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using consistent names for Bravais lattice in Fortran and Python

This commit is contained in:
Martin Diehl 2020-11-28 22:37:03 +01:00
parent 531af1af5b
commit c712332e87
11 changed files with 167 additions and 186 deletions
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2
PRIVATE

@ -1 +1 @@
Subproject commit 73cb2f63397dfb8551fa5d8cb444eb89b2d3712a
Subproject commit 172ae90e9b8ae836071c7630e80fb0b70b044fed

26
examples/ConfigFiles/Phase_Isotropic_AluminumIsotropic.yaml
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@ -1,16 +1,16 @@
# Kuo, J. C., Mikrostrukturmechanik von Bikristallen mit Kippkorngrenzen. Shaker-Verlag 2004. http://edoc.mpg.de/204079
Aluminum:
elasticity: {C_11: 110.9e9, C_12: 58.34e9, type: hooke}
generic:
mechanics:
lattice: aP
elasticity: {C_11: 110.9e9, C_12: 58.34e9, type: hooke}
output: [F, P, Fe, Fp, Lp]
lattice: iso
plasticity:
type: isotropic
output: [xi]
xi_0: 31e6
xi_inf: 63e6
dot_gamma_0: 0.001
n: 20
M: 3
h_0: 75e6
a: 2.25
plasticity:
type: isotropic
output: [xi]
xi_0: 31e6
xi_inf: 63e6
dot_gamma_0: 0.001
n: 20
M: 3
h_0: 75e6
a: 2.25

28
examples/ConfigFiles/Phase_Isotropic_FreeSurface.yaml
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@ -1,17 +1,17 @@
# Maiti and Eisenlohr 2018 Scripta Materialia
Air:
elasticity: {C_11: 10e9, C_12: 0.0, type: hooke}
generic:
mechanics:
lattice: aP
elasticity: {C_11: 10e9, C_12: 0.0, type: hooke}
output: [F, P, Fe, Fp, Lp]
lattice: iso
plasticity:
type: isotropic
output: [xi]
xi_0: 0.3e6
xi_inf: 0.6e6
dot_gamma_0: 0.001
n: 5
M: 3
h_0: 1e6
a: 2
dilatation: true
plasticity:
type: isotropic
output: [xi]
xi_0: 0.3e6
xi_inf: 0.6e6
dot_gamma_0: 0.001
n: 5
M: 3
h_0: 1e6
a: 2
dilatation: true

25
examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Ferrite.yaml
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@ -2,15 +2,16 @@
# Tasan et.al. 2015 International Journal of Plasticity
# Diehl et.al. 2015 Meccanica
Ferrite:
elasticity: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: hooke}
lattice: bcc
plasticity:
N_sl: [12, 12]
a_sl: 2.0
dot_gamma_0_sl: 0.001
h_0_sl_sl: 1000.0e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20
type: phenopowerlaw
xi_0_sl: [95.e6, 96.e6]
xi_inf_sl: [222.e6, 412.7e6]
mechanics:
lattice: cI
elasticity: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: hooke}
plasticity:
N_sl: [12, 12]
a_sl: 2.0
dot_gamma_0_sl: 0.001
h_0_sl_sl: 1000.0e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20
type: phenopowerlaw
xi_0_sl: [95.e6, 96.e6]
xi_inf_sl: [222.e6, 412.7e6]

25
examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.yaml
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@ -2,15 +2,16 @@
# Tasan et.al. 2015 International Journal of Plasticity
# Diehl et.al. 2015 Meccanica
Martensite:
elasticity: {C_11: 417.4e9, C_12: 242.4e9, C_44: 211.1e9, type: hooke}
lattice: bcc
plasticity:
N_sl: [12, 12]
a_sl: 2.0
dot_gamma_0_sl: 0.001
h_0_sl_sl: 563.0e9
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20
type: phenopowerlaw
xi_0_sl: [405.8e6, 456.7e6]
xi_inf_sl: [872.9e6, 971.2e6]
mechanics:
lattice: cI
elasticity: {C_11: 417.4e9, C_12: 242.4e9, C_44: 211.1e9, type: hooke}
plasticity:
N_sl: [12, 12]
a_sl: 2.0
dot_gamma_0_sl: 0.001
h_0_sl_sl: 563.0e9
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20
type: phenopowerlaw
xi_0_sl: [405.8e6, 456.7e6]
xi_inf_sl: [872.9e6, 971.2e6]

34
examples/FEM/polyXtal/material.yaml
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@ -1,26 +1,26 @@
homogenization:
SX:
N_constituents: 1
mech: {type: none}
mechanics: {type: none}
phase:
Aluminum:
elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
generic:
output: [F, P, Fe, Fp, Lp]
lattice: fcc
plasticity:
N_sl: [12]
a_sl: 2.25
atol_xi: 1.0
dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20
output: [xi_sl]
type: phenopowerlaw
xi_0_sl: [31e6]
xi_inf_sl: [63e6]
mechanics:
lattice: cF
output: [F, P, F_e, F_p, L_p]
elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
plasticity:
N_sl: [12]
a_sl: 2.25
atol_xi: 1.0
dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20
output: [xi_sl]
type: phenopowerlaw
xi_0_sl: [31e6]
xi_inf_sl: [63e6]
material:
- constituents:

2
examples/SpectralMethod/Polycrystal/material.yaml
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@ -108,7 +108,7 @@ material:
phase:
Aluminum:
lattice: fcc
lattice: cF
mechanics:
output: [F, P, F_e, F_p, L_p, O]
elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}

26
python/damask/_result.py
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@ -46,7 +46,7 @@ class Result:
self.version_major = f.attrs['DADF5_version_major']
self.version_minor = f.attrs['DADF5_version_minor']
if self.version_major != 0 or not 7 <= self.version_minor <= 8:
if self.version_major != 0 or not 7 <= self.version_minor <= 9:
raise TypeError(f'Unsupported DADF5 version {self.version_major}.{self.version_minor}')
self.structured = 'grid' in f['geometry'].attrs.keys()
@ -501,20 +501,6 @@ class Result:
return path
def get_constituent_ID(self,c=0):
"""Pointwise constituent ID."""
with h5py.File(self.fname,'r') as f:
names = f['/mapping/phase']['Name'][:,c].astype('str')
return np.array([int(n.split('_')[0]) for n in names.tolist()],dtype=np.int32)
def get_crystal_structure(self): # ToDo: extension to multi constituents/phase
"""Info about the crystal structure."""
with h5py.File(self.fname,'r') as f:
return f[self.get_dataset_location('O')[0]].attrs['Lattice'] if h5py3 else \
f[self.get_dataset_location('O')[0]].attrs['Lattice'].decode()
def enable_user_function(self,func):
globals()[func.__name__]=func
print(f'Function {func.__name__} enabled in add_calculation.')
@ -795,11 +781,11 @@ class Result:
@staticmethod
def _add_IPF_color(q,l):
m = util.scale_to_coprime(np.array(l))
o = Orientation(rotation = (rfn.structured_to_unstructured(q['data'])),
lattice = {'fcc':'cF',
'bcc':'cI',
'hex':'hP'}[q['meta']['Lattice']])
try:
lattice = {'fcc':'cF','bcc':'cI','hex':'hP'}[q['meta']['Lattice']]
except KeyError:
lattice = q['meta']['Lattice']
o = Orientation(rotation = (rfn.structured_to_unstructured(q['data'])),lattice=lattice)
return {
'data': np.uint8(o.IPF_color(l)*255),

12
src/crystallite.f90
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@ -780,17 +780,17 @@ subroutine crystallite_results
case('O')
select case(lattice_structure(p))
case(lattice_ISO_ID)
structureLabel = 'iso'
structureLabel = 'aP'
case(lattice_FCC_ID)
structureLabel = 'fcc'
structureLabel = 'cF'
case(lattice_BCC_ID)
structureLabel = 'bcc'
structureLabel = 'cI'
case(lattice_BCT_ID)
structureLabel = 'bct'
structureLabel = 'tI'
case(lattice_HEX_ID)
structureLabel = 'hex'
structureLabel = 'hP'
case(lattice_ORT_ID)
structureLabel = 'ort'
structureLabel = 'oP'
end select
selected_rotations = select_rotations(crystallite_orientation,p)
call results_writeDataset(group,selected_rotations,output_constituent(p)%label(o),&

169
src/lattice.f90
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@ -17,7 +17,7 @@ module lattice
private
!--------------------------------------------------------------------------------------------------
! face centered cubic
! face centered cubic (cF)
integer, dimension(*), parameter :: &
FCC_NSLIPSYSTEM = [12, 6] !< # of slip systems per family for fcc
@ -108,7 +108,7 @@ module lattice
],pReal),shape(FCC_SYSTEMCLEAVAGE))
!--------------------------------------------------------------------------------------------------
! body centered cubic
! body centered cubic (cI)
integer, dimension(*), parameter :: &
BCC_NSLIPSYSTEM = [12, 12] !< # of slip systems per family for bcc
@ -186,7 +186,7 @@ module lattice
],pReal),shape(BCC_SYSTEMCLEAVAGE))
!--------------------------------------------------------------------------------------------------
! hexagonal
! hexagonal (hP)
integer, dimension(*), parameter :: &
HEX_NSLIPSYSTEM = [3, 3, 3, 6, 12, 6] !< # of slip systems per family for hex
@ -279,7 +279,7 @@ module lattice
],pReal),shape(HEX_SYSTEMTWIN)) !< twin systems for hex, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
!--------------------------------------------------------------------------------------------------
! body centered tetragonal
! body centered tetragonal (tI)
integer, dimension(*), parameter :: &
BCT_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ] !< # of slip systems per family for bct (Sn) Bieler J. Electr Mater 2009
@ -361,7 +361,7 @@ module lattice
],pReal),shape(BCT_SYSTEMSLIP)) !< slip systems for bct sorted by Bieler
!--------------------------------------------------------------------------------------------------
! orthorhombic
! orthorhombic primitive (oP)
integer, dimension(*), parameter :: &
ORT_NCLEAVAGESYSTEM = [1, 1, 1] !< # of cleavage systems per family for ortho
@ -457,7 +457,7 @@ subroutine lattice_init
phase, &
mech, &
elasticity
print'(/,a)', ' <<<+- lattice init -+>>>'; flush(IO_STDOUT)
phases => config_material%get('phase')
@ -490,18 +490,18 @@ subroutine lattice_init
lattice_C66(6,6,p) = elasticity%get_asFloat('C_66',defaultVal=0.0_pReal)
select case(phase%get_asString('lattice'))
case('iso')
lattice_structure(p) = lattice_ISO_ID
case('fcc')
case('cF')
lattice_structure(p) = lattice_FCC_ID
case('bcc')
case('cI')
lattice_structure(p) = lattice_BCC_ID
case('hex')
case('hP')
lattice_structure(p) = lattice_HEX_ID
case('bct')
case('tI')
lattice_structure(p) = lattice_BCT_ID
case('ort')
case('oP')
lattice_structure(p) = lattice_ORT_ID
case('aP')
lattice_structure(p) = lattice_ISO_ID
case default
call IO_error(130,ext_msg='lattice_init: '//phase%get_asString('lattice'))
end select
@ -593,9 +593,9 @@ function lattice_characteristicShear_Twin(Ntwin,structure,CoverA) result(charact
mySystems: do s = 1,Ntwin(f)
a = a + 1
select case(structure)
case('fcc','bcc')
case('cF','cI')
characteristicShear(a) = 0.5_pReal*sqrt(2.0_pReal)
case('hex')
case('hP')
if (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal) &
call IO_error(131,ext_msg='lattice_characteristicShear_Twin')
p = sum(HEX_NTWINSYSTEM(1:f-1))+s
@ -634,15 +634,15 @@ function lattice_C66_twin(Ntwin,C66,structure,CoverA)
integer :: i
select case(structure)
case('fcc')
case('cF')
coordinateSystem = buildCoordinateSystem(Ntwin,FCC_NSLIPSYSTEM,FCC_SYSTEMTWIN,&
trim(structure),0.0_pReal)
case('bcc')
structure,0.0_pReal)
case('cI')
coordinateSystem = buildCoordinateSystem(Ntwin,BCC_NSLIPSYSTEM,BCC_SYSTEMTWIN,&
trim(structure),0.0_pReal)
case('hex')
structure,0.0_pReal)
case('hP')
coordinateSystem = buildCoordinateSystem(Ntwin,HEX_NSLIPSYSTEM,HEX_SYSTEMTWIN,&
'hex',cOverA)
structure,cOverA)
case default
call IO_error(137,ext_msg='lattice_C66_twin: '//trim(structure))
end select
@ -672,12 +672,9 @@ function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
real(pReal) :: a_bcc, a_fcc, cOverA_trans
integer :: i
if (len_trim(structure_target) /= 3) &
call IO_error(137,ext_msg='lattice_C66_trans (target): '//trim(structure_target))
!--------------------------------------------------------------------------------------------------
! elasticity matrix of the target phase in cube orientation
if (structure_target(1:3) == 'hex') then
if (structure_target == 'hP') then
if (cOverA_trans < 1.0_pReal .or. cOverA_trans > 2.0_pReal) &
call IO_error(131,ext_msg='lattice_C66_trans: '//trim(structure_target))
C_bar66(1,1) = (C_parent66(1,1) + C_parent66(1,2) + 2.0_pReal*C_parent66(4,4))/2.0_pReal
@ -693,8 +690,8 @@ function lattice_C66_trans(Ntrans,C_parent66,structure_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_pReal/(0.5_pReal*(C_bar66(1,1) - C_bar66(1,2)))
C_target_unrotated66 = applyLatticeSymmetryC66(C_target_unrotated66,'hex')
elseif (structure_target(1:3) == 'bcc') then
C_target_unrotated66 = applyLatticeSymmetryC66(C_target_unrotated66,'hP')
elseif (structure_target == 'cI') then
if (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal) &
call IO_error(134,ext_msg='lattice_C66_trans: '//trim(structure_target))
C_target_unrotated66 = C_parent66
@ -737,9 +734,9 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
if (abs(sense) /= 1) error stop 'Sense in lattice_nonSchmidMatrix'
coordinateSystem = buildCoordinateSystem(Nslip,BCC_NSLIPSYSTEM,BCC_SYSTEMSLIP,&
'bcc',0.0_pReal)
'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,'bcc',0.0_pReal) ! Schmid contribution
nonSchmidMatrix = lattice_SchmidMatrix_slip(Nslip,'cI',0.0_pReal) ! Schmid contribution
do i = 1,sum(Nslip)
direction = coordinateSystem(1:3,1,i)
@ -961,16 +958,16 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
select case(structure)
case('fcc')
case('cF')
interactionTypes = FCC_INTERACTIONSLIPSLIP
NslipMax = FCC_NSLIPSYSTEM
case('bcc')
case('cI')
interactionTypes = BCC_INTERACTIONSLIPSLIP
NslipMax = BCC_NSLIPSYSTEM
case('hex')
case('hP')
interactionTypes = HEX_INTERACTIONSLIPSLIP
NslipMax = HEX_NSLIPSYSTEM
case('bct')
case('tI')
interactionTypes = BCT_INTERACTIONSLIPSLIP
NslipMax = BCT_NSLIPSYSTEM
case default
@ -1062,13 +1059,13 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,structure) resul
],shape(HEX_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for hex
select case(structure)
case('fcc')
case('cF')
interactionTypes = FCC_INTERACTIONTWINTWIN
NtwinMax = FCC_NTWINSYSTEM
case('bcc')
case('cI')
interactionTypes = BCC_INTERACTIONTWINTWIN
NtwinMax = BCC_NTWINSYSTEM
case('hex')
case('hP')
interactionTypes = HEX_INTERACTIONTWINTWIN
NtwinMax = HEX_NTWINSYSTEM
case default
@ -1110,7 +1107,7 @@ function lattice_interaction_TransByTrans(Ntrans,interactionValues,structure) re
2,2,2,2,2,2,2,2,2,1,1,1 &
],shape(FCC_INTERACTIONTRANSTRANS)) !< Trans-trans interaction types for fcc
if(structure == 'fcc') then
if(structure == 'cF') then
interactionTypes = FCC_INTERACTIONTRANSTRANS
NtransMax = FCC_NTRANSSYSTEM
else
@ -1238,15 +1235,15 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
],shape(HEX_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for hex
select case(structure)
case('fcc')
case('cF')
interactionTypes = FCC_INTERACTIONSLIPTWIN
NslipMax = FCC_NSLIPSYSTEM
NtwinMax = FCC_NTWINSYSTEM
case('bcc')
case('cI')
interactionTypes = BCC_INTERACTIONSLIPTWIN
NslipMax = BCC_NSLIPSYSTEM
NtwinMax = BCC_NTWINSYSTEM
case('hex')
case('hP')
interactionTypes = HEX_INTERACTIONSLIPTWIN
NslipMax = HEX_NSLIPSYSTEM
NtwinMax = HEX_NTWINSYSTEM
@ -1299,7 +1296,7 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,structur
],shape(FCC_INTERACTIONSLIPTRANS)) !< Slip-trans interaction types for fcc
select case(structure)
case('fcc')
case('cF')
interactionTypes = FCC_INTERACTIONSLIPTRANS
NslipMax = FCC_NSLIPSYSTEM
NtransMax = FCC_NTRANSSYSTEM
@ -1366,15 +1363,15 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,structure)
],shape(HEX_INTERACTIONTWINSLIP)) !< Twin-slip interaction types for hex
select case(structure)
case('fcc')
case('cF')
interactionTypes = FCC_INTERACTIONTWINSLIP
NtwinMax = FCC_NTWINSYSTEM
NslipMax = FCC_NSLIPSYSTEM
case('bcc')
case('cI')
interactionTypes = BCC_INTERACTIONTWINSLIP
NtwinMax = BCC_NTWINSYSTEM
NslipMax = BCC_NSLIPSYSTEM
case('hex')
case('hP')
interactionTypes = HEX_INTERACTIONTWINSLIP
NtwinMax = HEX_NTWINSYSTEM
NslipMax = HEX_NSLIPSYSTEM
@ -1404,16 +1401,16 @@ function lattice_SchmidMatrix_slip(Nslip,structure,cOverA) result(SchmidMatrix)
integer :: i
select case(structure)
case('fcc')
case('cF')
NslipMax = FCC_NSLIPSYSTEM
slipSystems = FCC_SYSTEMSLIP
case('bcc')
case('cI')
NslipMax = BCC_NSLIPSYSTEM
slipSystems = BCC_SYSTEMSLIP
case('hex')
case('hP')
NslipMax = HEX_NSLIPSYSTEM
slipSystems = HEX_SYSTEMSLIP
case('bct')
case('tI')
NslipMax = BCT_NSLIPSYSTEM
slipSystems = BCT_SYSTEMSLIP
case default
@ -1454,13 +1451,13 @@ function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) result(SchmidMatrix)
integer :: i
select case(structure)
case('fcc')
case('cF')
NtwinMax = FCC_NTWINSYSTEM
twinSystems = FCC_SYSTEMTWIN
case('bcc')
case('cI')
NtwinMax = BCC_NTWINSYSTEM
twinSystems = BCC_SYSTEMTWIN
case('hex')
case('hP')
NtwinMax = HEX_NTWINSYSTEM
twinSystems = HEX_SYSTEMTWIN
case default
@ -1498,15 +1495,13 @@ function lattice_SchmidMatrix_trans(Ntrans,structure_target,cOverA,a_bcc,a_fcc)
real(pReal), dimension(3,3,sum(Ntrans)) :: devNull
real(pReal) :: a_bcc, a_fcc
if (len_trim(structure_target) /= 3) &
call IO_error(137,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
if (structure_target(1:3) /= 'bcc' .and. structure_target(1:3) /= 'hex') &
if (structure_target /= 'cI' .and. structure_target /= 'hP') &
call IO_error(137,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
if (structure_target(1:3) == 'hex' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
if (structure_target == 'hP' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
if (structure_target(1:3) == 'bcc' .and. (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal)) &
if (structure_target == 'cI' .and. (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal)) &
call IO_error(134,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA,a_fcc,a_bcc)
@ -1531,13 +1526,13 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,structure,cOverA) result(Schmid
integer :: i
select case(structure)
case('ort')
case('oP')
NcleavageMax = ORT_NCLEAVAGESYSTEM
cleavageSystems = ORT_SYSTEMCLEAVAGE
case('fcc')
case('cF')
NcleavageMax = FCC_NCLEAVAGESYSTEM
cleavageSystems = FCC_SYSTEMCLEAVAGE
case('bcc')
case('cI')
NcleavageMax = BCC_NCLEAVAGESYSTEM
cleavageSystems = BCC_SYSTEMCLEAVAGE
case default
@ -1630,16 +1625,16 @@ function lattice_labels_slip(Nslip,structure) result(labels)
integer, dimension(:), allocatable :: NslipMax
select case(structure)
case('fcc')
case('cF')
NslipMax = FCC_NSLIPSYSTEM
slipSystems = FCC_SYSTEMSLIP
case('bcc')
case('cI')
NslipMax = BCC_NSLIPSYSTEM
slipSystems = BCC_SYSTEMSLIP
case('hex')
case('hP')
NslipMax = HEX_NSLIPSYSTEM
slipSystems = HEX_SYSTEMSLIP
case('bct')
case('tI')
NslipMax = BCT_NSLIPSYSTEM
slipSystems = BCT_SYSTEMSLIP
case default
@ -1671,15 +1666,15 @@ function lattice_applyLatticeSymmetry33(T,structure) result(T_sym)
T_sym = 0.0_pReal
select case(structure)
case('iso','fcc','bcc')
case('aP','cF','cI')
do k=1,3
T_sym(k,k) = T(1,1)
enddo
case('hex')
case('hP')
T_sym(1,1) = T(1,1)
T_sym(2,2) = T(1,1)
T_sym(3,3) = T(3,3)
case('ort','bct')
case('oP','tI')
T_sym(1,1) = T(1,1)
T_sym(2,2) = T(2,2)
T_sym(3,3) = T(3,3)
@ -1706,7 +1701,7 @@ function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
C66_sym = 0.0_pReal
select case(structure)
case ('iso')
case ('aP')
do k=1,3
do j=1,3
C66_sym(k,j) = C66(1,2)
@ -1714,7 +1709,7 @@ function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
C66_sym(k,k) = C66(1,1)
C66_sym(k+3,k+3) = 0.5_pReal*(C66(1,1)-C66(1,2))
enddo
case ('fcc','bcc')
case ('cF','cI')
do k=1,3
do j=1,3
C66_sym(k,j) = C66(1,2)
@ -1722,7 +1717,7 @@ function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
C66_sym(k,k) = C66(1,1)
C66_sym(k+3,k+3) = C66(4,4)
enddo
case ('hex')
case ('hP')
C66_sym(1,1) = C66(1,1)
C66_sym(2,2) = C66(1,1)
C66_sym(3,3) = C66(3,3)
@ -1735,7 +1730,7 @@ function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
C66_sym(4,4) = C66(4,4)
C66_sym(5,5) = C66(4,4)
C66_sym(6,6) = 0.5_pReal*(C66(1,1)-C66(1,2))
case ('ort')
case ('oP')
C66_sym(1,1) = C66(1,1)
C66_sym(2,2) = C66(2,2)
C66_sym(3,3) = C66(3,3)
@ -1748,7 +1743,7 @@ function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
C66_sym(4,4) = C66(4,4)
C66_sym(5,5) = C66(5,5)
C66_sym(6,6) = C66(6,6)
case ('bct')
case ('tI')
C66_sym(1,1) = C66(1,1)
C66_sym(2,2) = C66(1,1)
C66_sym(3,3) = C66(3,3)
@ -1783,13 +1778,13 @@ function lattice_labels_twin(Ntwin,structure) result(labels)
integer, dimension(:), allocatable :: NtwinMax
select case(structure)
case('fcc')
case('cF')
NtwinMax = FCC_NTWINSYSTEM
twinSystems = FCC_SYSTEMTWIN
case('bcc')
case('cI')
NtwinMax = BCC_NTWINSYSTEM
twinSystems = BCC_SYSTEMTWIN
case('hex')
case('hP')
NtwinMax = HEX_NTWINSYSTEM
twinSystems = HEX_SYSTEMTWIN
case default
@ -1869,16 +1864,16 @@ function coordinateSystem_slip(Nslip,structure,cOverA) result(coordinateSystem)
integer, dimension(:), allocatable :: NslipMax
select case(structure)
case('fcc')
case('cF')
NslipMax = FCC_NSLIPSYSTEM
slipSystems = FCC_SYSTEMSLIP
case('bcc')
case('cI')
NslipMax = BCC_NSLIPSYSTEM
slipSystems = BCC_SYSTEMSLIP
case('hex')
case('hP')
NslipMax = HEX_NSLIPSYSTEM
slipSystems = HEX_SYSTEMSLIP
case('bct')
case('tI')
NslipMax = BCT_NSLIPSYSTEM
slipSystems = BCT_SYSTEMSLIP
case default
@ -1965,11 +1960,9 @@ function buildCoordinateSystem(active,potential,system,structure,cOverA)
f, & !< index of my family
s !< index of my system in current family
if (len_trim(structure) /= 3) &
call IO_error(137,ext_msg='buildCoordinateSystem: '//trim(structure))
if (trim(structure) == 'bct' .and. cOverA > 2.0_pReal) &
if (structure == 'tI' .and. cOverA > 2.0_pReal) &
call IO_error(131,ext_msg='buildCoordinateSystem:'//trim(structure))
if (trim(structure) == 'hex' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
if (structure == 'hP' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
call IO_error(131,ext_msg='buildCoordinateSystem:'//trim(structure))
a = 0
@ -1978,13 +1971,13 @@ function buildCoordinateSystem(active,potential,system,structure,cOverA)
a = a + 1
p = sum(potential(1:f-1))+s
select case(trim(structure))
select case(structure)
case ('fcc','bcc','iso','ort','bct')
case ('cF','cI','aP','oP','tI')
direction = system(1:3,p)
normal = system(4:6,p)
case ('hex')
case ('hP')
direction = [ system(1,p)*1.5_pReal, &
(system(1,p)+2.0_pReal*system(2,p))*sqrt(0.75_pReal), &
system(4,p)*cOverA ] ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(p/a)])
@ -2267,15 +2260,15 @@ subroutine selfTest
call random_number(r)
system = reshape([1.0_pReal+r(1),0.0_pReal,0.0_pReal, 0.0_pReal,1.0_pReal+r(2),0.0_pReal],[6,1])
CoSy = buildCoordinateSystem([1],[1],system,'fcc',0.0_pReal)
CoSy = buildCoordinateSystem([1],[1],system,'cF',0.0_pReal)
if(any(dNeq(CoSy(1:3,1:3,1),math_I3))) error stop 'buildCoordinateSystem'
call random_number(C)
C(1,1) = C(1,1) + 1.0_pReal
C = applyLatticeSymmetryC66(C,'iso')
C = applyLatticeSymmetryC66(C,'aP')
if(dNeq(C(6,6),equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/voigt'
if(dNeq(C(6,6),equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/reuss'
lambda = C(1,2)
if(dNeq(lambda*0.5_pReal/(lambda+equivalent_mu(C,'voigt')),equivalent_nu(C,'voigt'),1.0e-12_pReal)) &
error stop 'equivalent_nu/voigt'

4
src/results.f90
View File

@ -74,10 +74,10 @@ subroutine results_init(restart)
if(.not. restart) then
resultsFile = HDF5_openFile(trim(getSolverJobName())//'.hdf5','w',.true.)
call results_addAttribute('DADF5_version_major',0)
call results_addAttribute('DADF5_version_minor',8)
call results_addAttribute('DADF5_version_minor',9)
call results_addAttribute('DAMASK_version',DAMASKVERSION)
call get_command(commandLine)
call results_addAttribute('call',trim(commandLine))
call results_addAttribute('Call',trim(commandLine))
call results_closeGroup(results_addGroup('mapping'))
call results_closeJobFile
endif