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always assume indicators of length 3

This commit is contained in:
Martin Diehl 2020-02-29 17:03:01 +01:00
parent 329a965dd7
commit 0c70eefb91
1 changed files with 38 additions and 28 deletions
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66
src/lattice.f90
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@ -485,28 +485,31 @@ subroutine lattice_init
structure = config_phase(p)%getString('lattice_structure') structure = config_phase(p)%getString('lattice_structure')
select case(trim(structure)) select case(trim(structure))
case('iso') case('iso')
lattice_structure(p) = LATTICE_iso_ID lattice_structure(p) = LATTICE_ISO_ID
case('fcc') case('fcc')
lattice_structure(p) = LATTICE_fcc_ID lattice_structure(p) = LATTICE_FCC_ID
case('bcc') case('bcc')
lattice_structure(p) = LATTICE_bcc_ID lattice_structure(p) = LATTICE_BCC_ID
case('hex') case('hex')
lattice_structure(p) = LATTICE_hex_ID lattice_structure(p) = LATTICE_HEX_ID
case('bct') case('bct')
lattice_structure(p) = LATTICE_bct_ID lattice_structure(p) = LATTICE_BCT_ID
case('ort') case('ort')
lattice_structure(p) = LATTICE_ort_ID lattice_structure(p) = LATTICE_ORT_ID
case default case default
call IO_error(130,ext_msg='lattice_init: '//trim(structure)) call IO_error(130,ext_msg='lattice_init: '//trim(structure))
end select end select
lattice_C66(1:6,1:6,p) = symmetrizeC66(lattice_C66(1:6,1:6,p),structure) lattice_C66(1:6,1:6,p) = symmetrizeC66(lattice_C66(1:6,1:6,p),structure)
lattice_mu(p) = 0.2_pReal *(lattice_C66(1,1,p) -lattice_C66(1,2,p) +3.0_pReal*lattice_C66(4,4,p)) ! (C11iso-C12iso)/2 with C11iso=(3*C11+2*C12+4*C44)/5 and C12iso=(C11+4*C12-2*C44)/5 ! (C11iso-C12iso)/2 with C11iso=(3*C11+2*C12+4*C44)/5 and C12iso=(C11+4*C12-2*C44)/5
lattice_nu(p) = ( lattice_C66(1,1,p) +4.0_pReal*lattice_C66(1,2,p) -2.0_pReal*lattice_C66(4,4,p)) & lattice_mu(p) = 0.2_pReal *(lattice_C66(1,1,p) -lattice_C66(1,2,p) +3.0_pReal*lattice_C66(4,4,p))
/ (4.0_pReal*lattice_C66(1,1,p) +6.0_pReal*lattice_C66(1,2,p) +2.0_pReal*lattice_C66(4,4,p))! C12iso/(C11iso+C12iso) with C11iso=(3*C11+2*C12+4*C44)/5 and C12iso=(C11+4*C12-2*C44)/5
lattice_C66(1:6,1:6,p) = math_sym3333to66(math_Voigt66to3333(lattice_C66(1:6,1:6,p))) ! Literature data is Voigt ! C12iso/(C11iso+C12iso) with C11iso=(3*C11+2*C12+4*C44)/5 and C12iso=(C11+4*C12-2*C44)/5
lattice_nu(p) = ( lattice_C66(1,1,p) +4.0_pReal*lattice_C66(1,2,p) -2.0_pReal*lattice_C66(4,4,p)) &
/ (4.0_pReal*lattice_C66(1,1,p) +6.0_pReal*lattice_C66(1,2,p) +2.0_pReal*lattice_C66(4,4,p))
lattice_C66(1:6,1:6,p) = math_sym3333to66(math_Voigt66to3333(lattice_C66(1:6,1:6,p))) ! Literature data is in Voigt notation
do i = 1, 6 do i = 1, 6
if (abs(lattice_C66(i,i,p))<tol_math_check) & if (abs(lattice_C66(i,i,p))<tol_math_check) &
@ -514,7 +517,7 @@ subroutine lattice_init
enddo enddo
! should not be part of lattice ! SHOULD NOT BE PART OF LATTICE BEGIN
lattice_thermalConductivity(1,1,p) = config_phase(p)%getFloat('thermal_conductivity11',defaultVal=0.0_pReal) lattice_thermalConductivity(1,1,p) = config_phase(p)%getFloat('thermal_conductivity11',defaultVal=0.0_pReal)
lattice_thermalConductivity(2,2,p) = config_phase(p)%getFloat('thermal_conductivity22',defaultVal=0.0_pReal) lattice_thermalConductivity(2,2,p) = config_phase(p)%getFloat('thermal_conductivity22',defaultVal=0.0_pReal)
lattice_thermalConductivity(3,3,p) = config_phase(p)%getFloat('thermal_conductivity33',defaultVal=0.0_pReal) lattice_thermalConductivity(3,3,p) = config_phase(p)%getFloat('thermal_conductivity33',defaultVal=0.0_pReal)
@ -529,6 +532,7 @@ subroutine lattice_init
lattice_DamageDiffusion(1:3,1:3,p) = lattice_symmetrize33(lattice_DamageDiffusion(1:3,1:3,p),structure) lattice_DamageDiffusion(1:3,1:3,p) = lattice_symmetrize33(lattice_DamageDiffusion(1:3,1:3,p),structure)
lattice_DamageMobility(p) = config_phase(p)%getFloat( 'damage_mobility',defaultVal=0.0_pReal) lattice_DamageMobility(p) = config_phase(p)%getFloat( 'damage_mobility',defaultVal=0.0_pReal)
! SHOULD NOT BE PART OF LATTICE END
enddo enddo
@ -586,7 +590,7 @@ function lattice_characteristicShear_Twin(Ntwin,structure,CoverA) result(charact
myFamilies: do f = 1,size(Ntwin,1) myFamilies: do f = 1,size(Ntwin,1)
mySystems: do s = 1,Ntwin(f) mySystems: do s = 1,Ntwin(f)
a = a + 1 a = a + 1
select case(structure(1:3)) select case(structure)
case('fcc','bcc') case('fcc','bcc')
characteristicShear(a) = 0.5_pReal*sqrt(2.0_pReal) characteristicShear(a) = 0.5_pReal*sqrt(2.0_pReal)
case('hex') case('hex')
@ -630,7 +634,7 @@ function lattice_C66_twin(Ntwin,C66,structure,CoverA)
if (len_trim(structure) /= 3) & if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_C66_twin: '//trim(structure)) call IO_error(137,ext_msg='lattice_C66_twin: '//trim(structure))
select case(structure(1:3)) select case(structure)
case('fcc') case('fcc')
coordinateSystem = buildCoordinateSystem(Ntwin,LATTICE_FCC_NSLIPSYSTEM,LATTICE_FCC_SYSTEMTWIN,& coordinateSystem = buildCoordinateSystem(Ntwin,LATTICE_FCC_NSLIPSYSTEM,LATTICE_FCC_SYSTEMTWIN,&
trim(structure),0.0_pReal) trim(structure),0.0_pReal)
@ -960,7 +964,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
if (len_trim(structure) /= 3) & if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_interaction_SlipBySlip: '//trim(structure)) call IO_error(137,ext_msg='lattice_interaction_SlipBySlip: '//trim(structure))
select case(structure(1:3)) select case(structure)
case('fcc') case('fcc')
interactionTypes = FCC_INTERACTIONSLIPSLIP interactionTypes = FCC_INTERACTIONSLIPSLIP
NslipMax = LATTICE_FCC_NSLIPSYSTEM NslipMax = LATTICE_FCC_NSLIPSYSTEM
@ -1064,7 +1068,7 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,structure) resul
if (len_trim(structure) /= 3) & if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_interaction_TwinByTwin: '//trim(structure)) call IO_error(137,ext_msg='lattice_interaction_TwinByTwin: '//trim(structure))
select case(structure(1:3)) select case(structure)
case('fcc') case('fcc')
interactionTypes = FCC_INTERACTIONTWINTWIN interactionTypes = FCC_INTERACTIONTWINTWIN
NtwinMax = LATTICE_FCC_NTWINSYSTEM NtwinMax = LATTICE_FCC_NTWINSYSTEM
@ -1116,7 +1120,7 @@ function lattice_interaction_TransByTrans(Ntrans,interactionValues,structure) re
if (len_trim(structure) /= 3) & if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_interaction_TransByTrans: '//trim(structure)) call IO_error(137,ext_msg='lattice_interaction_TransByTrans: '//trim(structure))
if(structure(1:3) == 'fcc') then if(structure == 'fcc') then
interactionTypes = FCC_INTERACTIONTRANSTRANS interactionTypes = FCC_INTERACTIONTRANSTRANS
NtransMax = LATTICE_FCC_NTRANSSYSTEM NtransMax = LATTICE_FCC_NTRANSSYSTEM
else else
@ -1246,7 +1250,7 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
if (len_trim(structure) /= 3) & if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_interaction_SlipByTwin: '//trim(structure)) call IO_error(137,ext_msg='lattice_interaction_SlipByTwin: '//trim(structure))
select case(structure(1:3)) select case(structure)
case('fcc') case('fcc')
interactionTypes = FCC_INTERACTIONSLIPTWIN interactionTypes = FCC_INTERACTIONSLIPTWIN
NslipMax = LATTICE_FCC_NSLIPSYSTEM NslipMax = LATTICE_FCC_NSLIPSYSTEM
@ -1310,7 +1314,7 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,structur
if (len_trim(structure) /= 3) & if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_interaction_SlipByTrans: '//trim(structure)) call IO_error(137,ext_msg='lattice_interaction_SlipByTrans: '//trim(structure))
select case(structure(1:3)) select case(structure)
case('fcc') case('fcc')
interactionTypes = FCC_INTERACTIONSLIPTRANS interactionTypes = FCC_INTERACTIONSLIPTRANS
NslipMax = LATTICE_FCC_NSLIPSYSTEM NslipMax = LATTICE_FCC_NSLIPSYSTEM
@ -1380,7 +1384,7 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,structure)
if (len_trim(structure) /= 3) & if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_interaction_TwinBySlip: '//trim(structure)) call IO_error(137,ext_msg='lattice_interaction_TwinBySlip: '//trim(structure))
select case(structure(1:3)) select case(structure)
case('fcc') case('fcc')
interactionTypes = FCC_INTERACTIONTWINSLIP interactionTypes = FCC_INTERACTIONTWINSLIP
NtwinMax = LATTICE_FCC_NTWINSYSTEM NtwinMax = LATTICE_FCC_NTWINSYSTEM
@ -1421,7 +1425,7 @@ function lattice_SchmidMatrix_slip(Nslip,structure,cOverA) result(SchmidMatrix)
if (len_trim(structure) /= 3) & if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_SchmidMatrix_slip: '//trim(structure)) call IO_error(137,ext_msg='lattice_SchmidMatrix_slip: '//trim(structure))
select case(structure(1:3)) select case(structure)
case('fcc') case('fcc')
NslipMax = LATTICE_FCC_NSLIPSYSTEM NslipMax = LATTICE_FCC_NSLIPSYSTEM
slipSystems = LATTICE_FCC_SYSTEMSLIP slipSystems = LATTICE_FCC_SYSTEMSLIP
@ -1473,7 +1477,7 @@ function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) result(SchmidMatrix)
if (len_trim(structure) /= 3) & if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_SchmidMatrix_twin: '//trim(structure)) call IO_error(137,ext_msg='lattice_SchmidMatrix_twin: '//trim(structure))
select case(structure(1:3)) select case(structure)
case('fcc') case('fcc')
NtwinMax = LATTICE_FCC_NTWINSYSTEM NtwinMax = LATTICE_FCC_NTWINSYSTEM
twinSystems = LATTICE_FCC_SYSTEMTWIN twinSystems = LATTICE_FCC_SYSTEMTWIN
@ -1552,7 +1556,7 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,structure,cOverA) result(Schmid
if (len_trim(structure) /= 3) & if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_SchmidMatrix_cleavage: '//trim(structure)) call IO_error(137,ext_msg='lattice_SchmidMatrix_cleavage: '//trim(structure))
select case(structure(1:3)) select case(structure)
case('ort') case('ort')
NcleavageMax = LATTICE_ORT_NCLEAVAGESYSTEM NcleavageMax = LATTICE_ORT_NCLEAVAGESYSTEM
cleavageSystems = LATTICE_ORT_SYSTEMCLEAVAGE cleavageSystems = LATTICE_ORT_SYSTEMCLEAVAGE
@ -1653,7 +1657,7 @@ function lattice_labels_slip(Nslip,structure) result(labels)
if (len_trim(structure) /= 3) & if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_labels_slip: '//trim(structure)) call IO_error(137,ext_msg='lattice_labels_slip: '//trim(structure))
select case(structure(1:3)) select case(structure)
case('fcc') case('fcc')
NslipMax = LATTICE_FCC_NSLIPSYSTEM NslipMax = LATTICE_FCC_NSLIPSYSTEM
slipSystems = LATTICE_FCC_SYSTEMSLIP slipSystems = LATTICE_FCC_SYSTEMSLIP
@ -1697,7 +1701,7 @@ function lattice_labels_twin(Ntwin,structure) result(labels)
if (len_trim(structure) /= 3) & if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_labels_twin: '//trim(structure)) call IO_error(137,ext_msg='lattice_labels_twin: '//trim(structure))
select case(structure(1:3)) select case(structure)
case('fcc') case('fcc')
NtwinMax = LATTICE_FCC_NTWINSYSTEM NtwinMax = LATTICE_FCC_NTWINSYSTEM
twinSystems = LATTICE_FCC_SYSTEMTWIN twinSystems = LATTICE_FCC_SYSTEMTWIN
@ -1783,6 +1787,9 @@ function lattice_symmetrize33(T,structure) result(T_sym)
T_sym = 0.0_pReal T_sym = 0.0_pReal
if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_symmetrize33: '//trim(structure))
select case(structure) select case(structure)
case('iso','fcc','bcc') case('iso','fcc','bcc')
do k=1,3 do k=1,3
@ -1818,6 +1825,9 @@ function symmetrizeC66(C66,structure) result(C66_sym)
C66_sym = 0.0_pReal C66_sym = 0.0_pReal
if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='lattice_symmetrize33: '//trim(structure))
select case(structure) select case(structure)
case ('iso') case ('iso')
do k=1,3 do k=1,3
@ -1898,7 +1908,7 @@ function coordinateSystem_slip(Nslip,structure,cOverA) result(coordinateSystem)
if (len_trim(structure) /= 3) & if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='coordinateSystem_slip: '//trim(structure)) call IO_error(137,ext_msg='coordinateSystem_slip: '//trim(structure))
select case(structure(1:3)) select case(structure)
case('fcc') case('fcc')
NslipMax = LATTICE_FCC_NSLIPSYSTEM NslipMax = LATTICE_FCC_NSLIPSYSTEM
slipSystems = LATTICE_FCC_SYSTEMSLIP slipSystems = LATTICE_FCC_SYSTEMSLIP
@ -1996,9 +2006,9 @@ function buildCoordinateSystem(active,potential,system,structure,cOverA)
if (len_trim(structure) /= 3) & if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='buildCoordinateSystem: '//trim(structure)) call IO_error(137,ext_msg='buildCoordinateSystem: '//trim(structure))
if (trim(structure(1:3)) == 'bct' .and. cOverA > 2.0_pReal) & if (trim(structure) == 'bct' .and. cOverA > 2.0_pReal) &
call IO_error(131,ext_msg='buildCoordinateSystem:'//trim(structure)) call IO_error(131,ext_msg='buildCoordinateSystem:'//trim(structure))
if (trim(structure(1:3)) == 'hex' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) & if (trim(structure) == 'hex' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
call IO_error(131,ext_msg='buildCoordinateSystem:'//trim(structure)) call IO_error(131,ext_msg='buildCoordinateSystem:'//trim(structure))
a = 0 a = 0
@ -2007,7 +2017,7 @@ function buildCoordinateSystem(active,potential,system,structure,cOverA)
a = a + 1 a = a + 1
p = sum(potential(1:f-1))+s p = sum(potential(1:f-1))+s
select case(trim(structure(1:3))) select case(trim(structure))
case ('fcc','bcc','iso','ort','bct') case ('fcc','bcc','iso','ort','bct')
direction = system(1:3,p) direction = system(1:3,p)