polishing
This commit is contained in:
Martin Diehl
parent
33aaa94865
commit
eb08f9f0b2
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@ -19,7 +19,7 @@ module subroutine plastic_none_init
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p, &
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NipcMyPhase
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write(6,'(/,a)') ' <<<+- plastic_'//PLASTICITY_NONE_label//' init -+>>>'; flush(6)
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write(6,'(/,a)') ' <<<+- plastic_'//PLASTICITY_NONE_LABEL//' init -+>>>'; flush(6)
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Ninstance = count(phase_plasticity == PLASTICITY_NONE_ID)
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if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
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@ -53,8 +53,8 @@ submodule(constitutive) plastic_nonlocal
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atomicVolume, & !< atomic volume
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Dsd0, & !< prefactor for self-diffusion coefficient
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selfDiffusionEnergy, & !< activation enthalpy for diffusion
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aTolRho, & !< absolute tolerance for dislocation density in state integration
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aTolShear, & !< absolute tolerance for accumulated shear in state integration
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atol_rho, & !< absolute tolerance for dislocation density in state integration
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atol_gamma, & !< absolute tolerance for accumulated shear in state integration
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significantRho, & !< density considered significant
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significantN, & !< number of dislocations considered significant
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doublekinkwidth, & !< width of a doubkle kink in multiples of the burgers vector length b
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@ -182,7 +182,7 @@ module subroutine plastic_nonlocal_init
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structure
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integer :: NofMyPhase
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write(6,'(/,a)') ' <<<+- constitutive_'//PLASTICITY_NONLOCAL_label//' init -+>>>'; flush(6)
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write(6,'(/,a)') ' <<<+- constitutive_'//PLASTICITY_NONLOCAL_LABEL//' init -+>>>'; flush(6)
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write(6,'(/,a)') ' Reuber et al., Acta Materialia 71:333–348, 2014'
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write(6,'(a)') ' https://doi.org/10.1016/j.actamat.2014.03.012'
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@ -214,8 +214,8 @@ module subroutine plastic_nonlocal_init
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dst => microstructure(phase_plasticityInstance(p)), &
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config => config_phase(p))
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prm%aTolRho = config%getFloat('atol_rho', defaultVal=0.0_pReal)
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prm%aTolShear = config%getFloat('atol_shear', defaultVal=0.0_pReal)
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prm%atol_rho = config%getFloat('atol_rho', defaultVal=0.0_pReal)
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prm%atol_gamma = config%getFloat('atol_shear', defaultVal=0.0_pReal)
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structure = config%getString('lattice_structure')
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@ -351,8 +351,8 @@ module subroutine plastic_nonlocal_init
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if (prm%significantN < 0.0_pReal) extmsg = trim(extmsg)//' significantN'
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if (prm%significantrho < 0.0_pReal) extmsg = trim(extmsg)//' significantrho'
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if (prm%atolshear <= 0.0_pReal) extmsg = trim(extmsg)//' atolshear'
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if (prm%atolrho <= 0.0_pReal) extmsg = trim(extmsg)//' atolrho'
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if (prm%atol_rho <= 0.0_pReal) extmsg = trim(extmsg)//' atol_rho'
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if (prm%atol_gamma <= 0.0_pReal) extmsg = trim(extmsg)//' atol_gamma'
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if (prm%CFLfactor < 0.0_pReal) extmsg = trim(extmsg)//' CFLfactor'
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if (prm%p <= 0.0_pReal .or. prm%p > 1.0_pReal) extmsg = trim(extmsg)//' p'
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@ -405,7 +405,7 @@ module subroutine plastic_nonlocal_init
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stt%rho => plasticState(p)%state (0*prm%totalNslip+1:10*prm%totalNslip,:)
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dot%rho => plasticState(p)%dotState (0*prm%totalNslip+1:10*prm%totalNslip,:)
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del%rho => plasticState(p)%deltaState (0*prm%totalNslip+1:10*prm%totalNslip,:)
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plasticState(p)%aTolState(1:10*prm%totalNslip) = prm%aTolRho
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plasticState(p)%atolState(1:10*prm%totalNslip) = prm%atol_rho
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stt%rhoSgl => plasticState(p)%state (0*prm%totalNslip+1: 8*prm%totalNslip,:)
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dot%rhoSgl => plasticState(p)%dotState (0*prm%totalNslip+1: 8*prm%totalNslip,:)
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@ -466,7 +466,7 @@ module subroutine plastic_nonlocal_init
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stt%gamma => plasticState(p)%state (10*prm%totalNslip + 1:11*prm%totalNslip ,1:NofMyPhase)
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dot%gamma => plasticState(p)%dotState (10*prm%totalNslip + 1:11*prm%totalNslip ,1:NofMyPhase)
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del%gamma => plasticState(p)%deltaState (10*prm%totalNslip + 1:11*prm%totalNslip ,1:NofMyPhase)
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plasticState(p)%aTolState(10*prm%totalNslip + 1:11*prm%totalNslip ) = prm%aTolShear
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plasticState(p)%atolState(10*prm%totalNslip + 1:11*prm%totalNslip ) = prm%atol_gamma
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plasticState(p)%slipRate => plasticState(p)%dotState (10*prm%totalNslip + 1:11*prm%totalNslip ,1:NofMyPhase)
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stt%rho_forest => plasticState(p)%state (11*prm%totalNslip + 1:12*prm%totalNslip ,1:NofMyPhase)
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@ -537,7 +537,7 @@ module subroutine plastic_nonlocal_init
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enddo
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enddo
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if (iD(param(phase_plasticityInstance(p))%totalNslip,2,phase_plasticityInstance(p)) /= plasticState(p)%sizeState) &
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call IO_error(0, ext_msg = 'state indices not properly set ('//PLASTICITY_NONLOCAL_label//')')
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call IO_error(0, ext_msg = 'state indices not properly set ('//PLASTICITY_NONLOCAL_LABEL//')')
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endif myPhase2
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@ -1665,8 +1665,8 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature, &
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#endif
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if ( any(rho(:,mob) + rhoDot(1:ns,1:4) * timestep < -prm%aTolRho) &
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.or. any(rho(:,dip) + rhoDot(1:ns,9:10) * timestep < -prm%aTolRho)) then
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if ( any(rho(:,mob) + rhoDot(1:ns,1:4) * timestep < -prm%atol_rho) &
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.or. any(rho(:,dip) + rhoDot(1:ns,9:10) * timestep < -prm%atol_rho)) then
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#ifdef DEBUG
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if (iand(debug_level(debug_constitutive),debug_levelExtensive) /= 0) then
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write(6,'(a,i5,a,i2)') '<< CONST >> evolution rate leads to negative density at el ',el,' ip ',ip
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@ -91,9 +91,9 @@ module crystallite
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subStepSizeLp, & !< size of first substep when cutback in Lp calculation
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subStepSizeLi, & !< size of first substep when cutback in Li calculation
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stepIncreaseCryst, & !< increase of next substep size when previous substep converged
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rTol_crystalliteState, & !< relative tolerance in state loop
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rTol_crystalliteStress, & !< relative tolerance in stress loop
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aTol_crystalliteStress !< absolute tolerance in stress loop
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rtol_crystalliteState, & !< relative tolerance in state loop
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rtol_crystalliteStress, & !< relative tolerance in stress loop
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atol_crystalliteStress !< absolute tolerance in stress loop
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end type tNumerics
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type(tNumerics) :: num ! numerics parameters. Better name?
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@ -171,9 +171,9 @@ subroutine crystallite_init
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num%subStepSizeLp = config_numerics%getFloat('substepsizelp', defaultVal=0.5_pReal)
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num%subStepSizeLi = config_numerics%getFloat('substepsizeli', defaultVal=0.5_pReal)
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num%rTol_crystalliteState = config_numerics%getFloat('rtol_crystallitestate', defaultVal=1.0e-6_pReal)
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num%rTol_crystalliteStress = config_numerics%getFloat('rtol_crystallitestress',defaultVal=1.0e-6_pReal)
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num%aTol_crystalliteStress = config_numerics%getFloat('atol_crystallitestress',defaultVal=1.0e-8_pReal)
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num%rtol_crystalliteState = config_numerics%getFloat('rtol_crystallitestate', defaultVal=1.0e-6_pReal)
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num%rtol_crystalliteStress = config_numerics%getFloat('rtol_crystallitestress',defaultVal=1.0e-6_pReal)
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num%atol_crystalliteStress = config_numerics%getFloat('atol_crystallitestress',defaultVal=1.0e-8_pReal)
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num%iJacoLpresiduum = config_numerics%getInt ('ijacolpresiduum', defaultVal=1)
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@ -187,9 +187,9 @@ subroutine crystallite_init
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if(num%subStepSizeLp <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeLp')
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if(num%subStepSizeLi <= 0.0_pReal) call IO_error(301,ext_msg='subStepSizeLi')
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if(num%rTol_crystalliteState <= 0.0_pReal) call IO_error(301,ext_msg='rTol_crystalliteState')
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if(num%rTol_crystalliteStress <= 0.0_pReal) call IO_error(301,ext_msg='rTol_crystalliteStress')
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if(num%aTol_crystalliteStress <= 0.0_pReal) call IO_error(301,ext_msg='aTol_crystalliteStress')
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if(num%rtol_crystalliteState <= 0.0_pReal) call IO_error(301,ext_msg='rtol_crystalliteState')
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if(num%rtol_crystalliteStress <= 0.0_pReal) call IO_error(301,ext_msg='rtol_crystalliteStress')
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if(num%atol_crystalliteStress <= 0.0_pReal) call IO_error(301,ext_msg='atol_crystalliteStress')
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if(num%iJacoLpresiduum < 1) call IO_error(301,ext_msg='iJacoLpresiduum')
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@ -651,7 +651,7 @@ subroutine crystallite_results
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integer :: p,o
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real(pReal), allocatable, dimension(:,:,:) :: selected_tensors
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type(rotation), allocatable, dimension(:) :: selected_rotations
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character(len=pStringLen) :: group,lattice_label
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character(len=pStringLen) :: group,structureLabel
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do p=1,size(config_name_phase)
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group = trim('current/constituent')//'/'//trim(config_name_phase(p))//'/generic'
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@ -694,22 +694,22 @@ subroutine crystallite_results
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'2nd Piola-Kirchoff stress','Pa')
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case('orientation')
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select case(lattice_structure(p))
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case(LATTICE_iso_ID)
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lattice_label = 'iso'
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case(LATTICE_fcc_ID)
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lattice_label = 'fcc'
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case(LATTICE_bcc_ID)
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lattice_label = 'bcc'
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case(LATTICE_bct_ID)
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lattice_label = 'bct'
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case(LATTICE_hex_ID)
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lattice_label = 'hex'
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case(LATTICE_ort_ID)
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lattice_label = 'ort'
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case(lattice_ISO_ID)
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structureLabel = 'iso'
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case(lattice_FCC_ID)
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structureLabel = 'fcc'
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case(lattice_BCC_ID)
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structureLabel = 'bcc'
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case(lattice_BCT_ID)
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structureLabel = 'bct'
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case(lattice_HEX_ID)
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structureLabel = 'hex'
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case(lattice_ORT_ID)
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structureLabel = 'ort'
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end select
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selected_rotations = select_rotations(crystallite_orientation,p)
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call results_writeDataset(group,selected_rotations,'orientation',&
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'crystal orientation as quaternion',lattice_label)
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'crystal orientation as quaternion',structureLabel)
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end select
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enddo
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enddo
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@ -824,8 +824,8 @@ logical function integrateStress(ipc,ip,el,timeFraction)
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real(pReal) steplengthLp, &
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steplengthLi, &
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dt, & ! time increment
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aTolLp, &
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aTolLi, &
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atol_Lp, &
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atol_Li, &
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devNull
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integer NiterationStressLp, & ! number of stress integrations
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NiterationStressLi, & ! number of inner stress integrations
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@ -891,13 +891,13 @@ logical function integrateStress(ipc,ip,el,timeFraction)
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S, Fi_new, ipc, ip, el)
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!* update current residuum and check for convergence of loop
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aTolLp = max(num%rTol_crystalliteStress * max(norm2(Lpguess),norm2(Lp_constitutive)), & ! absolute tolerance from largest acceptable relative error
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num%aTol_crystalliteStress) ! minimum lower cutoff
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atol_Lp = max(num%rtol_crystalliteStress * max(norm2(Lpguess),norm2(Lp_constitutive)), & ! absolute tolerance from largest acceptable relative error
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num%atol_crystalliteStress) ! minimum lower cutoff
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residuumLp = Lpguess - Lp_constitutive
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if (any(IEEE_is_NaN(residuumLp))) then
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return ! error
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elseif (norm2(residuumLp) < aTolLp) then ! converged if below absolute tolerance
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elseif (norm2(residuumLp) < atol_Lp) then ! converged if below absolute tolerance
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exit LpLoop
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elseif (NiterationStressLp == 1 .or. norm2(residuumLp) < norm2(residuumLp_old)) then ! not converged, but improved norm of residuum (always proceed in first iteration)...
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residuumLp_old = residuumLp ! ...remember old values and...
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@ -934,12 +934,12 @@ logical function integrateStress(ipc,ip,el,timeFraction)
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S, Fi_new, ipc, ip, el)
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!* update current residuum and check for convergence of loop
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aTolLi = max(num%rTol_crystalliteStress * max(norm2(Liguess),norm2(Li_constitutive)), & ! absolute tolerance from largest acceptable relative error
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num%aTol_crystalliteStress) ! minimum lower cutoff
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atol_Li = max(num%rtol_crystalliteStress * max(norm2(Liguess),norm2(Li_constitutive)), & ! absolute tolerance from largest acceptable relative error
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num%atol_crystalliteStress) ! minimum lower cutoff
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residuumLi = Liguess - Li_constitutive
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if (any(IEEE_is_NaN(residuumLi))) then
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return ! error
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elseif (norm2(residuumLi) < aTolLi) then ! converged if below absolute tolerance
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elseif (norm2(residuumLi) < atol_Li) then ! converged if below absolute tolerance
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exit LiLoop
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elseif (NiterationStressLi == 1 .or. norm2(residuumLi) < norm2(residuumLi_old)) then ! not converged, but improved norm of residuum (always proceed in first iteration)...
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residuumLi_old = residuumLi ! ...remember old values and...
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@ -1089,7 +1089,7 @@ subroutine integrateStateFPI
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crystallite_converged(g,i,e) = converged(residuum_plastic(1:sizeDotState), &
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plasticState(p)%state(1:sizeDotState,c), &
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plasticState(p)%aTolState(1:sizeDotState))
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plasticState(p)%atolState(1:sizeDotState))
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do s = 1, phase_Nsources(p)
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@ -1113,7 +1113,7 @@ subroutine integrateStateFPI
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crystallite_converged(g,i,e) = &
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crystallite_converged(g,i,e) .and. converged(residuum_source(1:sizeDotState), &
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sourceState(p)%p(s)%state(1:sizeDotState,c), &
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sourceState(p)%p(s)%aTolState(1:sizeDotState))
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sourceState(p)%p(s)%atolState(1:sizeDotState))
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enddo
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endif
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enddo; enddo; enddo
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@ -1269,7 +1269,7 @@ subroutine integrateStateAdaptiveEuler
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crystallite_converged(g,i,e) = converged(residuum_plastic(1:sizeDotState,g,i,e), &
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plasticState(p)%state(1:sizeDotState,c), &
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plasticState(p)%aTolState(1:sizeDotState))
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plasticState(p)%atolState(1:sizeDotState))
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do s = 1, phase_Nsources(p)
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sizeDotState = sourceState(p)%p(s)%sizeDotState
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@ -1280,7 +1280,7 @@ subroutine integrateStateAdaptiveEuler
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crystallite_converged(g,i,e) = &
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crystallite_converged(g,i,e) .and. converged(residuum_source(1:sizeDotState,s,g,i,e), &
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sourceState(p)%p(s)%state(1:sizeDotState,c), &
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sourceState(p)%p(s)%aTolState(1:sizeDotState))
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sourceState(p)%p(s)%atolState(1:sizeDotState))
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enddo
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endif
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@ -1497,7 +1497,7 @@ subroutine integrateStateRKCK45
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crystallite_todo(g,i,e) = converged(residuum_plastic(1:sizeDotState,g,i,e), &
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plasticState(p)%state(1:sizeDotState,cc), &
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plasticState(p)%aTolState(1:sizeDotState))
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plasticState(p)%atolState(1:sizeDotState))
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do s = 1, phase_Nsources(p)
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sizeDotState = sourceState(p)%p(s)%sizeDotState
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@ -1505,7 +1505,7 @@ subroutine integrateStateRKCK45
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crystallite_todo(g,i,e) = &
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crystallite_todo(g,i,e) .and. converged(residuum_source(1:sizeDotState,s,g,i,e), &
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sourceState(p)%p(s)%state(1:sizeDotState,cc), &
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sourceState(p)%p(s)%aTolState(1:sizeDotState))
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sourceState(p)%p(s)%atolState(1:sizeDotState))
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enddo
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endif
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enddo; enddo; enddo
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@ -1558,16 +1558,16 @@ end subroutine setConvergenceFlag
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!--------------------------------------------------------------------------------------------------
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!> @brief determines whether a point is converged
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!--------------------------------------------------------------------------------------------------
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logical pure function converged(residuum,state,aTol)
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logical pure function converged(residuum,state,atol)
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real(pReal), intent(in), dimension(:) ::&
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residuum, state, aTol
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residuum, state, atol
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real(pReal) :: &
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rTol
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rTol = num%rTol_crystalliteState
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converged = all(abs(residuum) <= max(aTol, rTol*abs(state)))
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converged = all(abs(residuum) <= max(atol, rtol*abs(state)))
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end function converged
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