|
||||
P_aim = merge(P_av,P_aim,params%stress_mask)
|
||||
|
||||
end function grid_mechanical_spectral_polarisation_solution
|
||||
end function grid_mechanical_spectral_polarization_solution
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief forwarding routine
|
||||
!> @details find new boundary conditions and best F estimate for end of current timestep
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,&
|
||||
subroutine grid_mechanical_spectral_polarization_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,&
|
||||
deformation_BC,stress_BC,rotation_BC)
|
||||
|
||||
logical, intent(in) :: &
|
||||
|
|
@ -427,13 +433,13 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
|
|||
params%rotation_BC = rotation_BC
|
||||
params%Delta_t = Delta_t
|
||||
|
||||
end subroutine grid_mechanical_spectral_polarisation_forward
|
||||
end subroutine grid_mechanical_spectral_polarization_forward
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Update coordinates.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_spectral_polarisation_updateCoords()
|
||||
subroutine grid_mechanical_spectral_polarization_updateCoords()
|
||||
|
||||
PetscErrorCode :: err_PETSc
|
||||
real(pREAL), dimension(:,:,:,:), pointer :: FandF_tau
|
||||
|
|
@ -444,13 +450,13 @@ subroutine grid_mechanical_spectral_polarisation_updateCoords()
|
|||
call DMDAVecRestoreArrayReadF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
end subroutine grid_mechanical_spectral_polarisation_updateCoords
|
||||
end subroutine grid_mechanical_spectral_polarization_updateCoords
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Write current solver and constitutive data for restart to file.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_spectral_polarisation_restartWrite()
|
||||
subroutine grid_mechanical_spectral_polarization_restartWrite()
|
||||
|
||||
PetscErrorCode :: err_PETSc
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
|
|
@ -491,7 +497,7 @@ subroutine grid_mechanical_spectral_polarisation_restartWrite()
|
|||
call DMDAVecRestoreArrayReadF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
end subroutine grid_mechanical_spectral_polarisation_restartWrite
|
||||
end subroutine grid_mechanical_spectral_polarization_restartWrite
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -644,4 +650,4 @@ subroutine formResidual(residual_subdomain, FandF_tau, &
|
|||
|
||||
end subroutine formResidual
|
||||
|
||||
end module grid_mechanical_spectral_polarisation
|
||||
end module grid_mechanical_spectral_polarization
|
||||
|
|
@ -16,6 +16,7 @@ module grid_thermal_spectral
|
|||
use prec
|
||||
use parallelization
|
||||
use IO
|
||||
use misc
|
||||
use CLI
|
||||
use HDF5_utilities
|
||||
use HDF5
|
||||
|
|
@ -66,9 +67,11 @@ module grid_thermal_spectral
|
|||
contains
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocates all neccessary fields and fills them with data
|
||||
!> @brief Allocate all necessary fields and fill them with data, potentially from restart info.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_thermal_spectral_init()
|
||||
subroutine grid_thermal_spectral_init(num_grid)
|
||||
|
||||
type(tDict), pointer, intent(in) :: num_grid
|
||||
|
||||
integer(MPI_INTEGER_KIND), dimension(0:worldsize-1) :: cells3_global
|
||||
integer :: i, j, k, ce
|
||||
|
|
@ -79,7 +82,11 @@ subroutine grid_thermal_spectral_init()
|
|||
integer(HID_T) :: fileHandle, groupHandle
|
||||
real(pREAL), dimension(1,product(cells(1:2))*cells3) :: tempN
|
||||
type(tDict), pointer :: &
|
||||
num_grid
|
||||
num_grid_thermal
|
||||
character(len=:), allocatable :: &
|
||||
extmsg, &
|
||||
petsc_options
|
||||
|
||||
|
||||
|
||||
print'(/,1x,a)', '<<<+- grid_thermal_spectral init -+>>>'
|
||||
|
|
@ -91,22 +98,24 @@ subroutine grid_thermal_spectral_init()
|
|||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! read numerical parameters and do sanity checks
|
||||
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
|
||||
num%itmax = num_grid%get_asInt ('itmax', defaultVal=250)
|
||||
num%eps_thermal_atol = num_grid%get_asReal('eps_thermal_atol',defaultVal=1.0e-2_pREAL)
|
||||
num%eps_thermal_rtol = num_grid%get_asReal('eps_thermal_rtol',defaultVal=1.0e-6_pREAL)
|
||||
num_grid_thermal => num_grid%get_dict('thermal',defaultVal=emptyDict)
|
||||
|
||||
if (num%itmax <= 1) call IO_error(301,ext_msg='itmax')
|
||||
if (num%eps_thermal_atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_thermal_atol')
|
||||
if (num%eps_thermal_rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_thermal_rtol')
|
||||
num%itmax = num_grid_thermal%get_asInt('N_iter_max', defaultVal=100)
|
||||
num%eps_thermal_atol = num_grid_thermal%get_asReal('eps_abs_T', defaultVal=1.0e-2_pREAL)
|
||||
num%eps_thermal_rtol = num_grid_thermal%get_asReal('eps_rel_T', defaultVal=1.0e-6_pREAL)
|
||||
|
||||
extmsg = ''
|
||||
if (num%eps_thermal_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_T'
|
||||
if (num%eps_thermal_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_T'
|
||||
if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
|
||||
|
||||
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! set default and user defined options for PETSc
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-thermal_snes_type newtonls -thermal_snes_mf &
|
||||
&-thermal_snes_ksp_ew -thermal_ksp_type fgmres',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
petsc_options = misc_prefixOptions('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// &
|
||||
num_grid_thermal%get_asStr('PETSc_options',defaultVal=''), 'thermal_')
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! initialize solver specific parts of PETSc
|
||||
|
|
|
|||
|
|
@ -100,12 +100,18 @@ module spectral_utilities
|
|||
enum, bind(c); enumerator :: &
|
||||
DERIVATIVE_CONTINUOUS_ID, &
|
||||
DERIVATIVE_CENTRAL_DIFF_ID, &
|
||||
DERIVATIVE_FWBW_DIFF_ID
|
||||
DERIVATIVE_FWBW_DIFF_ID, &
|
||||
DIVERGENCE_CORRECTION_NONE_ID, &
|
||||
DIVERGENCE_CORRECTION_SIZE_ID, &
|
||||
DIVERGENCE_CORRECTION_SIZE_GRID_ID
|
||||
end enum
|
||||
|
||||
integer(kind(DERIVATIVE_CONTINUOUS_ID)) :: &
|
||||
spectral_derivative_ID
|
||||
|
||||
integer(kind(DIVERGENCE_CORRECTION_NONE_ID)) :: &
|
||||
divergence_correction_ID
|
||||
|
||||
public :: &
|
||||
spectral_utilities_init, &
|
||||
utilities_updateGamma, &
|
||||
|
|
@ -146,8 +152,9 @@ subroutine spectral_utilities_init()
|
|||
vectorSize = 3_C_INTPTR_T, &
|
||||
tensorSize = 9_C_INTPTR_T
|
||||
type(tDict) , pointer :: &
|
||||
num_grid
|
||||
|
||||
num_solver, &
|
||||
num_grid, &
|
||||
num_grid_fft
|
||||
|
||||
print'(/,1x,a)', '<<<+- spectral_utilities init -+>>>'
|
||||
|
||||
|
|
@ -163,8 +170,10 @@ subroutine spectral_utilities_init()
|
|||
print'( 1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
|
||||
print'( 1x,a)', 'https://doi.org/10.1007/978-981-10-6855-3_80'
|
||||
|
||||
num_solver => config_numerics%get_dict('solver',defaultVal=emptyDict)
|
||||
num_grid => num_solver%get_dict('grid',defaultVal=emptyDict)
|
||||
num_grid_fft => num_grid%get_dict('FFT',defaultVal=emptyDict)
|
||||
|
||||
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
|
||||
call PetscOptionsClear(PETSC_NULL_OPTIONS,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,&
|
||||
|
|
@ -174,13 +183,21 @@ subroutine spectral_utilities_init()
|
|||
cells1Red = cells(1)/2 + 1
|
||||
wgt = real(product(cells),pREAL)**(-1)
|
||||
|
||||
num%memory_efficient = num_grid%get_asInt('memory_efficient', defaultVal=1) > 0 ! ToDo: should be logical in YAML file
|
||||
num%divergence_correction = num_grid%get_asInt('divergence_correction', defaultVal=2)
|
||||
num%memory_efficient = num_grid_fft%get_asBool('memory_efficient', defaultVal=.true.)
|
||||
|
||||
if (num%divergence_correction < 0 .or. num%divergence_correction > 2) &
|
||||
call IO_error(301,ext_msg='divergence_correction')
|
||||
select case (num_grid_fft%get_asStr('divergence_correction',defaultVal='grid+size'))
|
||||
case ('none')
|
||||
divergence_correction_ID = DIVERGENCE_CORRECTION_NONE_ID
|
||||
case ('size')
|
||||
divergence_correction_ID = DIVERGENCE_CORRECTION_SIZE_ID
|
||||
case ('grid+size', 'size+grid')
|
||||
divergence_correction_ID = DIVERGENCE_CORRECTION_SIZE_GRID_ID
|
||||
case default
|
||||
call IO_error(301,ext_msg=trim(num_grid_fft%get_asStr('divergence_correction')))
|
||||
end select
|
||||
|
||||
select case (num_grid%get_asStr('derivative',defaultVal='continuous'))
|
||||
|
||||
select case (num_grid_fft%get_asStr('derivative',defaultVal='continuous'))
|
||||
case ('continuous')
|
||||
spectral_derivative_ID = DERIVATIVE_CONTINUOUS_ID
|
||||
case ('central_difference')
|
||||
|
|
@ -188,18 +205,18 @@ subroutine spectral_utilities_init()
|
|||
case ('FWBW_difference')
|
||||
spectral_derivative_ID = DERIVATIVE_FWBW_DIFF_ID
|
||||
case default
|
||||
call IO_error(892,ext_msg=trim(num_grid%get_asStr('derivative')))
|
||||
call IO_error(892,ext_msg=trim(num_grid_fft%get_asStr('derivative')))
|
||||
end select
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! scale dimension to calculate either uncorrected, dimension-independent, or dimension- and
|
||||
! resolution-independent divergence
|
||||
if (num%divergence_correction == 1) then
|
||||
if (divergence_correction_ID == DIVERGENCE_CORRECTION_NONE_ID) then
|
||||
do j = 1, 3
|
||||
if (j /= minloc(geomSize,1) .and. j /= maxloc(geomSize,1)) &
|
||||
scaledGeomSize = geomSize/geomSize(j)
|
||||
end do
|
||||
elseif (num%divergence_correction == 2) then
|
||||
elseif (divergence_correction_ID == DIVERGENCE_CORRECTION_SIZE_GRID_ID) then
|
||||
do j = 1, 3
|
||||
if ( j /= int(minloc(geomSize/real(cells,pREAL),1)) &
|
||||
.and. j /= int(maxloc(geomSize/real(cells,pREAL),1))) &
|
||||
|
|
@ -209,24 +226,24 @@ subroutine spectral_utilities_init()
|
|||
scaledGeomSize = geomSize
|
||||
end if
|
||||
|
||||
select case(IO_lc(num_grid%get_asStr('fftw_plan_mode',defaultVal='FFTW_MEASURE')))
|
||||
case('fftw_estimate') ! ordered from slow execution (but fast plan creation) to fast execution
|
||||
select case(IO_lc(num_grid_fft%get_asStr('FFTW_plan_mode',defaultVal='FFTW_MEASURE')))
|
||||
case('fftw_estimate', 'FFTW_ESTIMATE') ! ordered from slow execution (but fast plan creation) to fast execution
|
||||
FFTW_planner_flag = FFTW_ESTIMATE
|
||||
case('fftw_measure')
|
||||
case('fftw_measure', 'FFTW_MEASURE')
|
||||
FFTW_planner_flag = FFTW_MEASURE
|
||||
case('fftw_patient')
|
||||
case('fftw_patient', 'FFTW_PATIENT')
|
||||
FFTW_planner_flag = FFTW_PATIENT
|
||||
case('fftw_exhaustive')
|
||||
case('fftw_exhaustive', 'FFTW_EXHAUSTIVE')
|
||||
FFTW_planner_flag = FFTW_EXHAUSTIVE
|
||||
case default
|
||||
call IO_warning(47,'using default FFTW_MEASURE instead of "'//trim(num_grid%get_asStr('fftw_plan_mode'))//'"')
|
||||
call IO_warning(47,'using default FFTW_MEASURE instead of "'//trim(num_grid_fft%get_asStr('plan_mode'))//'"')
|
||||
FFTW_planner_flag = FFTW_MEASURE
|
||||
end select
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! general initialization of FFTW (see manual on fftw.org for more details)
|
||||
if (pREAL /= C_DOUBLE .or. kind(1) /= C_INT) error stop 'C and Fortran datatypes do not match'
|
||||
call fftw_set_timelimit(num_grid%get_asReal('fftw_timelimit',defaultVal=300.0_pREAL))
|
||||
call fftw_set_timelimit(num_grid_fft%get_asReal('FFTW_timelimit',defaultVal=300.0_pREAL))
|
||||
|
||||
print'(/,1x,a)', 'FFTW initialized'; flush(IO_STDOUT)
|
||||
|
||||
|
|
|
|||
|
|
@ -16,7 +16,7 @@ module homogenization
|
|||
use HDF5
|
||||
use HDF5_utilities
|
||||
use result
|
||||
use lattice
|
||||
use crystal
|
||||
|
||||
implicit none(type,external)
|
||||
private
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
submodule(homogenization:mechanical) RGC
|
||||
use rotations
|
||||
use lattice
|
||||
use crystal
|
||||
|
||||
type :: tParameters
|
||||
integer, dimension(:), allocatable :: &
|
||||
|
|
@ -654,7 +654,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
|
|||
|
||||
C = phase_homogenizedC66(material_ID_phase(co,ce),material_entry_phase(co,ce)) ! damage not included!
|
||||
|
||||
equivalentMu = lattice_isotropic_mu(C,'isostrain')
|
||||
equivalentMu = crystal_isotropic_mu(C,'isostrain')
|
||||
|
||||
end function equivalentMu
|
||||
|
||||
|
|
|
|||
|
|
@ -20,7 +20,7 @@ module materialpoint
|
|||
use rotations
|
||||
use polynomials
|
||||
use tables
|
||||
use lattice
|
||||
use crystal
|
||||
use material
|
||||
use phase
|
||||
use homogenization
|
||||
|
|
@ -64,7 +64,7 @@ subroutine materialpoint_initAll()
|
|||
call rotations_init()
|
||||
call polynomials_init()
|
||||
call tables_init()
|
||||
call lattice_init()
|
||||
call crystal_init()
|
||||
#if defined(MESH)
|
||||
call discretization_mesh_init(restart=CLI_restartInc>0)
|
||||
#elif defined(GRID)
|
||||
|
|
|
|||
32
src/misc.f90
32
src/misc.f90
|
|
@ -5,6 +5,7 @@
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
module misc
|
||||
use prec
|
||||
use constants
|
||||
|
||||
implicit none(type,external)
|
||||
private
|
||||
|
|
@ -18,7 +19,8 @@ module misc
|
|||
|
||||
public :: &
|
||||
misc_init, &
|
||||
misc_optional
|
||||
misc_optional, &
|
||||
misc_prefixOptions
|
||||
|
||||
contains
|
||||
|
||||
|
|
@ -110,6 +112,28 @@ pure function misc_optional_str(given,default) result(var)
|
|||
|
||||
end function misc_optional_str
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Add prefix to options in string.
|
||||
!> @detail An option starts with a dash followed by at least one letter.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function misc_prefixOptions(string,prefix) result(prefixed)
|
||||
|
||||
character(len=*), intent(in) :: string,prefix
|
||||
character(len=:), allocatable :: prefixed
|
||||
|
||||
integer :: i,N
|
||||
|
||||
|
||||
prefixed = ''
|
||||
N = len(string)
|
||||
do i = 1, N
|
||||
prefixed = prefixed//string(i:i)
|
||||
if (string(i:i) == '-' .and. verify(string(min(i+1,N):min(i+1,N)),LOWER//UPPER) == 0) &
|
||||
prefixed = prefixed//prefix
|
||||
end do
|
||||
|
||||
end function misc_prefixOptions
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Check correctness of some misc functions.
|
||||
|
|
@ -117,6 +141,8 @@ end function misc_optional_str
|
|||
subroutine misc_selfTest()
|
||||
|
||||
real(pREAL) :: r
|
||||
character(len=:), allocatable :: str,out
|
||||
|
||||
|
||||
call random_number(r)
|
||||
if (test_str('DAMASK') /= 'DAMASK') error stop 'optional_str, present'
|
||||
|
|
@ -132,6 +158,10 @@ subroutine misc_selfTest()
|
|||
if (.not. test_bool()) error stop 'optional_bool, not present'
|
||||
if (misc_optional(default=r>0.5_pREAL) .neqv. r>0.5_pREAL) error stop 'optional_bool, default only'
|
||||
|
||||
str='-a -1 -more 123 -flag -'
|
||||
out=misc_prefixOptions(str,'p_')
|
||||
if (out /= '-p_a -1 -p_more 123 -p_flag -') error stop 'misc_prefixOptions'
|
||||
|
||||
contains
|
||||
|
||||
function test_str(str_in) result(str_out)
|
||||
|
|
|
|||
|
|
@ -14,7 +14,7 @@ module phase
|
|||
use config
|
||||
use material
|
||||
use result
|
||||
use lattice
|
||||
use crystal
|
||||
use discretization
|
||||
use parallelization
|
||||
use HDF5
|
||||
|
|
@ -358,7 +358,7 @@ module phase
|
|||
config, &
|
||||
material, &
|
||||
result, &
|
||||
lattice, &
|
||||
crystal, &
|
||||
discretization, &
|
||||
HDF5_utilities
|
||||
#endif
|
||||
|
|
|
|||
|
|
@ -77,7 +77,7 @@ module function anisobrittle_init() result(mySources)
|
|||
prm%s_crit = src%get_as1dReal('s_crit',requiredSize=size(N_cl))
|
||||
prm%g_crit = src%get_as1dReal('g_crit',requiredSize=size(N_cl))
|
||||
|
||||
prm%cleavage_systems = lattice_SchmidMatrix_cleavage(N_cl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%cleavage_systems = crystal_SchmidMatrix_cleavage(N_cl,phase_lattice(ph),phase_cOverA(ph))
|
||||
|
||||
! expand: family => system
|
||||
prm%s_crit = math_expand(prm%s_crit,N_cl)
|
||||
|
|
|
|||
|
|
@ -92,7 +92,7 @@ module subroutine thermalexpansion_LiAndItsTangent(Li, dLi_dTstar, ph,me)
|
|||
Alpha = 0.0_pREAL
|
||||
Alpha(1,1) = prm%Alpha_11%at(T)
|
||||
if (any(phase_lattice(ph) == ['hP','tI'])) Alpha(3,3) = prm%Alpha_33%at(T)
|
||||
Alpha = lattice_symmetrize_33(Alpha,phase_lattice(ph))
|
||||
Alpha = crystal_symmetrize_33(Alpha,phase_lattice(ph))
|
||||
Li = dot_T * Alpha
|
||||
|
||||
end associate
|
||||
|
|
|
|||
|
|
@ -97,7 +97,7 @@ pure module function elastic_C66(ph,en) result(C66)
|
|||
|
||||
if (phase_lattice(ph) == 'tI') C66(6,6) = prm%C_66%at(T)
|
||||
|
||||
C66 = lattice_symmetrize_C66(C66,phase_lattice(ph))
|
||||
C66 = crystal_symmetrize_C66(C66,phase_lattice(ph))
|
||||
|
||||
end associate
|
||||
|
||||
|
|
@ -119,7 +119,7 @@ pure module function elastic_mu(ph,en,isotropic_bound) result(mu)
|
|||
|
||||
associate(prm => param(ph))
|
||||
|
||||
mu = lattice_isotropic_mu(elastic_C66(ph,en),isotropic_bound,phase_lattice(ph))
|
||||
mu = crystal_isotropic_mu(elastic_C66(ph,en),isotropic_bound,phase_lattice(ph))
|
||||
|
||||
end associate
|
||||
|
||||
|
|
@ -141,7 +141,7 @@ pure module function elastic_nu(ph,en,isotropic_bound) result(nu)
|
|||
|
||||
associate(prm => param(ph))
|
||||
|
||||
nu = lattice_isotropic_nu(elastic_C66(ph,en),isotropic_bound,phase_lattice(ph))
|
||||
nu = crystal_isotropic_nu(elastic_C66(ph,en),isotropic_bound,phase_lattice(ph))
|
||||
|
||||
end associate
|
||||
|
||||
|
|
|
|||
|
|
@ -149,13 +149,13 @@ module function plastic_dislotungsten_init() result(myPlasticity)
|
|||
N_sl = pl%get_as1dInt('N_sl',defaultVal=emptyIntArray)
|
||||
prm%sum_N_sl = sum(abs(N_sl))
|
||||
slipActive: if (prm%sum_N_sl > 0) then
|
||||
prm%systems_sl = lattice_labels_slip(N_sl,phase_lattice(ph))
|
||||
prm%P_sl = lattice_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%systems_sl = crystal_labels_slip(N_sl,phase_lattice(ph))
|
||||
prm%P_sl = crystal_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
|
||||
if (phase_lattice(ph) == 'cI') then
|
||||
a = pl%get_as1dReal('a_nonSchmid',defaultVal = emptyRealArray)
|
||||
prm%P_nS_pos = lattice_nonSchmidMatrix(N_sl,a,+1)
|
||||
prm%P_nS_neg = lattice_nonSchmidMatrix(N_sl,a,-1)
|
||||
prm%P_nS_pos = crystal_nonSchmidMatrix(N_sl,a,+1)
|
||||
prm%P_nS_neg = crystal_nonSchmidMatrix(N_sl,a,-1)
|
||||
else
|
||||
prm%P_nS_pos = prm%P_sl
|
||||
prm%P_nS_neg = prm%P_sl
|
||||
|
|
@ -184,13 +184,13 @@ module function plastic_dislotungsten_init() result(myPlasticity)
|
|||
prm%d_caron = prm%b_sl * pl%get_asReal('D_a')
|
||||
prm%f_at = prm%b_sl**3*pl%get_asReal('f_at')
|
||||
|
||||
prm%h_sl_sl = lattice_interaction_SlipBySlip(N_sl,pl%get_as1dReal('h_sl-sl'), &
|
||||
prm%h_sl_sl = crystal_interaction_SlipBySlip(N_sl,pl%get_as1dReal('h_sl-sl'), &
|
||||
phase_lattice(ph))
|
||||
|
||||
prm%forestProjection = spread( f_edge,1,prm%sum_N_sl) &
|
||||
* lattice_forestProjection_edge (N_sl,phase_lattice(ph),phase_cOverA(ph)) &
|
||||
* crystal_forestProjection_edge (N_sl,phase_lattice(ph),phase_cOverA(ph)) &
|
||||
+ spread(1.0_pREAL-f_edge,1,prm%sum_N_sl) &
|
||||
* lattice_forestProjection_screw(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
* crystal_forestProjection_screw(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
|
||||
! sanity checks
|
||||
if ( prm%D_0 < 0.0_pREAL) extmsg = trim(extmsg)//' D_0'
|
||||
|
|
|
|||
|
|
@ -73,7 +73,7 @@ submodule(phase:plastic) dislotwin
|
|||
integer, allocatable, dimension(:,:) :: &
|
||||
fcc_twinNucleationSlipPair ! ToDo: Better name? Is also used for trans
|
||||
character(len=:), allocatable :: &
|
||||
lattice_tr, &
|
||||
crystal_tr, &
|
||||
isotropic_bound
|
||||
character(len=pSTRLEN), allocatable, dimension(:) :: &
|
||||
output
|
||||
|
|
@ -202,9 +202,9 @@ module function plastic_dislotwin_init() result(myPlasticity)
|
|||
N_sl = pl%get_as1dInt('N_sl',defaultVal=emptyIntArray)
|
||||
prm%sum_N_sl = sum(abs(N_sl))
|
||||
slipActive: if (prm%sum_N_sl > 0) then
|
||||
prm%systems_sl = lattice_labels_slip(N_sl,phase_lattice(ph))
|
||||
prm%P_sl = lattice_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%n0_sl = lattice_slip_normal(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%systems_sl = crystal_labels_slip(N_sl,phase_lattice(ph))
|
||||
prm%P_sl = crystal_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%n0_sl = crystal_slip_normal(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
|
||||
prm%extendedDislocations = pl%get_asBool('extend_dislocations',defaultVal=.false.)
|
||||
prm%omitDipoles = pl%get_asBool('omit_dipoles', defaultVal=.false.)
|
||||
|
|
@ -226,15 +226,15 @@ module function plastic_dislotwin_init() result(myPlasticity)
|
|||
defaultVal=[(0.0_pREAL,i=1,size(N_sl))]),N_sl)
|
||||
prm%d_caron = prm%b_sl * pl%get_asReal('D_a')
|
||||
|
||||
prm%h_sl_sl = lattice_interaction_SlipBySlip(N_sl,pl%get_as1dReal('h_sl-sl'),phase_lattice(ph))
|
||||
prm%h_sl_sl = crystal_interaction_SlipBySlip(N_sl,pl%get_as1dReal('h_sl-sl'),phase_lattice(ph))
|
||||
|
||||
prm%forestProjection = spread( f_edge,1,prm%sum_N_sl) &
|
||||
* lattice_forestProjection_edge (N_sl,phase_lattice(ph),phase_cOverA(ph)) &
|
||||
* crystal_forestProjection_edge (N_sl,phase_lattice(ph),phase_cOverA(ph)) &
|
||||
+ spread(1.0_pREAL-f_edge,1,prm%sum_N_sl) &
|
||||
* lattice_forestProjection_screw(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
* crystal_forestProjection_screw(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
|
||||
prm%fccTwinTransNucleation = phase_lattice(ph) == 'cF' .and. N_sl(1) == 12
|
||||
if (prm%fccTwinTransNucleation) prm%fcc_twinNucleationSlipPair = lattice_CF_TWINNUCLEATIONSLIPPAIR
|
||||
if (prm%fccTwinTransNucleation) prm%fcc_twinNucleationSlipPair = crystal_CF_TWINNUCLEATIONSLIPPAIR
|
||||
|
||||
! multiplication factor according to crystal structure (nearest neighbors bcc vs fcc/hex)
|
||||
! details: Argon & Moffat, Acta Metallurgica, Vol. 29, pg 293 to 299, 1981
|
||||
|
|
@ -274,9 +274,9 @@ module function plastic_dislotwin_init() result(myPlasticity)
|
|||
prm%N_tw = pl%get_as1dInt('N_tw', defaultVal=emptyIntArray)
|
||||
prm%sum_N_tw = sum(abs(prm%N_tw))
|
||||
twinActive: if (prm%sum_N_tw > 0) then
|
||||
prm%systems_tw = lattice_labels_twin(prm%N_tw,phase_lattice(ph))
|
||||
prm%P_tw = lattice_SchmidMatrix_twin(prm%N_tw,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%gamma_char_tw = lattice_characteristicShear_Twin(prm%N_tw,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%systems_tw = crystal_labels_twin(prm%N_tw,phase_lattice(ph))
|
||||
prm%P_tw = crystal_SchmidMatrix_twin(prm%N_tw,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%gamma_char_tw = crystal_characteristicShear_Twin(prm%N_tw,phase_lattice(ph),phase_cOverA(ph))
|
||||
|
||||
prm%L_tw = pl%get_asReal('L_tw')
|
||||
prm%i_tw = pl%get_asReal('i_tw')
|
||||
|
|
@ -285,7 +285,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
|
|||
prm%t_tw = math_expand(pl%get_as1dReal('t_tw', requiredSize=size(prm%N_tw)),prm%N_tw)
|
||||
prm%r = math_expand(pl%get_as1dReal('p_tw', requiredSize=size(prm%N_tw)),prm%N_tw)
|
||||
|
||||
prm%h_tw_tw = lattice_interaction_TwinByTwin(prm%N_tw,pl%get_as1dReal('h_tw-tw'), &
|
||||
prm%h_tw_tw = crystal_interaction_TwinByTwin(prm%N_tw,pl%get_as1dReal('h_tw-tw'), &
|
||||
phase_lattice(ph))
|
||||
|
||||
! sanity checks
|
||||
|
|
@ -309,7 +309,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
|
|||
prm%N_tr = pl%get_as1dInt('N_tr', defaultVal=emptyIntArray)
|
||||
prm%sum_N_tr = sum(abs(prm%N_tr))
|
||||
transActive: if (prm%sum_N_tr > 0) then
|
||||
prm%P_tr = lattice_SchmidMatrix_trans(prm%N_tr,'hP',prm%cOverA_hP)
|
||||
prm%P_tr = crystal_SchmidMatrix_trans(prm%N_tr,'hP',prm%cOverA_hP)
|
||||
|
||||
prm%Delta_G = polynomial(pl,'Delta_G','T')
|
||||
prm%i_tr = pl%get_asReal('i_tr')
|
||||
|
|
@ -324,7 +324,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
|
|||
a_cF = prm%b_tr(1)*sqrt(6.0_pREAL) ! b_tr is Shockley partial
|
||||
prm%h = 5.0_pREAL * a_cF/sqrt(3.0_pREAL)
|
||||
prm%rho = 4.0_pREAL/(sqrt(3.0_pREAL)*a_cF**2)/N_A
|
||||
prm%h_tr_tr = lattice_interaction_TransByTrans(prm%N_tr,pl%get_as1dReal('h_tr-tr'),&
|
||||
prm%h_tr_tr = crystal_interaction_TransByTrans(prm%N_tr,pl%get_as1dReal('h_tr-tr'),&
|
||||
phase_lattice(ph))
|
||||
|
||||
|
||||
|
|
@ -372,13 +372,13 @@ module function plastic_dislotwin_init() result(myPlasticity)
|
|||
prm%Gamma_sf = polynomial(pl,'Gamma_sf','T')
|
||||
|
||||
slipAndTwinActive: if (prm%sum_N_sl * prm%sum_N_tw > 0) then
|
||||
prm%h_sl_tw = lattice_interaction_SlipByTwin(N_sl,prm%N_tw,pl%get_as1dReal('h_sl-tw'), &
|
||||
prm%h_sl_tw = crystal_interaction_SlipByTwin(N_sl,prm%N_tw,pl%get_as1dReal('h_sl-tw'), &
|
||||
phase_lattice(ph))
|
||||
if (prm%fccTwinTransNucleation .and. size(prm%N_tw) /= 1) extmsg = trim(extmsg)//' N_tw: nucleation'
|
||||
end if slipAndTwinActive
|
||||
|
||||
slipAndTransActive: if (prm%sum_N_sl * prm%sum_N_tr > 0) then
|
||||
prm%h_sl_tr = lattice_interaction_SlipByTrans(N_sl,prm%N_tr,pl%get_as1dReal('h_sl-tr'), &
|
||||
prm%h_sl_tr = crystal_interaction_SlipByTrans(N_sl,prm%N_tr,pl%get_as1dReal('h_sl-tr'), &
|
||||
phase_lattice(ph))
|
||||
if (prm%fccTwinTransNucleation .and. size(prm%N_tr) /= 1) extmsg = trim(extmsg)//' N_tr: nucleation'
|
||||
end if slipAndTransActive
|
||||
|
|
@ -480,7 +480,7 @@ module function plastic_dislotwin_homogenizedC(ph,en) result(homogenizedC)
|
|||
homogenizedC = f_matrix * C
|
||||
|
||||
twinActive: if (prm%sum_N_tw > 0) then
|
||||
C66_tw = lattice_C66_twin(prm%N_tw,C,phase_lattice(ph),phase_cOverA(ph))
|
||||
C66_tw = crystal_C66_twin(prm%N_tw,C,phase_lattice(ph),phase_cOverA(ph))
|
||||
do i = 1, prm%sum_N_tw
|
||||
homogenizedC = homogenizedC &
|
||||
+ stt%f_tw(i,en)*C66_tw(1:6,1:6,i)
|
||||
|
|
@ -488,7 +488,7 @@ module function plastic_dislotwin_homogenizedC(ph,en) result(homogenizedC)
|
|||
end if twinActive
|
||||
|
||||
transActive: if (prm%sum_N_tr > 0) then
|
||||
C66_tr = lattice_C66_trans(prm%N_tr,C,'hP',prm%cOverA_hP)
|
||||
C66_tr = crystal_C66_trans(prm%N_tr,C,'hP',prm%cOverA_hP)
|
||||
do i = 1, prm%sum_N_tr
|
||||
homogenizedC = homogenizedC &
|
||||
+ stt%f_tr(i,en)*C66_tr(1:6,1:6,i)
|
||||
|
|
|
|||
|
|
@ -139,14 +139,14 @@ module function plastic_kinehardening_init() result(myPlasticity)
|
|||
N_sl = pl%get_as1dInt('N_sl',defaultVal=emptyIntArray)
|
||||
prm%sum_N_sl = sum(abs(N_sl))
|
||||
slipActive: if (prm%sum_N_sl > 0) then
|
||||
prm%systems_sl = lattice_labels_slip(N_sl,phase_lattice(ph))
|
||||
prm%P = lattice_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%systems_sl = crystal_labels_slip(N_sl,phase_lattice(ph))
|
||||
prm%P = crystal_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
|
||||
if (phase_lattice(ph) == 'cI') then
|
||||
a = pl%get_as1dReal('a_nonSchmid',defaultVal=emptyRealArray)
|
||||
prm%nonSchmidActive = size(a) > 0
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prm%P_nS_pos = lattice_nonSchmidMatrix(N_sl,a,+1)
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prm%P_nS_neg = lattice_nonSchmidMatrix(N_sl,a,-1)
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prm%P_nS_pos = crystal_nonSchmidMatrix(N_sl,a,+1)
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prm%P_nS_neg = crystal_nonSchmidMatrix(N_sl,a,-1)
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else
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prm%P_nS_pos = prm%P
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prm%P_nS_neg = prm%P
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@ -155,7 +155,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
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prm%dot_gamma_0 = pl%get_asReal('dot_gamma_0')
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prm%n = pl%get_asReal('n')
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prm%h_sl_sl = lattice_interaction_SlipBySlip(N_sl,pl%get_as1dReal('h_sl-sl'), &
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prm%h_sl_sl = crystal_interaction_SlipBySlip(N_sl,pl%get_as1dReal('h_sl-sl'), &
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phase_lattice(ph))
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xi_0 = math_expand(pl%get_as1dReal('xi_0', requiredSize=size(N_sl)),N_sl)
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|
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@ -249,30 +249,30 @@ module function plastic_nonlocal_init() result(myPlasticity)
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ini%N_sl = pl%get_as1dInt('N_sl',defaultVal=emptyIntArray)
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prm%sum_N_sl = sum(abs(ini%N_sl))
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slipActive: if (prm%sum_N_sl > 0) then
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prm%systems_sl = lattice_labels_slip(ini%N_sl,phase_lattice(ph))
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prm%P_sl = lattice_SchmidMatrix_slip(ini%N_sl,phase_lattice(ph), phase_cOverA(ph))
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prm%systems_sl = crystal_labels_slip(ini%N_sl,phase_lattice(ph))
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prm%P_sl = crystal_SchmidMatrix_slip(ini%N_sl,phase_lattice(ph), phase_cOverA(ph))
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if (phase_lattice(ph) == 'cI') then
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a = pl%get_as1dReal('a_nonSchmid',defaultVal = emptyRealArray)
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if (size(a) > 0) prm%nonSchmidActive = .true.
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prm%P_nS_pos = lattice_nonSchmidMatrix(ini%N_sl,a,+1)
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||||
prm%P_nS_neg = lattice_nonSchmidMatrix(ini%N_sl,a,-1)
|
||||
prm%P_nS_pos = crystal_nonSchmidMatrix(ini%N_sl,a,+1)
|
||||
prm%P_nS_neg = crystal_nonSchmidMatrix(ini%N_sl,a,-1)
|
||||
else
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||||
prm%P_nS_pos = prm%P_sl
|
||||
prm%P_nS_neg = prm%P_sl
|
||||
end if
|
||||
|
||||
prm%h_sl_sl = lattice_interaction_SlipBySlip(ini%N_sl,pl%get_as1dReal('h_sl-sl'), &
|
||||
prm%h_sl_sl = crystal_interaction_SlipBySlip(ini%N_sl,pl%get_as1dReal('h_sl-sl'), &
|
||||
phase_lattice(ph))
|
||||
|
||||
prm%forestProjection_edge = lattice_forestProjection_edge (ini%N_sl,phase_lattice(ph),&
|
||||
prm%forestProjection_edge = crystal_forestProjection_edge (ini%N_sl,phase_lattice(ph),&
|
||||
phase_cOverA(ph))
|
||||
prm%forestProjection_screw = lattice_forestProjection_screw(ini%N_sl,phase_lattice(ph),&
|
||||
prm%forestProjection_screw = crystal_forestProjection_screw(ini%N_sl,phase_lattice(ph),&
|
||||
phase_cOverA(ph))
|
||||
|
||||
prm%slip_direction = lattice_slip_direction (ini%N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%slip_transverse = lattice_slip_transverse(ini%N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%slip_normal = lattice_slip_normal (ini%N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%slip_direction = crystal_slip_direction (ini%N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%slip_transverse = crystal_slip_transverse(ini%N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%slip_normal = crystal_slip_normal (ini%N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
|
||||
! collinear systems (only for octahedral slip systems in fcc)
|
||||
allocate(prm%colinearSystem(prm%sum_N_sl), source = -1)
|
||||
|
|
|
|||
|
|
@ -149,21 +149,21 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
|
|||
prm%h_int = math_expand(pl%get_as1dReal('h_int', requiredSize=size(N_sl), &
|
||||
defaultVal=[(0.0_pREAL,i=1,size(N_sl))]),N_sl)
|
||||
|
||||
prm%h_sl_sl = lattice_interaction_SlipBySlip(N_sl,pl%get_as1dReal('h_sl-sl'),phase_lattice(ph))
|
||||
prm%h_sl_sl = crystal_interaction_SlipBySlip(N_sl,pl%get_as1dReal('h_sl-sl'),phase_lattice(ph))
|
||||
|
||||
prm%P_sl = lattice_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%P_sl = crystal_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
|
||||
if (phase_lattice(ph) == 'cI') then
|
||||
a = pl%get_as1dReal('a_nonSchmid',defaultVal=emptyRealArray)
|
||||
if (size(a) > 0) prm%nonSchmidActive = .true.
|
||||
prm%P_nS_pos = lattice_nonSchmidMatrix(N_sl,a,+1)
|
||||
prm%P_nS_neg = lattice_nonSchmidMatrix(N_sl,a,-1)
|
||||
prm%P_nS_pos = crystal_nonSchmidMatrix(N_sl,a,+1)
|
||||
prm%P_nS_neg = crystal_nonSchmidMatrix(N_sl,a,-1)
|
||||
else
|
||||
prm%P_nS_pos = prm%P_sl
|
||||
prm%P_nS_neg = prm%P_sl
|
||||
end if
|
||||
|
||||
prm%systems_sl = lattice_labels_slip(N_sl,phase_lattice(ph))
|
||||
prm%systems_sl = crystal_labels_slip(N_sl,phase_lattice(ph))
|
||||
|
||||
! sanity checks
|
||||
if ( prm%dot_gamma_0_sl <= 0.0_pREAL) extmsg = trim(extmsg)//' dot_gamma_0_sl'
|
||||
|
|
@ -196,11 +196,11 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
|
|||
|
||||
xi_0_tw = math_expand(pl%get_as1dReal('xi_0_tw',requiredSize=size(N_tw)),N_tw)
|
||||
|
||||
prm%gamma_char = lattice_characteristicShear_twin(N_tw,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%h_tw_tw = lattice_interaction_TwinByTwin(N_tw,pl%get_as1dReal('h_tw-tw'),phase_lattice(ph))
|
||||
prm%gamma_char = crystal_characteristicShear_twin(N_tw,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%h_tw_tw = crystal_interaction_TwinByTwin(N_tw,pl%get_as1dReal('h_tw-tw'),phase_lattice(ph))
|
||||
|
||||
prm%P_tw = lattice_SchmidMatrix_twin(N_tw,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%systems_tw = lattice_labels_twin(N_tw,phase_lattice(ph))
|
||||
prm%P_tw = crystal_SchmidMatrix_twin(N_tw,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%systems_tw = crystal_labels_twin(N_tw,phase_lattice(ph))
|
||||
|
||||
! sanity checks
|
||||
if (prm%dot_gamma_0_tw <= 0.0_pREAL) extmsg = trim(extmsg)//' dot_gamma_0_tw'
|
||||
|
|
@ -216,9 +216,9 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
|
|||
! slip-twin related parameters
|
||||
slipAndTwinActive: if (prm%sum_N_sl > 0 .and. prm%sum_N_tw > 0) then
|
||||
prm%h_0_tw_sl = pl%get_asReal('h_0_tw-sl')
|
||||
prm%h_sl_tw = lattice_interaction_SlipByTwin(N_sl,N_tw,pl%get_as1dReal('h_sl-tw'), &
|
||||
prm%h_sl_tw = crystal_interaction_SlipByTwin(N_sl,N_tw,pl%get_as1dReal('h_sl-tw'), &
|
||||
phase_lattice(ph))
|
||||
prm%h_tw_sl = lattice_interaction_TwinBySlip(N_tw,N_sl,pl%get_as1dReal('h_tw-sl'), &
|
||||
prm%h_tw_sl = crystal_interaction_TwinBySlip(N_tw,N_sl,pl%get_as1dReal('h_tw-sl'), &
|
||||
phase_lattice(ph))
|
||||
else slipAndTwinActive
|
||||
allocate(prm%h_sl_tw(prm%sum_N_sl,prm%sum_N_tw)) ! at least one dimension is 0
|
||||
|
|
|
|||
|
|
@ -104,7 +104,7 @@ module subroutine thermal_init(phases)
|
|||
param(ph)%C_p = thermal%get_asReal('C_p')
|
||||
param(ph)%K(1,1) = thermal%get_asReal('K_11')
|
||||
if (any(phase_lattice(ph) == ['hP','tI'])) param(ph)%K(3,3) = thermal%get_asReal('K_33')
|
||||
param(ph)%K = lattice_symmetrize_33(param(ph)%K,phase_lattice(ph))
|
||||
param(ph)%K = crystal_symmetrize_33(param(ph)%K,phase_lattice(ph))
|
||||
|
||||
#if defined(__GFORTRAN__)
|
||||
param(ph)%output = output_as1dStr(thermal)
|
||||
|
|
|
|||
Loading…
Reference in New Issue