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Merge branch 'Fortran-cleaning' into 'development' 

Fortran cleaning

See merge request damask/DAMASK!390
This commit is contained in:
Sharan Roongta 2021-05-29 09:53:38 +00:00
parent 4b523d34a5 77a0d5999b
commit 99f78de9bf
23 changed files with 490 additions and 496 deletions
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3
examples/mesh/numerics.config
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@ -1,3 +0,0 @@
residualStiffness 0.001
charLength 0.02
petsc_options -mech_snes_type newtonls -mech_ksp_type fgmres -mech_pc_type ml -mech_ksp_monitor

5
src/CPFEM.f90
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@ -177,11 +177,6 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
if (iand(mode, CPFEM_AGERESULTS) /= 0_pInt) call CPFEM_forward
!chosenThermal1: select case (thermal_type(material_homogenizationAt(elCP)))
! case (THERMAL_conduction_ID) chosenThermal1
! temperature(material_homogenizationAt(elCP))%p(material_homogenizationMemberAt(ip,elCP)) = &
! temperature_inp
!end select chosenThermal1
homogenization_F0(1:3,1:3,ce) = ffn
homogenization_F(1:3,1:3,ce) = ffn1

55
src/IO.f90
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@ -20,6 +20,9 @@ module IO
character, parameter, public :: &
IO_EOL = new_line('DAMASK'), & !< end of line character
IO_COMMENT = '#'
character, parameter :: &
CR = achar(13), &
LF = IO_EOL
character(len=*), parameter :: &
IO_DIVIDER = '───────────────────'//&
'───────────────────'//&
@ -112,8 +115,8 @@ end function IO_readlines
!--------------------------------------------------------------------------------------------------
!> @brief Read whole file.
!> @details ensures that the string ends with a new line (expected UNIX behavior)
!> @brief Read ASCII file.
!> @details Proper Unix style (LF line endings and LF at EOF) is ensured.
!--------------------------------------------------------------------------------------------------
function IO_read(fileName) result(fileContent)
@ -124,7 +127,6 @@ function IO_read(fileName) result(fileContent)
fileLength, &
fileUnit, &
myStat
character, parameter :: CR = achar(13)
inquire(file = fileName, size=fileLength)
@ -141,15 +143,7 @@ function IO_read(fileName) result(fileContent)
if(myStat /= 0) call IO_error(102,ext_msg=trim(fileName))
close(fileUnit)
foundCRLF: if (scan(fileContent(:index(fileContent,IO_EOL)),CR) /= 0) then
CRLF2LF: block
integer :: c
do c=1, len(fileContent)
if (fileContent(c:c) == CR) fileContent(c:c) = ' '
enddo
end block CRLF2LF
endif foundCRLF
if (scan(fileContent(:index(fileContent,LF)),CR//LF) /= 0) fileContent = CRLF2LF(fileContent)
if(fileContent(fileLength:fileLength) /= IO_EOL) fileContent = fileContent//IO_EOL ! ensure EOL@EOF
end function IO_read
@ -633,10 +627,36 @@ subroutine IO_warning(warning_ID,el,ip,g,ext_msg)
end subroutine IO_warning
!--------------------------------------------------------------------------------------------------
!> @brief Convert Windows (CRLF) to Unix (LF) line endings.
!--------------------------------------------------------------------------------------------------
pure function CRLF2LF(string)
character(len=*), intent(in) :: string
character(len=:), allocatable :: CRLF2LF
integer :: c,n
allocate(character(len=len_trim(string))::CRLF2LF)
if (len(CRLF2LF) == 0) return
n = 0
do c=1, len_trim(string)
CRLF2LF(c-n:c-n) = string(c:c)
if (c == len_trim(string)) exit
if (string(c:c+1) == CR//LF) n = n + 1
enddo
CRLF2LF = CRLF2LF(:c-n)
end function
!--------------------------------------------------------------------------------------------------
!> @brief Check correctness of some IO functions.
!--------------------------------------------------------------------------------------------------
subroutine selfTest
subroutine selfTest()
integer, dimension(:), allocatable :: chunkPos
character(len=:), allocatable :: str
@ -671,6 +691,15 @@ subroutine selfTest
chunkPos = IO_stringPos(str)
if(3112019 /= IO_intValue(str,chunkPos,2)) error stop 'IO_intValue'
if (CRLF2LF('') /= '') error stop 'CRLF2LF/0'
if (CRLF2LF(LF) /= LF) error stop 'CRLF2LF/1a'
if (CRLF2LF(CR//LF) /= LF) error stop 'CRLF2LF/1b'
if (CRLF2LF(' '//LF) /= ' '//LF) error stop 'CRLF2LF/2a'
if (CRLF2LF(' '//CR//LF) /= ' '//LF) error stop 'CRLF2LF/2b'
if (CRLF2LF('A'//CR//LF//'B') /= 'A'//LF//'B') error stop 'CRLF2LF/3'
if (CRLF2LF('A'//CR//LF//'B'//CR//LF) /= &
'A'//LF//'B'//LF) error stop 'CRLF2LF/4'
if(.not. IO_isBlank(' ')) error stop 'IO_isBlank/1'
if(.not. IO_isBlank(' #isBlank')) error stop 'IO_isBlank/2'
if( IO_isBlank(' i#s')) error stop 'IO_isBlank/3'

2
src/config.f90
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@ -92,7 +92,7 @@ end subroutine parse_debug
!--------------------------------------------------------------------------------------------------
!> @brief Deallocate config_material.
!ToDo: deallocation of numerics debug (optional)
!ToDo: deallocation of numerics and debug (optional)
!--------------------------------------------------------------------------------------------------
subroutine config_deallocate

2
src/discretization.f90
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@ -15,7 +15,7 @@ module discretization
discretization_Nelems
integer, public, protected, dimension(:), allocatable :: &
discretization_materialAt
discretization_materialAt !ToDo: discretization_ID_material
real(pReal), public, protected, dimension(:,:), allocatable :: &
discretization_IPcoords0, &

2
src/grid/DAMASK_grid.f90
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@ -284,7 +284,7 @@ program DAMASK_grid
if (loadCases(l)%f_restart < 1) errorID = 839
if (dEq(loadCases(l)%r,1.0_pReal,1.e-9_pReal)) then
print'(a)', ' r: 1 (constant step widths)'
print'(a)', ' r: 1 (constant step width)'
else
print'(a,f0.3)', ' r: ', loadCases(l)%r
endif

16
src/homogenization.f90
View File

@ -236,20 +236,20 @@ subroutine materialpoint_stressAndItsTangent(dt,FEsolving_execIP,FEsolving_execE
NiterationMPstate, &
ip, & !< integration point number
el, & !< element number
myNgrains, co, ce, ho, en, ph
co, ce, ho, en, ph
logical :: &
converged
logical, dimension(2) :: &
doneAndHappy
!$OMP PARALLEL
!$OMP DO PRIVATE(ce,en,ho,myNgrains,NiterationMPstate,converged,doneAndHappy)
!$OMP DO PRIVATE(ce,en,ho,NiterationMPstate,converged,doneAndHappy)
do el = FEsolving_execElem(1),FEsolving_execElem(2)
ho = material_homogenizationAt(el)
myNgrains = homogenization_Nconstituents(ho)
do ip = FEsolving_execIP(1),FEsolving_execIP(2)
ce = (el-1)*discretization_nIPs + ip
en = material_homogenizationEntry(ce)
ho = material_homogenizationID(ce)
call phase_restore(ce,.false.) ! wrong name (is more a forward function)
@ -266,7 +266,7 @@ subroutine materialpoint_stressAndItsTangent(dt,FEsolving_execIP,FEsolving_execE
call mechanical_partition(homogenization_F(1:3,1:3,ce),ce)
converged = .true.
do co = 1, myNgrains
do co = 1, homogenization_Nconstituents(ho)
converged = converged .and. crystallite_stress(dt,co,ip,el)
enddo
@ -290,12 +290,12 @@ subroutine materialpoint_stressAndItsTangent(dt,FEsolving_execIP,FEsolving_execE
!$OMP DO PRIVATE(ho,ph,ce)
do el = FEsolving_execElem(1),FEsolving_execElem(2)
if (terminallyIll) continue
ho = material_homogenizationAt(el)
do ip = FEsolving_execIP(1),FEsolving_execIP(2)
ce = (el-1)*discretization_nIPs + ip
ho = material_homogenizationID(ce)
call thermal_partition(ce)
do co = 1, homogenization_Nconstituents(ho)
ph = material_phaseAt(co,el)
ph = material_phaseID(co,ce)
if (.not. thermal_stress(dt,ph,material_phaseMemberAt(co,ip,el))) then
if (.not. terminallyIll) & ! so first signals terminally ill...
print*, ' Integration point ', ip,' at element ', el, ' terminally ill'
@ -308,9 +308,9 @@ subroutine materialpoint_stressAndItsTangent(dt,FEsolving_execIP,FEsolving_execE
!$OMP DO PRIVATE(ho,ce)
elementLooping3: do el = FEsolving_execElem(1),FEsolving_execElem(2)
ho = material_homogenizationAt(el)
IpLooping3: do ip = FEsolving_execIP(1),FEsolving_execIP(2)
ce = (el-1)*discretization_nIPs + ip
ho = material_homogenizationID(ce)
do co = 1, homogenization_Nconstituents(ho)
call crystallite_orientations(co,ip,el)
enddo

10
src/homogenization_damage.f90
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@ -39,7 +39,7 @@ module subroutine damage_init()
configHomogenization, &
configHomogenizationDamage, &
num_generic
integer :: ho,Nmaterialpoints
integer :: ho,Nmembers
print'(/,a)', ' <<<+- homogenization:damage init -+>>>'
@ -50,7 +50,8 @@ module subroutine damage_init()
allocate(current(configHomogenizations%length))
do ho = 1, configHomogenizations%length
allocate(current(ho)%phi(count(material_homogenizationID==ho)), source=1.0_pReal)
Nmembers = count(material_homogenizationID == ho)
allocate(current(ho)%phi(Nmembers), source=1.0_pReal)
configHomogenization => configHomogenizations%get(ho)
associate(prm => param(ho))
if (configHomogenization%contains('damage')) then
@ -60,10 +61,9 @@ module subroutine damage_init()
#else
prm%output = configHomogenizationDamage%get_as1dString('output',defaultVal=emptyStringArray)
#endif
Nmaterialpoints = count(material_homogenizationAt == ho)
damageState_h(ho)%sizeState = 1
allocate(damageState_h(ho)%state0(1,Nmaterialpoints), source=1.0_pReal)
allocate(damageState_h(ho)%state (1,Nmaterialpoints), source=1.0_pReal)
allocate(damageState_h(ho)%state0(1,Nmembers), source=1.0_pReal)
allocate(damageState_h(ho)%state (1,Nmembers), source=1.0_pReal)
else
prm%output = emptyStringArray
endif

20
src/homogenization_mechanical_RGC.f90
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@ -78,7 +78,7 @@ module subroutine RGC_init(num_homogMech)
integer :: &
ho, &
Nmaterialpoints, &
Nmembers, &
sizeState, nIntFaceTot
class (tNode), pointer :: &
@ -161,28 +161,28 @@ module subroutine RGC_init(num_homogMech)
prm%D_alpha = homogMech%get_as1dFloat('D_alpha', requiredSize=3)
prm%a_g = homogMech%get_as1dFloat('a_g', requiredSize=3)
Nmaterialpoints = count(material_homogenizationAt == ho)
Nmembers = count(material_homogenizationID == ho)
nIntFaceTot = 3*( (prm%N_constituents(1)-1)*prm%N_constituents(2)*prm%N_constituents(3) &
+ prm%N_constituents(1)*(prm%N_constituents(2)-1)*prm%N_constituents(3) &
+ prm%N_constituents(1)*prm%N_constituents(2)*(prm%N_constituents(3)-1))
sizeState = nIntFaceTot
homogState(ho)%sizeState = sizeState
allocate(homogState(ho)%state0 (sizeState,Nmaterialpoints), source=0.0_pReal)
allocate(homogState(ho)%state (sizeState,Nmaterialpoints), source=0.0_pReal)
allocate(homogState(ho)%state0 (sizeState,Nmembers), source=0.0_pReal)
allocate(homogState(ho)%state (sizeState,Nmembers), source=0.0_pReal)
stt%relaxationVector => homogState(ho)%state(1:nIntFaceTot,:)
st0%relaxationVector => homogState(ho)%state0(1:nIntFaceTot,:)
allocate(dst%volumeDiscrepancy( Nmaterialpoints), source=0.0_pReal)
allocate(dst%relaxationRate_avg( Nmaterialpoints), source=0.0_pReal)
allocate(dst%relaxationRate_max( Nmaterialpoints), source=0.0_pReal)
allocate(dst%mismatch( 3,Nmaterialpoints), source=0.0_pReal)
allocate(dst%volumeDiscrepancy( Nmembers), source=0.0_pReal)
allocate(dst%relaxationRate_avg( Nmembers), source=0.0_pReal)
allocate(dst%relaxationRate_max( Nmembers), source=0.0_pReal)
allocate(dst%mismatch( 3,Nmembers), source=0.0_pReal)
!--------------------------------------------------------------------------------------------------
! assigning cluster orientations
dependentState(ho)%orientation = spread(eu2om(prm%a_g*inRad),3,Nmaterialpoints)
!dst%orientation = spread(eu2om(prm%a_g*inRad),3,Nmaterialpoints) ifort version 18.0.1 crashes (for whatever reason)
dependentState(ho)%orientation = spread(eu2om(prm%a_g*inRad),3,Nmembers)
!dst%orientation = spread(eu2om(prm%a_g*inRad),3,Nmembers) ifort version 18.0.1 crashes (for whatever reason)
end associate

8
src/homogenization_mechanical_isostrain.f90
View File

@ -15,7 +15,7 @@ module subroutine isostrain_init
integer :: &
ho, &
Nmaterialpoints
Nmembers
print'(/,a)', ' <<<+- homogenization:mechanical:isostrain init -+>>>'
@ -25,10 +25,10 @@ module subroutine isostrain_init
do ho = 1, size(homogenization_type)
if (homogenization_type(ho) /= HOMOGENIZATION_ISOSTRAIN_ID) cycle
Nmaterialpoints = count(material_homogenizationAt == ho)
Nmembers = count(material_homogenizationID == ho)
homogState(ho)%sizeState = 0
allocate(homogState(ho)%state0(0,Nmaterialpoints))
allocate(homogState(ho)%state (0,Nmaterialpoints))
allocate(homogState(ho)%state0(0,Nmembers))
allocate(homogState(ho)%state (0,Nmembers))
enddo

8
src/homogenization_mechanical_pass.f90
View File

@ -15,7 +15,7 @@ module subroutine pass_init
integer :: &
ho, &
Nmaterialpoints
Nmembers
print'(/,a)', ' <<<+- homogenization:mechanical:pass init -+>>>'
@ -28,10 +28,10 @@ module subroutine pass_init
if(homogenization_Nconstituents(ho) /= 1) &
call IO_error(211,ext_msg='N_constituents (pass)')
Nmaterialpoints = count(material_homogenizationAt == ho)
Nmembers = count(material_homogenizationID == ho)
homogState(ho)%sizeState = 0
allocate(homogState(ho)%state0(0,Nmaterialpoints))
allocate(homogState(ho)%state (0,Nmaterialpoints))
allocate(homogState(ho)%state0(0,Nmembers))
allocate(homogState(ho)%state (0,Nmembers))
enddo

167
src/lattice.f90
View File

@ -769,67 +769,67 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
integer, dimension(BCC_NSLIP,BCC_NSLIP), parameter :: &
BCC_INTERACTIONSLIPSLIP = reshape( [&
1, 3, 6, 6, 7, 5, 4, 2, 4, 2, 7, 5, 18, 18, 11, 8, 9, 13, 17, 14, 13, 9, 17, 14, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 28, 28, 25, 28, 28, 28, 25, &! -----> acting (forest)
3, 1, 6, 6, 4, 2, 7, 5, 7, 5, 4, 2, 18, 18, 8, 11, 13, 9, 14, 17, 9, 13, 14, 17, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 25, 28, &! |
6, 6, 1, 3, 5, 7, 2, 4, 5, 7, 2, 4, 11, 8, 18, 18, 17, 14, 9, 13, 17, 14, 13, 9, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 25, 28, 28, 28, 25, 28, 28, &! |
6, 6, 3, 1, 2, 4, 5, 7, 2, 4, 5, 7, 8, 11, 18, 18, 14, 17, 13, 9, 14, 17, 9, 13, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, &! v
7, 5, 4, 2, 1, 3, 6, 6, 2, 4, 7, 5, 9, 17, 13, 14, 18, 11, 18, 8, 13, 17, 9, 14, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, &! reacting (primary)
4, 2, 7, 5, 3, 1, 6, 6, 5, 7, 4, 2, 13, 14, 9, 17, 18, 8, 18, 11, 9, 14, 13, 17, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 25, 28, &
5, 7, 2, 4, 6, 6, 1, 3, 7, 5, 2, 4, 17, 9, 14, 13, 11, 18, 8, 18, 17, 13, 14, 9, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 25, 28, 28, 28, 25, 28, 28, &
2, 4, 5, 7, 6, 6, 3, 1, 4, 2, 5, 7, 14, 13, 17, 9, 8, 18, 11, 18, 14, 9, 17, 13, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 28, 28, 25, 28, 28, 28, 25, &
5, 7, 4, 2, 2, 4, 7, 5, 1, 3, 6, 6, 9, 17, 14, 13, 13, 17, 14, 9, 18, 11, 8, 18, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, &
2, 4, 7, 5, 5, 7, 4, 2, 3, 1, 6, 6, 13, 14, 17, 9, 9, 14, 17, 13, 18, 8, 11, 18, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 28, 28, 25, 28, 28, 28, 25, &
7, 5, 2, 4, 7, 5, 2, 4, 6, 6, 1, 3, 17, 9, 13, 14, 17, 13, 9, 14, 11, 18, 18, 8, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 25, 28, 28, 28, 25, 28, 28, &
4, 2, 5, 7, 4, 2, 5, 7, 6, 6, 3, 1, 14, 13, 9, 17, 14, 9, 13, 17, 8, 18, 18, 11, 25, 28, 28, 28, 28, 25, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 28, 25, 28, 28, 28, 25, 28, &
!
19, 19, 10, 8, 9, 12, 16, 15, 9, 12, 16, 15, 1, 20, 24, 24, 23, 22, 21, 2, 23, 22, 2, 21, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 26, 28, 28, 28, 26, 28, 28, 28, &
19, 19, 8, 10, 16, 15, 9, 12, 16, 15, 9, 12, 20, 1, 24, 24, 22, 23, 2, 21, 22, 23, 21, 2, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 26, 28, 28, &
10, 8, 19, 19, 12, 9, 15, 16, 15, 16, 12, 9, 24, 24, 1, 20, 21, 2, 23, 22, 2, 21, 23, 22, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 26, 28, &
8, 10, 19, 19, 15, 16, 12, 9, 12, 9, 15, 16, 24, 24, 20, 1, 2, 21, 22, 23, 21, 2, 22, 23, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 28, 26, &
9, 12, 16, 15, 19, 19, 10, 8, 12, 9, 16, 15, 23, 21, 22, 2, 1, 24, 20, 24, 23, 2, 22, 21, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 28, 26, &
12, 9, 15, 16, 10, 8, 19, 19, 16, 15, 12, 9, 21, 23, 2, 21, 24, 1, 24, 20, 2, 23, 21, 22, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 26, 28, &
16, 15, 9, 12, 19, 19, 8, 10, 15, 16, 9, 12, 22, 2, 23, 22, 20, 24, 1, 24, 22, 21, 23, 2, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 26, 28, 28, &
15, 16, 12, 9, 8, 10, 19, 19, 9, 12, 15, 16, 2, 22, 21, 23, 24, 20, 24, 1, 21, 22, 2, 23, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 26, 28, 28, 28, 26, 28, 28, 28, &
12, 9, 16, 15, 12, 9, 16, 15, 19, 19, 10, 8, 23, 21, 2, 22, 23, 2, 21, 22, 1, 24, 24, 20, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 26, 28, &
9, 12, 15, 16, 16, 15, 12, 9, 10, 8, 19, 19, 21, 23, 22, 2, 2, 23, 22, 21, 24, 1, 20, 24, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 28, 26, &
16, 15, 12, 9, 9, 12, 15, 16, 8, 10, 19, 19, 2, 22, 23, 21, 21, 22, 23, 2, 24, 20, 1, 24, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 26, 28, 28, 28, 26, 28, 28, 28, &
15, 16, 9, 12, 15, 16, 9, 12, 19, 19, 8, 10, 22, 2, 21, 23, 22, 21, 2, 23, 20, 24, 24, 1, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 26, 28, 28, &
!
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 27, 28, &
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 27, &
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 27, 28, 28, 28, 27, 28, 28, 28, &
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 27, 28, 28, 28, 27, 28, 28, &
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 27, &
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 27, 28, &
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 27, 28, 28, 28, 27, 28, 28, &
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 27, 27, 28, 28, 28, 27, 28, 28, 28, &
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 27, 28, &
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 27, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 27, &
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 27, 27, 28, 28, 28, 27, 28, 28, 28, &
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 27, 28, 28, 27, 28, 28, 28, 27, 28, 28, &
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 1, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 27, &
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 28, 28, 27, 28, 28, 28, 27, 28, &
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 1, 28, 28, 27, 28, 28, 28, 27, 28, 28, &
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 1, 27, 28, 28, 28, 27, 28, 28, 28, &
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 1, 28, 28, 28, 27, 28, 28, 28, &
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 1, 28, 28, 28, 27, 28, 28, &
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 28, 1, 28, 28, 28, 27, 28, &
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 28, 28, 1, 28, 28, 28, 27, &
28, 28, 28, 25, 25, 28, 28, 28, 25, 28, 28, 28, 26, 28, 28, 28, 28, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 27, 28, 28, 28, 1, 28, 28, 28, &
28, 28, 25, 28, 28, 28, 25, 28, 28, 28, 25, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 27, 28, 28, 28, 1, 28, 28, &
28, 25, 28, 28, 28, 25, 28, 28, 28, 28, 28, 25, 28, 28, 26, 28, 28, 26, 28, 28, 26, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 28, 1, 28, &
25, 28, 28, 28, 28, 28, 28, 25, 28, 25, 28, 28, 28, 28, 28, 26, 26, 28, 28, 28, 28, 26, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 27, 28, 28, 27, 28, 28, 28, 28, 28, 28, 27, 28, 28, 28, 1 &
1, 3, 6, 6, 7, 5, 4, 2, 4, 2, 7, 5, 18,18,11, 8, 9,13,17,14,13, 9,17,14, 28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,28,28,25,28,28,28,25, &! -----> acting (forest)
3, 1, 6, 6, 4, 2, 7, 5, 7, 5, 4, 2, 18,18, 8,11,13, 9,14,17, 9,13,14,17, 25,28,28,28,28,25,28,28,25,28,28,28,28,25,28,28,28,28,25,28,28,28,25,28, &! |
6, 6, 1, 3, 5, 7, 2, 4, 5, 7, 2, 4, 11, 8,18,18,17,14, 9,13,17,14,13, 9, 28,28,28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,25,28,28,28,25,28,28, &! |
6, 6, 3, 1, 2, 4, 5, 7, 2, 4, 5, 7, 8,11,18,18,14,17,13, 9,14,17, 9,13, 28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,25,25,28,28,28,25,28,28,28, &! v
7, 5, 4, 2, 1, 3, 6, 6, 2, 4, 7, 5, 9,17,13,14,18,11,18, 8,13,17, 9,14, 28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,25,25,28,28,28,25,28,28,28, &! reacting (primary)
4, 2, 7, 5, 3, 1, 6, 6, 5, 7, 4, 2, 13,14, 9,17,18, 8,18,11, 9,14,13,17, 25,28,28,28,28,25,28,28,25,28,28,28,28,25,28,28,28,28,25,28,28,28,25,28, &
5, 7, 2, 4, 6, 6, 1, 3, 7, 5, 2, 4, 17, 9,14,13,11,18, 8,18,17,13,14, 9, 28,28,28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,25,28,28,28,25,28,28, &
2, 4, 5, 7, 6, 6, 3, 1, 4, 2, 5, 7, 14,13,17, 9, 8,18,11,18,14, 9,17,13, 28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,28,28,25,28,28,28,25, &
5, 7, 4, 2, 2, 4, 7, 5, 1, 3, 6, 6, 9,17,14,13,13,17,14, 9,18,11, 8,18, 28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,25,25,28,28,28,25,28,28,28, &
2, 4, 7, 5, 5, 7, 4, 2, 3, 1, 6, 6, 13,14,17, 9, 9,14,17,13,18, 8,11,18, 28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,28,28,25,28,28,28,25, &
7, 5, 2, 4, 7, 5, 2, 4, 6, 6, 1, 3, 17, 9,13,14,17,13, 9,14,11,18,18, 8, 28,28,28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,25,28,28,28,25,28,28, &
4, 2, 5, 7, 4, 2, 5, 7, 6, 6, 3, 1, 14,13, 9,17,14, 9,13,17, 8,18,18,11, 25,28,28,28,28,25,28,28,25,28,28,28,28,25,28,28,28,28,25,28,28,28,25,28, &
19,19,10, 8, 9,12,16,15, 9,12,16,15, 1,20,24,24,23,22,21, 2,23,22, 2,21, 28,28,26,28,28,28,28,26,28,28,26,28,28,28,28,26,26,28,28,28,26,28,28,28, &
19,19, 8,10,16,15, 9,12,16,15, 9,12, 20, 1,24,24,22,23, 2,21,22,23,21, 2, 28,28,28,26,28,28,26,28,28,28,28,26,28,28,26,28,28,26,28,28,28,26,28,28, &
10, 8,19,19,12, 9,15,16,15,16,12, 9, 24,24, 1,20,21, 2,23,22, 2,21,23,22, 26,28,28,28,28,26,28,28,26,28,28,28,28,26,28,28,28,28,26,28,28,28,26,28, &
8,10,19,19,15,16,12, 9,12, 9,15,16, 24,24,20, 1, 2,21,22,23,21, 2,22,23, 28,26,28,28,26,28,28,28,28,26,28,28,26,28,28,28,28,28,28,26,28,28,28,26, &
9,12,16,15,19,19,10, 8,12, 9,16,15, 23,21,22, 2, 1,24,20,24,23, 2,22,21, 28,26,28,28,26,28,28,28,28,26,28,28,26,28,28,28,28,28,28,26,28,28,28,26, &
12, 9,15,16,10, 8,19,19,16,15,12, 9, 21,23, 2,21,24, 1,24,20, 2,23,21,22, 26,28,28,28,28,26,28,28,26,28,28,28,28,26,28,28,28,28,26,28,28,28,26,28, &
16,15, 9,12,19,19, 8,10,15,16, 9,12, 22, 2,23,22,20,24, 1,24,22,21,23, 2, 28,28,28,26,28,28,26,28,28,28,28,26,28,28,26,28,28,26,28,28,28,26,28,28, &
15,16,12, 9, 8,10,19,19, 9,12,15,16, 2,22,21,23,24,20,24, 1,21,22, 2,23, 28,28,26,28,28,28,28,26,28,28,26,28,28,28,28,26,26,28,28,28,26,28,28,28, &
12, 9,16,15,12, 9,16,15,19,19,10, 8, 23,21, 2,22,23, 2,21,22, 1,24,24,20, 26,28,28,28,28,26,28,28,26,28,28,28,28,26,28,28,28,28,26,28,28,28,26,28, &
9,12,15,16,16,15,12, 9,10, 8,19,19, 21,23,22, 2, 2,23,22,21,24, 1,20,24, 28,26,28,28,26,28,28,28,28,26,28,28,26,28,28,28,28,28,28,26,28,28,28,26, &
16,15,12, 9, 9,12,15,16, 8,10,19,19, 2,22,23,21,21,22,23, 2,24,20, 1,24, 28,28,26,28,28,28,28,26,28,28,26,28,28,28,28,26,26,28,28,28,26,28,28,28, &
15,16, 9,12,15,16, 9,12,19,19, 8,10, 22, 2,21,23,22,21, 2,23,20,24,24, 1, 28,28,28,26,28,28,26,28,28,28,28,26,28,28,26,28,28,26,28,28,28,26,28,28, &
28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 1,28,28,28,28,27,28,28,27,28,28,28,28,27,28,28,28,28,27,28,28,28,27,28, &
25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28, 1,28,28,27,28,28,28,28,27,28,28,27,28,28,28,28,28,28,27,28,28,28,27, &
28,28,28,25,25,28,28,28,25,28,28,28, 26,28,28,28,28,28,28,26,28,28,26,28, 28,28, 1,28,28,28,28,27,28,28,27,28,28,28,28,27,27,28,28,28,27,28,28,28, &
28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28, 1,28,28,27,28,28,28,28,27,28,28,27,28,28,27,28,28,28,27,28,28, &
25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28,27,28,28, 1,28,28,28,28,27,28,28,27,28,28,28,28,28,28,27,28,28,28,27, &
28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 27,28,28,28,28, 1,28,28,27,28,28,28,28,27,28,28,28,28,27,28,28,28,27,28, &
28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28,27,28,28, 1,28,28,28,28,27,28,28,27,28,28,27,28,28,28,27,28,28, &
28,28,28,25,25,28,28,28,25,28,28,28, 26,28,28,28,28,28,28,26,28,28,26,28, 28,28,27,28,28,28,28, 1,28,28,27,28,28,28,28,27,27,28,28,28,27,28,28,28, &
28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 27,28,28,28,28,27,28,28, 1,28,28,28,28,27,28,28,28,28,27,28,28,28,27,28, &
25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28,27,28,28,27,28,28,28,28, 1,28,28,27,28,28,28,28,28,28,27,28,28,28,27, &
28,28,28,25,25,28,28,28,25,28,28,28, 26,28,28,28,28,28,28,26,28,28,26,28, 28,28,27,28,28,28,28,27,28,28, 1,28,28,28,28,27,27,28,28,28,27,28,28,28, &
28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28,27,28,28,27,28,28,28,28, 1,28,28,27,28,28,27,28,28,28,27,28,28, &
25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28,27,28,28,27,28,28,28,28,27,28,28, 1,28,28,28,28,28,28,27,28,28,28,27, &
28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 27,28,28,28,28,27,28,28,27,28,28,28,28, 1,28,28,28,28,27,28,28,28,27,28, &
28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28,27,28,28,27,28,28,28,28,27,28,28, 1,28,28,27,28,28,28,27,28,28, &
28,28,28,25,25,28,28,28,25,28,28,28, 26,28,28,28,28,28,28,26,28,28,26,28, 28,28,27,28,28,28,28,27,28,28,27,28,28,28,28, 1,27,28,28,28,27,28,28,28, &
28,28,28,25,25,28,28,28,25,28,28,28, 26,28,28,28,28,28,28,26,28,28,26,28, 28,28,27,28,28,28,28,27,28,28,27,28,28,28,28,27, 1,28,28,28,27,28,28,28, &
28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28,27,28,28,27,28,28,28,28,27,28,28,27,28,28, 1,28,28,28,27,28,28, &
28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 27,28,28,28,28,27,28,28,27,28,28,28,28,27,28,28,28,28, 1,28,28,28,27,28, &
25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28,27,28,28,27,28,28,28,28,27,28,28,27,28,28,28,28,28,28, 1,28,28,28,27, &
28,28,28,25,25,28,28,28,25,28,28,28, 26,28,28,28,28,28,28,26,28,28,26,28, 28,28,27,28,28,28,28,27,28,28,27,28,28,28,28,27,27,28,28,28, 1,28,28,28, &
28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28,27,28,28,27,28,28,28,28,27,28,28,27,28,28,27,28,28,28, 1,28,28, &
28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 27,28,28,28,28,27,28,28,27,28,28,28,28,27,28,28,28,28,27,28,28,28, 1,28, &
25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28,27,28,28,27,28,28,28,28,27,28,28,27,28,28,28,28,28,28,27,28,28,28, 1 &
],shape(BCC_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for bcc / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040)
!< 1: self interaction --> alpha 0
!< 2: collinear interaction --> alpha 1
!< 3: coplanar interaction --> alpha 2
!< 4-7: other coefficients
!< 8: {110}-{112}, collinear and perpendicular planes --> alpha 6
!< 9: {110}-{112}, just collinear --> alpha 7
!< 8: {110}-{112} collinear and perpendicular planes --> alpha 6
!< 9: {110}-{112} collinear --> alpha 7
!< 10-24: other coefficients
!< 25: {110}-{123}, just collinear
!< 26: {112}-{123}, just collinear
!< 27: {123}-{123}, just collinear
!< 25: {110}-{123} collinear
!< 26: {112}-{123} collinear
!< 27: {123}-{123} collinear
!< 28: other interaction
integer, dimension(HEX_NSLIP,HEX_NSLIP), parameter :: &
@ -837,22 +837,22 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
1, 2, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! -----> acting (forest)
2, 1, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! |
2, 2, 1, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! |
! ! v
! v
6, 6, 6, 4, 5, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & ! reacting (primary)
6, 6, 6, 5, 4, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
6, 6, 6, 5, 5, 4, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
!
12,12,12, 11,11,11, 9,10,10, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, &
12,12,12, 11,11,11, 10, 9,10, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, &
12,12,12, 11,11,11, 10,10, 9, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, &
!
20,20,20, 19,19,19, 18,18,18, 16,17,17,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,16,17,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,17,16,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,17,17,16,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,17,17,17,16,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,17,17,17,17,16, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
!
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 25,26,26,26,26,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,25,26,26,26,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,25,26,26,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
@ -865,7 +865,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,26,25,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,26,26,25,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,26,26,26,25, 35,35,35,35,35,35, &
!
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 36,37,37,37,37,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,36,37,37,37,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,36,37,37,37, &
@ -881,34 +881,34 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
! |
6, 6, 4, 5, 8, 8, 14, 14, 14, 14, 22, 22, 32, 32, 32, 32, 44, 44, 58, 58, 74, 74, 74, 74, 92, 92, 92, 92, 92, 92, 92, 92, 112, 112, 112, 112, 134,134,134,134,134,134,134,134, 158,158,158,158,158,158,158,158, & ! v
6, 6, 5, 4, 8, 8, 14, 14, 14, 14, 22, 22, 32, 32, 32, 32, 44, 44, 58, 58, 74, 74, 74, 74, 92, 92, 92, 92, 92, 92, 92, 92, 112, 112, 112, 112, 134,134,134,134,134,134,134,134, 158,158,158,158,158,158,158,158, & ! reacting
!
12, 12, 11, 11, 9, 10, 15, 15, 15, 15, 23, 23, 33, 33, 33, 33, 45, 45, 59, 59, 75, 75, 75, 75, 93, 93, 93, 93, 93, 93, 93, 93, 113, 113, 113, 113, 135,135,135,135,135,135,135,135, 159,159,159,159,159,159,159,159, &
12, 12, 11, 11, 10, 9, 15, 15, 15, 15, 23, 23, 33, 33, 33, 33, 45, 45, 59, 59, 75, 75, 75, 75, 93, 93, 93, 93, 93, 93, 93, 93, 113, 113, 113, 113, 135,135,135,135,135,135,135,135, 159,159,159,159,159,159,159,159, &
!
20, 20, 19, 19, 18, 18, 16, 17, 17, 17, 24, 24, 34, 34, 34, 34, 46, 46, 60, 60, 76, 76, 76, 76, 94, 94, 94, 94, 94, 94, 94, 94, 114, 114, 114, 114, 136,136,136,136,136,136,136,136, 160,160,160,160,160,160,160,160, &
20, 20, 19, 19, 18, 18, 17, 16, 17, 17, 24, 24, 34, 34, 34, 34, 46, 46, 60, 60, 76, 76, 76, 76, 94, 94, 94, 94, 94, 94, 94, 94, 114, 114, 114, 114, 136,136,136,136,136,136,136,136, 160,160,160,160,160,160,160,160, &
20, 20, 19, 19, 18, 18, 17, 17, 16, 17, 24, 24, 34, 34, 34, 34, 46, 46, 60, 60, 76, 76, 76, 76, 94, 94, 94, 94, 94, 94, 94, 94, 114, 114, 114, 114, 136,136,136,136,136,136,136,136, 160,160,160,160,160,160,160,160, &
20, 20, 19, 19, 18, 18, 17, 17, 17, 16, 24, 24, 34, 34, 34, 34, 46, 46, 60, 60, 76, 76, 76, 76, 94, 94, 94, 94, 94, 94, 94, 94, 114, 114, 114, 114, 136,136,136,136,136,136,136,136, 160,160,160,160,160,160,160,160, &
!
30, 30, 29, 29, 28, 28, 27, 27, 27, 27, 25, 26, 35, 35, 35, 35, 47, 47, 61, 61, 77, 77, 77, 77, 95, 95, 95, 95, 95, 95, 95, 95, 115, 115, 115, 115, 137,137,137,137,137,137,137,137, 161,161,161,161,161,161,161,161, &
30, 30, 29, 29, 28, 28, 27, 27, 27, 27, 26, 25, 35, 35, 35, 35, 47, 47, 61, 61, 77, 77, 77, 77, 95, 95, 95, 95, 95, 95, 95, 95, 115, 115, 115, 115, 137,137,137,137,137,137,137,137, 161,161,161,161,161,161,161,161, &
!
42, 42, 41, 41, 40, 40, 39, 39, 39, 39, 38, 38, 36, 37, 37, 37, 48, 48, 62, 62, 78, 78, 78, 78, 96, 96, 96, 96, 96, 96, 96, 96, 116, 116, 116, 116, 138,138,138,138,138,138,138,138, 162,162,162,162,162,162,162,162, &
42, 42, 41, 41, 40, 40, 39, 39, 39, 39, 38, 38, 37, 36, 37, 37, 48, 48, 62, 62, 78, 78, 78, 78, 96, 96, 96, 96, 96, 96, 96, 96, 116, 116, 116, 116, 138,138,138,138,138,138,138,138, 162,162,162,162,162,162,162,162, &
42, 42, 41, 41, 40, 40, 39, 39, 39, 39, 38, 38, 37, 37, 36, 37, 48, 48, 62, 62, 78, 78, 78, 78, 96, 96, 96, 96, 96, 96, 96, 96, 116, 116, 116, 116, 138,138,138,138,138,138,138,138, 162,162,162,162,162,162,162,162, &
42, 42, 41, 41, 40, 40, 39, 39, 39, 39, 38, 38, 37, 37, 37, 36, 48, 48, 62, 62, 78, 78, 78, 78, 96, 96, 96, 96, 96, 96, 96, 96, 116, 116, 116, 116, 138,138,138,138,138,138,138,138, 162,162,162,162,162,162,162,162, &
!
56, 56, 55, 55, 54, 54, 53, 53, 53, 53, 52, 52, 51, 51, 51, 51, 49, 50, 63, 63, 79, 79, 79, 79, 97, 97, 97, 97, 97, 97, 97, 97, 117, 117, 117, 117, 139,139,139,139,139,139,139,139, 163,163,163,163,163,163,163,163, &
56, 56, 55, 55, 54, 54, 53, 53, 53, 53, 52, 52, 51, 51, 51, 51, 50, 49, 63, 63, 79, 79, 79, 79, 97, 97, 97, 97, 97, 97, 97, 97, 117, 117, 117, 117, 139,139,139,139,139,139,139,139, 163,163,163,163,163,163,163,163, &
!
72, 72, 71, 71, 70, 70, 69, 69, 69, 69, 68, 68, 67, 67, 67, 67, 66, 66, 64, 65, 80, 80, 80, 80, 98, 98, 98, 98, 98, 98, 98, 98, 118, 118, 118, 118, 140,140,140,140,140,140,140,140, 164,164,164,164,164,164,164,164, &
72, 72, 71, 71, 70, 70, 69, 69, 69, 69, 68, 68, 67, 67, 67, 67, 66, 66, 65, 64, 80, 80, 80, 80, 98, 98, 98, 98, 98, 98, 98, 98, 118, 118, 118, 118, 140,140,140,140,140,140,140,140, 164,164,164,164,164,164,164,164, &
!
90, 90, 89, 89, 88, 88, 87, 87, 87, 87, 86, 86, 85, 85, 85, 85, 84, 84, 83, 83, 81, 82, 82, 82, 99, 99, 99, 99, 99, 99, 99, 99, 119, 119, 119, 119, 141,141,141,141,141,141,141,141, 165,165,165,165,165,165,165,165, &
90, 90, 89, 89, 88, 88, 87, 87, 87, 87, 86, 86, 85, 85, 85, 85, 84, 84, 83, 83, 82, 81, 82, 82, 99, 99, 99, 99, 99, 99, 99, 99, 119, 119, 119, 119, 141,141,141,141,141,141,141,141, 165,165,165,165,165,165,165,165, &
90, 90, 89, 89, 88, 88, 87, 87, 87, 87, 86, 86, 85, 85, 85, 85, 84, 84, 83, 83, 82, 82, 81, 82, 99, 99, 99, 99, 99, 99, 99, 99, 119, 119, 119, 119, 141,141,141,141,141,141,141,141, 165,165,165,165,165,165,165,165, &
90, 90, 89, 89, 88, 88, 87, 87, 87, 87, 86, 86, 85, 85, 85, 85, 84, 84, 83, 83, 82, 82, 82, 81, 99, 99, 99, 99, 99, 99, 99, 99, 119, 119, 119, 119, 141,141,141,141,141,141,141,141, 165,165,165,165,165,165,165,165, &
!
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 100,101,101,101,101,101,101,101, 120, 120, 120, 120, 142,142,142,142,142,142,142,142, 166,166,166,166,166,166,166,166, &
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 101,100,101,101,101,101,101,101, 120, 120, 120, 120, 142,142,142,142,142,142,142,142, 166,166,166,166,166,166,166,166, &
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 101,101,100,101,101,101,101,101, 120, 120, 120, 120, 142,142,142,142,142,142,142,142, 166,166,166,166,166,166,166,166, &
@ -917,12 +917,12 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 101,101,101,101,101,100,101,101, 120, 120, 120, 120, 142,142,142,142,142,142,142,142, 166,166,166,166,166,166,166,166, &
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 101,101,101,101,101,101,100,101, 120, 120, 120, 120, 142,142,142,142,142,142,142,142, 166,166,166,166,166,166,166,166, &
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 101,101,101,101,101,101,101,100, 120, 120, 120, 120, 142,142,142,142,142,142,142,142, 166,166,166,166,166,166,166,166, &
!
132,132, 131,131, 130,130, 129,129,129,129, 128,128, 127,127,127,127, 126,126, 125,125, 124,124,124,124, 123,123,123,123,123,123,123,123, 121, 122, 122, 122, 143,143,143,143,143,143,143,143, 167,167,167,167,167,167,167,167, &
132,132, 131,131, 130,130, 129,129,129,129, 128,128, 127,127,127,127, 126,126, 125,125, 124,124,124,124, 123,123,123,123,123,123,123,123, 121, 121, 122, 122, 143,143,143,143,143,143,143,143, 167,167,167,167,167,167,167,167, &
132,132, 131,131, 130,130, 129,129,129,129, 128,128, 127,127,127,127, 126,126, 125,125, 124,124,124,124, 123,123,123,123,123,123,123,123, 121, 122, 121, 122, 143,143,143,143,143,143,143,143, 167,167,167,167,167,167,167,167, &
132,132, 131,131, 130,130, 129,129,129,129, 128,128, 127,127,127,127, 126,126, 125,125, 124,124,124,124, 123,123,123,123,123,123,123,123, 121, 122, 122, 121, 143,143,143,143,143,143,143,143, 167,167,167,167,167,167,167,167, &
!
156,156, 155,155, 154,154, 153,153,153,153, 152,152, 151,151,151,151, 150,150, 149,149, 148,148,148,148, 147,147,147,147,147,147,147,147, 146, 146, 146, 146, 144,145,145,145,145,145,145,145, 168,168,168,168,168,168,168,168, &
156,156, 155,155, 154,154, 153,153,153,153, 152,152, 151,151,151,151, 150,150, 149,149, 148,148,148,148, 147,147,147,147,147,147,147,147, 146, 146, 146, 146, 145,144,145,145,145,145,145,145, 168,168,168,168,168,168,168,168, &
156,156, 155,155, 154,154, 153,153,153,153, 152,152, 151,151,151,151, 150,150, 149,149, 148,148,148,148, 147,147,147,147,147,147,147,147, 146, 146, 146, 146, 145,145,144,145,145,145,145,145, 168,168,168,168,168,168,168,168, &
@ -931,7 +931,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
156,156, 155,155, 154,154, 153,153,153,153, 152,152, 151,151,151,151, 150,150, 149,149, 148,148,148,148, 147,147,147,147,147,147,147,147, 146, 146, 146, 146, 145,145,145,145,145,144,145,145, 168,168,168,168,168,168,168,168, &
156,156, 155,155, 154,154, 153,153,153,153, 152,152, 151,151,151,151, 150,150, 149,149, 148,148,148,148, 147,147,147,147,147,147,147,147, 146, 146, 146, 146, 145,145,145,145,145,145,144,145, 168,168,168,168,168,168,168,168, &
156,156, 155,155, 154,154, 153,153,153,153, 152,152, 151,151,151,151, 150,150, 149,149, 148,148,148,148, 147,147,147,147,147,147,147,147, 146, 146, 146, 146, 145,145,145,145,145,145,145,144, 168,168,168,168,168,168,168,168, &
!
182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,170,170, &
182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 170,169,170,170,170,170,170,170, &
182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 170,170,169,170,170,170,170,170, &
@ -1021,21 +1021,21 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,structure) resul
2, 2, 2, 1, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! v
2, 2, 2, 2, 1, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! reacting
2, 2, 2, 2, 2, 1, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, &
!
6, 6, 6, 6, 6, 6, 4, 5, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 4, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 5, 4, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 5, 5, 4, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 5, 5, 5, 4, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 5, 5, 5, 5, 4, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
!
12,12,12,12,12,12, 11,11,11,11,11,11, 9,10,10,10,10,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10, 9,10,10,10,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10, 9,10,10,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10, 9,10,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10,10, 9,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10,10,10, 9, 15,15,15,15,15,15, &
!
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 16,17,17,17,17,17, &
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,16,17,17,17,17, &
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,16,17,17,17, &
@ -1160,7 +1160,7 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
3,3,3,2,2,3,3,3,3,2,3,3, &
3,2,3,3,3,3,2,3,3,3,3,2, &
3,3,2,3,3,2,3,3,2,3,3,3, &
!
1,3,3,3,3,3,3,2,3,3,2,3, &
3,1,3,3,3,3,2,3,3,3,3,2, &
3,3,1,3,3,2,3,3,2,3,3,3, &
@ -1173,7 +1173,7 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
3,3,3,2,2,3,3,3,3,1,3,3, &
2,3,3,3,3,3,3,2,3,3,1,3, &
3,2,3,3,3,3,2,3,3,3,3,1, &
!
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
4,4,4,4,4,4,4,4,4,4,4,4, &
@ -1213,18 +1213,18 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! slip (reacting)
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, &
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, &
!
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
!
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
!
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
@ -1237,14 +1237,13 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
!
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24 &
!
],shape(HEX_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for hex
select case(structure)
@ -1352,21 +1351,21 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,structure)
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! v
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! twin (reacting)
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, &
!
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
!
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
!
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &

71
src/material.f90
View File

@ -16,30 +16,33 @@ module material
implicit none
private
type :: tRotationContainer
type(Rotation), dimension(:), allocatable :: data
end type
type(tRotationContainer), dimension(:), allocatable :: material_orientation0
integer, dimension(:), allocatable, public, protected :: &
homogenization_Nconstituents !< number of grains in each homogenization
integer, public, protected :: &
homogenization_maxNconstituents !< max number of grains in any homogenization
character(len=:), public, protected, allocatable, dimension(:) :: &
material_name_phase, & !< name of each phase
material_name_homogenization !< name of each homogenization
integer, public, protected :: &
homogenization_maxNconstituents !< max number of grains in any USED homogenization
integer, dimension(:), allocatable, public, protected :: & ! (elem)
material_homogenizationAt, & !< homogenization ID of each element
material_homogenizationID, & !< per cell
material_homogenizationEntry !< per cell
integer, dimension(:,:), allocatable :: & ! (ip,elem)
material_homogenizationMemberAt !< position of the element within its homogenization instance
material_homogenizationID, & !< per cell TODO: material_ID_homogenization
material_homogenizationEntry !< per cell TODO: material_entry_homogenization
integer, dimension(:,:), allocatable, public, protected :: & ! (constituent,elem)
material_phaseAt, & !< phase ID of each element
material_phaseID, & !< per (constituent,cell)
material_phaseEntry !< per (constituent,cell)
material_phaseAt, & !< phase ID of each element TODO: remove
material_phaseID, & !< per (constituent,cell) TODO: material_ID_phase
material_phaseEntry !< per (constituent,cell) TODO: material_entry_phase
integer, dimension(:,:,:), allocatable, public, protected :: & ! (constituent,IP,elem)
material_phaseMemberAt !< position of the element within its phase instance
material_phaseMemberAt !TODO: remove
public :: &
tRotationContainer, &
material_orientation0, &
material_init
contains
@ -55,25 +58,24 @@ subroutine material_init(restart)
print'(/,a)', ' <<<+- material init -+>>>'; flush(IO_STDOUT)
call material_parseMaterial
print*, 'Material parsed'
call parse
print*, 'parsed material.yaml'
if (.not. restart) then
call results_openJobFile
call results_mapping_phase(material_phaseAt,material_phaseMemberAt,material_name_phase)
call results_mapping_homogenization(material_homogenizationAt,material_homogenizationMemberAt,material_name_homogenization)
call results_mapping_phase(material_phaseID,material_phaseEntry,material_name_phase)
call results_mapping_homogenization(material_homogenizationID,material_homogenizationEntry,material_name_homogenization)
call results_closeJobFile
endif
end subroutine material_init
!--------------------------------------------------------------------------------------------------
!> @brief parses the material part in the material configuration file
!> @brief Parse material.yaml to get the global structure
!--------------------------------------------------------------------------------------------------
subroutine material_parseMaterial
subroutine parse()
class(tNode), pointer :: materials, & !> list of materials
material, & !> material definition
@ -90,7 +92,7 @@ subroutine material_parseMaterial
real(pReal) :: &
frac
integer :: &
el, ip, co, &
el, ip, co, ma, &
h, ce
materials => config_material%get('material')
@ -111,8 +113,6 @@ subroutine material_parseMaterial
allocate(counterPhase(phases%length),source=0)
allocate(counterHomogenization(homogenizations%length),source=0)
allocate(material_homogenizationAt(discretization_Nelems),source=0)
allocate(material_homogenizationMemberAt(discretization_nIPs,discretization_Nelems),source=0)
allocate(material_phaseAt(homogenization_maxNconstituents,discretization_Nelems),source=0)
allocate(material_phaseMemberAt(homogenization_maxNconstituents,discretization_nIPs,discretization_Nelems),source=0)
@ -126,13 +126,11 @@ subroutine material_parseMaterial
material => materials%get(discretization_materialAt(el))
constituents => material%get('constituents')
material_homogenizationAt(el) = homogenizations%getIndex(material%get_asString('homogenization'))
do ip = 1, discretization_nIPs
ce = (el-1)*discretization_nIPs + ip
counterHomogenization(material_homogenizationAt(el)) = counterHomogenization(material_homogenizationAt(el)) + 1
material_homogenizationMemberAt(ip,el) = counterHomogenization(material_homogenizationAt(el))
material_homogenizationID(ce) = material_homogenizationAt(el)
material_homogenizationEntry(ce) = material_homogenizationMemberAt(ip,el)
material_homogenizationID(ce) = homogenizations%getIndex(material%get_asString('homogenization'))
counterHomogenization(material_homogenizationID(ce)) = counterHomogenization(material_homogenizationID(ce)) + 1
material_homogenizationEntry(ce) = counterHomogenization(material_homogenizationID(ce))
enddo
frac = 0.0_pReal
@ -145,9 +143,8 @@ subroutine material_parseMaterial
ce = (el-1)*discretization_nIPs + ip
counterPhase(material_phaseAt(co,el)) = counterPhase(material_phaseAt(co,el)) + 1
material_phaseMemberAt(co,ip,el) = counterPhase(material_phaseAt(co,el))
material_phaseEntry(co,ce) = counterPhase(material_phaseAt(co,el))
material_phaseID(co,ce) = material_phaseAt(co,el)
material_phaseEntry(co,ce) = material_phaseMemberAt(co,ip,el)
enddo
enddo
@ -155,7 +152,19 @@ subroutine material_parseMaterial
enddo
end subroutine material_parseMaterial
allocate(material_orientation0(materials%length))
do ma = 1, materials%length
material => materials%get(ma)
constituents => material%get('constituents')
allocate(material_orientation0(ma)%data(constituents%length))
do co = 1, constituents%length
constituent => constituents%get(co)
call material_orientation0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
enddo
enddo
end subroutine parse
!--------------------------------------------------------------------------------------------------

3
src/math.f90
View File

@ -1140,8 +1140,7 @@ end function math_areaTriangle
!--------------------------------------------------------------------------------------------------
!> @brief limits a scalar value to a certain range (either one or two sided)
! Will return NaN if left > right
!> @brief Limit a scalar value to a certain range (either one or two sided).
!--------------------------------------------------------------------------------------------------
real(pReal) pure elemental function math_clip(a, left, right)

2
src/parallelization.f90
View File

@ -27,7 +27,7 @@ module parallelization
contains
!--------------------------------------------------------------------------------------------------
!> @brief calls subroutines that reads material, numerics and debug configuration files
!> @brief Initialize shared memory (openMP) and distributed memory (MPI) parallelization.
!--------------------------------------------------------------------------------------------------
subroutine parallelization_init

64
src/phase.f90
View File

@ -19,11 +19,9 @@ module phase
implicit none
private
type(Rotation), dimension(:,:,:), allocatable :: &
material_orientation0 !< initial orientation of each grain,IP,element
type(rotation), dimension(:,:,:), allocatable :: &
crystallite_orientation !< current orientation
type(tRotationContainer), dimension(:), allocatable :: &
phase_orientation0, &
phase_orientation
type :: tTensorContainer
real(pReal), dimension(:,:,:), allocatable :: data
@ -216,12 +214,11 @@ module phase
end function thermal_stress
module function integrateDamageState(dt,co,ip,el) result(broken)
module function integrateDamageState(dt,co,ce) result(broken)
real(pReal), intent(in) :: dt
integer, intent(in) :: &
el, & !< element index in element loop
ip, & !< integration point index in ip loop
co !< grain index in grain loop
ce, &
co
logical :: broken
end function integrateDamageState
@ -260,8 +257,7 @@ module phase
ph, &
i, &
e
type(rotation), dimension(1,discretization_nIPs,discretization_Nelems), intent(in) :: &
orientation !< crystal orientation
type(tRotationContainer), dimension(:), intent(in) :: orientation
end subroutine plastic_nonlocal_updateCompatibility
module subroutine plastic_dependentState(co,ip,el)
@ -348,7 +344,7 @@ contains
subroutine phase_init
integer :: &
ph
ph, ce, co, ma
class (tNode), pointer :: &
debug_constitutive, &
materials, &
@ -369,6 +365,25 @@ subroutine phase_init
materials => config_material%get('material')
phases => config_material%get('phase')
allocate(phase_orientation0(phases%length))
do ph = 1,phases%length
allocate(phase_orientation0(ph)%data(count(material_phaseID==ph)))
enddo
do ce = 1, size(material_phaseID,2)
ma = discretization_materialAt((ce-1)/discretization_nIPs+1)
do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
ph = material_phaseID(co,ce)
phase_orientation0(ph)%data(material_phaseEntry(co,ce)) = material_orientation0(ma)%data(co)
enddo
enddo
allocate(phase_orientation(phases%length))
do ph = 1,phases%length
phase_orientation(ph)%data = phase_orientation0(ph)%data
enddo
call mechanical_init(materials,phases)
call damage_init
call thermal_init(phases)
@ -474,6 +489,7 @@ subroutine crystallite_init()
integer :: &
ph, &
ce, &
co, & !< counter in integration point component loop
ip, & !< counter in integration point loop
el, & !< counter in element loop
@ -492,8 +508,6 @@ subroutine crystallite_init()
iMax = discretization_nIPs
eMax = discretization_Nelems
allocate(crystallite_orientation(cMax,iMax,eMax))
num_crystallite => config_numerics%get('crystallite',defaultVal=emptyDict)
num%subStepMinCryst = num_crystallite%get_asFloat ('subStepMin', defaultVal=1.0e-3_pReal)
@ -537,10 +551,11 @@ subroutine crystallite_init()
flush(IO_STDOUT)
!$OMP PARALLEL DO
do el = 1, size(material_phaseMemberAt,3)
do ip = 1, size(material_phaseMemberAt,2)
do co = 1,homogenization_Nconstituents(material_homogenizationAt(el))
!$OMP PARALLEL DO PRIVATE(ce)
do el = 1, eMax
do ip = 1, iMax
ce = (el-1)*discretization_nIPs + ip
do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
call crystallite_orientations(co,ip,el)
call plastic_dependentState(co,ip,el) ! update dependent state variables to be consistent with basic states
enddo
@ -562,13 +577,16 @@ subroutine crystallite_orientations(co,ip,el)
ip, & !< counter in integration point loop
el !< counter in element loop
integer :: ph, en
call crystallite_orientation(co,ip,el)%fromMatrix(transpose(math_rotationalPart(&
mechanical_F_e(material_phaseAt(co,el),material_phaseMemberAt(co,ip,el)))))
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
call phase_orientation(ph)%data(en)%fromMatrix(transpose(math_rotationalPart(mechanical_F_e(ph,en))))
if (plasticState(material_phaseAt(1,el))%nonlocal) &
call plastic_nonlocal_updateCompatibility(crystallite_orientation, &
material_phaseAt(1,el),ip,el)
call plastic_nonlocal_updateCompatibility(phase_orientation,material_phaseAt(1,el),ip,el)
end subroutine crystallite_orientations
@ -590,7 +608,7 @@ function crystallite_push33ToRef(co,ce, tensor33)
ph = material_phaseID(co,ce)
en = material_phaseEntry(co,ce)
T = matmul(material_orientation0(co,ph,en)%asMatrix(),transpose(math_inv33(phase_F(co,ce)))) ! ToDo: initial orientation correct?
T = matmul(phase_orientation0(ph)%data(en)%asMatrix(),transpose(math_inv33(phase_F(co,ce)))) ! ToDo: initial orientation correct?
crystallite_push33ToRef = matmul(transpose(T),matmul(tensor33,T))

11
src/phase_damage.f90
View File

@ -193,13 +193,12 @@ end function phase_f_phi
!> @brief integrate stress, state with adaptive 1st order explicit Euler method
!> using Fixed Point Iteration to adapt the stepsize
!--------------------------------------------------------------------------------------------------
module function integrateDamageState(dt,co,ip,el) result(broken)
module function integrateDamageState(dt,co,ce) result(broken)
real(pReal), intent(in) :: dt
integer, intent(in) :: &
el, & !< element index in element loop
ip, & !< integration point index in ip loop
co !< grain index in grain loop
ce, &
co
logical :: broken
integer :: &
@ -215,8 +214,8 @@ module function integrateDamageState(dt,co,ip,el) result(broken)
logical :: &
converged_
ph = material_phaseAt(co,el)
me = material_phaseMemberAt(co,ip,el)
ph = material_phaseID(co,ce)
me = material_phaseEntry(co,ce)
if (damageState(ph)%sizeState == 0) then
broken = .false.

2
src/phase_damage_anisobrittle.f90
View File

@ -92,7 +92,7 @@ module function anisobrittle_init() result(mySources)
if (any(prm%g_crit < 0.0_pReal)) extmsg = trim(extmsg)//' g_crit'
if (any(prm%s_crit < 0.0_pReal)) extmsg = trim(extmsg)//' s_crit'
Nmembers = count(material_phaseAt==p) * discretization_nIPs
Nmembers = count(material_phaseID==p)
call phase_allocateState(damageState(p),Nmembers,1,1,0)
damageState(p)%atol = src%get_asFloat('anisobrittle_atol',defaultVal=1.0e-3_pReal)
if(any(damageState(p)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' anisobrittle_atol'

84
src/phase_mechanical.f90
View File

@ -193,19 +193,13 @@ module subroutine mechanical_init(materials,phases)
phases
integer :: &
el, &
ip, &
co, &
ce, &
ph, &
en, &
stiffDegradationCtr, &
Nmembers
class(tNode), pointer :: &
num_crystallite, &
material, &
constituents, &
constituent, &
phase, &
mech
@ -229,8 +223,6 @@ module subroutine mechanical_init(materials,phases)
allocate(phase_mechanical_P(phases%length))
allocate(phase_mechanical_S0(phases%length))
allocate(material_orientation0(homogenization_maxNconstituents,phases%length,maxVal(material_phaseEntry)))
do ph = 1, phases%length
Nmembers = count(material_phaseID == ph)
@ -258,18 +250,10 @@ module subroutine mechanical_init(materials,phases)
#endif
enddo
do el = 1, size(material_phaseMemberAt,3); do ip = 1, size(material_phaseMemberAt,2)
do co = 1, homogenization_Nconstituents(material_homogenizationAt(el))
material => materials%get(discretization_materialAt(el))
constituents => material%get('constituents')
constituent => constituents%get(co)
do ph = 1, phases%length
do en = 1, count(material_phaseID == ph)
ph = material_phaseAt(co,el)
en = material_phaseMemberAt(co,ip,el)
call material_orientation0(co,ph,en)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = material_orientation0(co,ph,en)%asMatrix() ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005)
phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = phase_orientation0(ph)%data(en)%asMatrix() ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005)
phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = phase_mechanical_Fp0(ph)%data(1:3,1:3,en) &
/ math_det33(phase_mechanical_Fp0(ph)%data(1:3,1:3,en))**(1.0_pReal/3.0_pReal)
phase_mechanical_Fi0(ph)%data(1:3,1:3,en) = math_I3
@ -277,12 +261,11 @@ module subroutine mechanical_init(materials,phases)
phase_mechanical_Fe(ph)%data(1:3,1:3,en) = math_inv33(matmul(phase_mechanical_Fi0(ph)%data(1:3,1:3,en), &
phase_mechanical_Fp0(ph)%data(1:3,1:3,en))) ! assuming that euler angles are given in internal strain free configuration
phase_mechanical_Fp(ph)%data(1:3,1:3,en) = phase_mechanical_Fp0(ph)%data(1:3,1:3,en)
phase_mechanical_Fi(ph)%data(1:3,1:3,en) = phase_mechanical_Fi0(ph)%data(1:3,1:3,en)
phase_mechanical_F(ph)%data(1:3,1:3,en) = phase_mechanical_F0(ph)%data(1:3,1:3,en)
enddo
enddo; enddo
phase_mechanical_Fp(ph)%data = phase_mechanical_Fp0(ph)%data
phase_mechanical_Fi(ph)%data = phase_mechanical_Fi0(ph)%data
phase_mechanical_F(ph)%data = phase_mechanical_F0(ph)%data
enddo
! initialize elasticity
@ -433,8 +416,8 @@ function integrateStress(F,subFp0,subFi0,Delta_t,co,ip,el) result(broken)
broken = .true.
ph = material_phaseAt(co,el)
en = material_phaseMemberAt(co,ip,el)
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
call plastic_dependentState(co,ip,el)
@ -609,8 +592,8 @@ function integrateStateFPI(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) resul
dotState
ph = material_phaseAt(co,el)
en = material_phaseMemberAt(co,ip,el)
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
broken = plastic_dotState(Delta_t, co,ip,el,ph,en)
if(broken) return
@ -694,8 +677,8 @@ function integrateStateEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) res
sizeDotState
ph = material_phaseAt(co,el)
en = material_phaseMemberAt(co,ip,el)
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
broken = plastic_dotState(Delta_t, co,ip,el,ph,en)
if(broken) return
@ -734,8 +717,8 @@ function integrateStateAdaptiveEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip
real(pReal), dimension(phase_plasticity_maxSizeDotState) :: residuum_plastic
ph = material_phaseAt(co,el)
en = material_phaseMemberAt(co,ip,el)
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
broken = plastic_dotState(Delta_t, co,ip,el,ph,en)
if(broken) return
@ -852,8 +835,8 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el,A,B,C,D
real(pReal), dimension(phase_plasticity_maxSizeDotState,size(B)) :: plastic_RKdotState
ph = material_phaseAt(co,el)
en = material_phaseMemberAt(co,ip,el)
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
broken = plastic_dotState(Delta_t,co,ip,el,ph,en)
if(broken) return
@ -956,7 +939,7 @@ subroutine crystallite_results(group,ph)
case(lattice_BCT_ID)
structureLabel = 'tI'
end select
selected_rotations = select_rotations(crystallite_orientation,ph)
selected_rotations = select_rotations(phase_orientation(ph)%data)
call results_writeDataset(group//'/mechanical',selected_rotations,output_constituent(ph)%label(ou),&
'crystal orientation as quaternion','q_0 (q_1 q_2 q_3)')
call results_addAttribute('lattice',structureLabel,group//'/mechanical/'//output_constituent(ph)%label(ou))
@ -967,27 +950,16 @@ subroutine crystallite_results(group,ph)
contains
!--------------------------------------------------------------------------------------------------
!> @brief select rotations for output
!> @brief Convert orientation for output: ToDo: implement in HDF5/results
!--------------------------------------------------------------------------------------------------
function select_rotations(dataset,ph)
function select_rotations(dataset)
integer, intent(in) :: ph
type(rotation), dimension(:,:,:), intent(in) :: dataset
real(pReal), allocatable, dimension(:,:) :: select_rotations
integer :: el,ip,co,j
type(rotation), dimension(:), intent(in) :: dataset
real(pReal), dimension(4,size(dataset,1)) :: select_rotations
integer :: en
allocate(select_rotations(4,count(material_phaseAt==ph)*homogenization_maxNconstituents*discretization_nIPs))
j=0
do el = 1, size(material_phaseAt,2)
do ip = 1, discretization_nIPs
do co = 1, size(material_phaseAt,1) !ToDo: this needs to be changed for varying Ngrains
if (material_phaseAt(co,el) == ph) then
j = j + 1
select_rotations(1:4,j) = dataset(co,ip,el)%asQuaternion()
endif
enddo
enddo
do en = 1, size(dataset,1)
select_rotations(:,en) = dataset(en)%asQuaternion()
enddo
end function select_rotations
@ -1045,8 +1017,8 @@ module function crystallite_stress(dt,co,ip,el) result(converged_)
real(pReal), dimension(:), allocatable :: subState0
ph = material_phaseAt(co,el)
en = material_phaseMemberAt(co,ip,el)
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
sizeDotState = plasticState(ph)%sizeDotState
subLi0 = phase_mechanical_Li0(ph)%data(1:3,1:3,en)
@ -1109,7 +1081,7 @@ module function crystallite_stress(dt,co,ip,el) result(converged_)
subF = subF0 &
+ subStep * (phase_mechanical_F(ph)%data(1:3,1:3,en) - phase_mechanical_F0(ph)%data(1:3,1:3,en))
converged_ = .not. integrateState(subF0,subF,subFp0,subFi0,subState0(1:sizeDotState),subStep * dt,co,ip,el)
converged_ = converged_ .and. .not. integrateDamageState(subStep * dt,co,ip,el)
converged_ = converged_ .and. .not. integrateDamageState(subStep * dt,co,(el-1)*discretization_nIPs + ip)
endif
enddo cutbackLooping

6
src/phase_mechanical_plastic.f90
View File

@ -360,10 +360,10 @@ module subroutine plastic_dependentState(co, ip, el)
en
ph = material_phaseAt(co,el)
en = material_phasememberAt(co,ip,el)
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
plasticType: select case (phase_plasticity(material_phaseAt(co,el)))
plasticType: select case (phase_plasticity(ph))
case (PLASTICITY_DISLOTWIN_ID) plasticType
call dislotwin_dependentState(thermal_T(ph,en),ph,en)

43
src/phase_mechanical_plastic_nonlocal.f90
View File

@ -506,7 +506,6 @@ module function plastic_nonlocal_init() result(myPlasticity)
end associate
if (Nmembers > 0) call stateInit(ini,ph,Nmembers)
plasticState(ph)%state0 = plasticState(ph)%state
!--------------------------------------------------------------------------------------------------
! exit if any parameter is out of range
@ -623,7 +622,7 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
! coefficients are corrected for the line tension effect
! (see Kubin,Devincre,Hoc; 2008; Modeling dislocation storage rates and mean free paths in face-centered cubic crystals)
if (any(lattice_structure(material_phaseAt(1,el)) == [LATTICE_bcc_ID,LATTICE_fcc_ID])) then
if (any(lattice_structure(ph) == [LATTICE_bcc_ID,LATTICE_fcc_ID])) then
myInteractionMatrix = prm%h_sl_sl &
* spread(( 1.0_pReal - prm%f_F &
+ prm%f_F &
@ -644,7 +643,7 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
!#################################################################################################
rho0 = getRho0(ph,en)
if (.not. phase_localPlasticity(material_phaseAt(1,el)) .and. prm%shortRangeStressCorrection) then
if (.not. phase_localPlasticity(ph) .and. prm%shortRangeStressCorrection) then
invFp = math_inv33(phase_mechanical_Fp(ph)%data(1:3,1:3,en))
invFe = math_inv33(phase_mechanical_Fe(ph)%data(1:3,1:3,en))
@ -1238,7 +1237,7 @@ function rhoDotFlux(timestep,ph,en,ip,el)
!****************************************************************************
!*** calculate dislocation fluxes (only for nonlocal plasticity)
rhoDotFlux = 0.0_pReal
if (.not. phase_localPlasticity(material_phaseAt(1,el))) then
if (.not. phase_localPlasticity(ph)) then
!*** check CFL (Courant-Friedrichs-Lewy) condition for flux
if (any( abs(gdot) > 0.0_pReal & ! any active slip system ...
@ -1394,7 +1393,7 @@ end function rhoDotFlux
!--------------------------------------------------------------------------------------------------
module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
type(rotation), dimension(1,discretization_nIPs,discretization_Nelems), intent(in) :: &
type(tRotationContainer), dimension(:), intent(in) :: &
orientation ! crystal orientation
integer, intent(in) :: &
ph, &
@ -1450,8 +1449,8 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
elseif (prm%chi_GB >= 0.0_pReal) then
!* GRAIN BOUNDARY !
!* fixed transmissivity for adjacent ips with different texture (only if explicitly given in material.config)
if (any(dNeq(material_orientation0(1,ph,en)%asQuaternion(), &
material_orientation0(1,neighbor_phase,neighbor_me)%asQuaternion())) .and. &
if (any(dNeq(phase_orientation0(ph)%data(en)%asQuaternion(), &
phase_orientation0(neighbor_phase)%data(neighbor_me)%asQuaternion())) .and. &
(.not. phase_localPlasticity(neighbor_phase))) &
forall(s1 = 1:ns) my_compatibility(:,s1,s1,n) = sqrt(prm%chi_GB)
else
@ -1464,7 +1463,7 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
!* the number of compatible slip systems is minimized with the sum of the original compatibility values exceeding one.
!* Finally the smallest compatibility value is decreased until the sum is exactly equal to one.
!* All values below the threshold are set to zero.
mis = orientation(1,i,e)%misorientation(orientation(1,neighbor_i,neighbor_e))
mis = orientation(ph)%data(en)%misorientation(orientation(neighbor_phase)%data(neighbor_me))
mySlipSystems: do s1 = 1,ns
neighborSlipSystems: do s2 = 1,ns
my_compatibility(1,s2,s1,n) = math_inner(prm%slip_normal(1:3,s1), &
@ -1579,21 +1578,20 @@ end subroutine plastic_nonlocal_results
!--------------------------------------------------------------------------------------------------
!> @brief populates the initial dislocation density
!--------------------------------------------------------------------------------------------------
subroutine stateInit(ini,phase,Nmembers)
subroutine stateInit(ini,phase,Nentries)
type(tInitialParameters) :: &
ini
integer,intent(in) :: &
phase, &
Nmembers
Nentries
integer :: &
i, &
e, &
f, &
from, &
upto, &
s, &
phasemember
s
real(pReal), dimension(2) :: &
noise, &
rnd
@ -1602,33 +1600,26 @@ subroutine stateInit(ini,phase,Nmembers)
totalVolume, &
densityBinning, &
minimumIpVolume
real(pReal), dimension(Nmembers) :: &
volume
associate(stt => state(phase))
if (ini%random_rho_u > 0.0_pReal) then ! randomly distribute dislocation segments on random slip system and of random type in the volume
do e = 1,discretization_Nelems
do i = 1,discretization_nIPs
if (material_phaseAt(1,e) == phase) volume(material_phasememberAt(1,i,e)) = IPvolume(i,e)
enddo
enddo
totalVolume = sum(volume)
minimumIPVolume = minval(volume)
totalVolume = sum(geom(phase)%V_0)
minimumIPVolume = minval(geom(phase)%V_0)
densityBinning = ini%random_rho_u_binning / minimumIpVolume ** (2.0_pReal / 3.0_pReal)
! fill random material points with dislocation segments until the desired overall density is reached
meanDensity = 0.0_pReal
do while(meanDensity < ini%random_rho_u)
call random_number(rnd)
phasemember = nint(rnd(1)*real(Nmembers,pReal) + 0.5_pReal)
e = nint(rnd(1)*real(Nentries,pReal) + 0.5_pReal)
s = nint(rnd(2)*real(sum(ini%N_sl),pReal)*4.0_pReal + 0.5_pReal)
meanDensity = meanDensity + densityBinning * volume(phasemember) / totalVolume
stt%rhoSglMobile(s,phasemember) = densityBinning
meanDensity = meanDensity + densityBinning * geom(phase)%V_0(e) / totalVolume
stt%rhoSglMobile(s,e) = densityBinning
enddo
else ! homogeneous distribution with noise
do e = 1, Nmembers
do e = 1, Nentries
do f = 1,size(ini%N_sl,1)
from = 1 + sum(ini%N_sl(1:f-1))
upto = sum(ini%N_sl(1:f))

2
src/prec.f90
View File

@ -78,7 +78,7 @@ contains
!--------------------------------------------------------------------------------------------------
!> @brief report precision and do self test
!> @brief Report precision and do self test.
!--------------------------------------------------------------------------------------------------
subroutine prec_init

136
src/results.f90
View File

@ -415,16 +415,15 @@ end subroutine results_writeTensorDataset_int
!--------------------------------------------------------------------------------------------------
!> @brief adds the unique mapping from spatial position and constituent ID to results
!--------------------------------------------------------------------------------------------------
subroutine results_mapping_phase(phaseAt,memberAtLocal,label)
subroutine results_mapping_phase(ID,entry,label)
integer, dimension(:,:), intent(in) :: phaseAt !< phase section at (constituent,element)
integer, dimension(:,:,:), intent(in) :: memberAtLocal !< phase member at (constituent,IP,element)
integer, dimension(:,:), intent(in) :: ID !< phase ID at (co,ce)
integer, dimension(:,:), intent(in) :: entry !< phase entry at (co,ce)
character(len=*), dimension(:), intent(in) :: label !< label of each phase section
integer, dimension(size(memberAtLocal,1),size(memberAtLocal,2),size(memberAtLocal,3)) :: &
phaseAtMaterialpoint, &
memberAtGlobal
integer, dimension(size(label),0:worldsize-1) :: memberOffset !< offset in member counting per process
integer, dimension(size(entry,1),size(entry,2)) :: &
entryGlobal
integer, dimension(size(label),0:worldsize-1) :: entryOffset !< offset in entry counting per process
integer, dimension(0:worldsize-1) :: writeSize !< amount of data written per process
integer(HSIZE_T), dimension(2) :: &
myShape, & !< shape of the dataset (this process)
@ -443,51 +442,48 @@ subroutine results_mapping_phase(phaseAt,memberAtLocal,label)
dt_id
integer(SIZE_T) :: type_size_string, type_size_int
integer :: hdferr, ierr, i
integer :: hdferr, ierr, ce, co
writeSize = 0
writeSize(worldrank) = size(entry(1,:)) ! total number of entries of this process
!--------------------------------------------------------------------------------------------------
! prepare MPI communication (transparent for non-MPI runs)
call h5pcreate_f(H5P_DATASET_XFER_F, plist_id, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
memberOffset = 0
do i=1, size(label)
memberOffset(i,worldrank) = count(phaseAt == i)*size(memberAtLocal,2) ! number of points/instance of this process
enddo
writeSize = 0
writeSize(worldrank) = size(memberAtLocal(1,:,:)) ! total number of points by this process
#ifndef PETSc
entryGlobal = entry -1 ! 0-based
#else
!--------------------------------------------------------------------------------------------------
! MPI settings and communication
#ifdef PETSc
call h5pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
call MPI_allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) ! get output at each process
if(ierr /= 0) error stop 'MPI error'
call MPI_allreduce(MPI_IN_PLACE,memberOffset,size(memberOffset),MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)! get offset at each process
entryOffset = 0
do co = 1, size(ID,1)
do ce = 1, size(ID,2)
entryOffset(ID(co,ce),worldrank) = entryOffset(ID(co,ce),worldrank) +1
enddo
enddo
call MPI_allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)! get offset at each process
if(ierr /= 0) error stop 'MPI error'
entryOffset(:,worldrank) = sum(entryOffset(:,0:worldrank-1),2)
do co = 1, size(ID,1)
do ce = 1, size(ID,2)
entryGlobal(co,ce) = entry(co,ce) -1 + entryOffset(ID(co,ce),worldrank)
enddo
enddo
#endif
myShape = int([size(phaseAt,1),writeSize(worldrank)], HSIZE_T)
myShape = int([size(ID,1),writeSize(worldrank)], HSIZE_T)
myOffset = int([0,sum(writeSize(0:worldrank-1))], HSIZE_T)
totalShape = int([size(phaseAt,1),sum(writeSize)], HSIZE_T)
totalShape = int([size(ID,1),sum(writeSize)], HSIZE_T)
!---------------------------------------------------------------------------------------------------
! expand phaseAt to consider IPs (is not stored per IP)
do i = 1, size(phaseAtMaterialpoint,2)
phaseAtMaterialpoint(:,i,:) = phaseAt
enddo
!---------------------------------------------------------------------------------------------------
! renumber member from my process to all processes
do i = 1, size(label)
where(phaseAtMaterialpoint == i) memberAtGlobal = memberAtLocal + sum(memberOffset(i,0:worldrank-1)) -1 ! convert to 0-based
enddo
!---------------------------------------------------------------------------------------------------
! compound type: name of phase section + position/index within results array
! compound type: label(ID) + entry
call h5tcopy_f(H5T_NATIVE_CHARACTER, dt_id, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
call h5tset_size_f(dt_id, int(len(label(1)),SIZE_T), hdferr)
@ -540,10 +536,10 @@ subroutine results_mapping_phase(phaseAt,memberAtLocal,label)
call h5dcreate_f(loc_id, 'phase', dtype_id, filespace_id, dset_id, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
call h5dwrite_f(dset_id, label_id, reshape(label(pack(phaseAtMaterialpoint,.true.)),myShape), &
call h5dwrite_f(dset_id, label_id, reshape(label(pack(ID,.true.)),myShape), &
myShape, hdferr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
if(hdferr < 0) error stop 'HDF5 error'
call h5dwrite_f(dset_id, entry_id, reshape(pack(memberAtGlobal,.true.),myShape), &
call h5dwrite_f(dset_id, entry_id, reshape(pack(entryGlobal,.true.),myShape), &
myShape, hdferr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
if(hdferr < 0) error stop 'HDF5 error'
@ -572,16 +568,15 @@ end subroutine results_mapping_phase
!--------------------------------------------------------------------------------------------------
!> @brief adds the unique mapping from spatial position and constituent ID to results
!--------------------------------------------------------------------------------------------------
subroutine results_mapping_homogenization(homogenizationAt,memberAtLocal,label)
subroutine results_mapping_homogenization(ID,entry,label)
integer, dimension(:), intent(in) :: homogenizationAt !< homogenization section at (element)
integer, dimension(:,:), intent(in) :: memberAtLocal !< homogenization member at (IP,element)
integer, dimension(:), intent(in) :: ID !< homogenization ID at (ce)
integer, dimension(:), intent(in) :: entry !< homogenization entry at (ce)
character(len=*), dimension(:), intent(in) :: label !< label of each homogenization section
integer, dimension(size(memberAtLocal,1),size(memberAtLocal,2)) :: &
homogenizationAtMaterialpoint, &
memberAtGlobal
integer, dimension(size(label),0:worldsize-1) :: memberOffset !< offset in member counting per process
integer, dimension(size(entry,1)) :: &
entryGlobal
integer, dimension(size(label),0:worldsize-1) :: entryOffset !< offset in entry counting per process
integer, dimension(0:worldsize-1) :: writeSize !< amount of data written per process
integer(HSIZE_T), dimension(1) :: &
myShape, & !< shape of the dataset (this process)
@ -600,52 +595,44 @@ subroutine results_mapping_homogenization(homogenizationAt,memberAtLocal,label)
dt_id
integer(SIZE_T) :: type_size_string, type_size_int
integer :: hdferr, ierr, i
integer :: hdferr, ierr, ce
!--------------------------------------------------------------------------------------------------
! prepare MPI communication (transparent for non-MPI runs)
writeSize = 0
writeSize(worldrank) = size(entry) ! total number of entries of this process
call h5pcreate_f(H5P_DATASET_XFER_F, plist_id, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
memberOffset = 0
do i=1, size(label)
memberOffset(i,worldrank) = count(homogenizationAt == i)*size(memberAtLocal,1) ! number of points/instance of this process
enddo
writeSize = 0
writeSize(worldrank) = size(memberAtLocal) ! total number of points by this process
#ifndef PETSc
entryGlobal = entry -1 ! 0-based
#else
!--------------------------------------------------------------------------------------------------
! MPI settings and communication
#ifdef PETSc
call h5pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
call MPI_allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) ! get output at each process
if(ierr /= 0) error stop 'MPI error'
call MPI_allreduce(MPI_IN_PLACE,memberOffset,size(memberOffset),MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)! get offset at each process
entryOffset = 0
do ce = 1, size(ID,1)
entryOffset(ID(ce),worldrank) = entryOffset(ID(ce),worldrank) +1
enddo
call MPI_allreduce(MPI_IN_PLACE,entryOffset,size(entryOffset),MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr) ! get offset at each process
if(ierr /= 0) error stop 'MPI error'
entryOffset(:,worldrank) = sum(entryOffset(:,0:worldrank-1),2)
do ce = 1, size(ID,1)
entryGlobal(ce) = entry(ce) -1 + entryOffset(ID(ce),worldrank)
enddo
#endif
myShape = int([writeSize(worldrank)], HSIZE_T)
myOffset = int([sum(writeSize(0:worldrank-1))], HSIZE_T)
totalShape = int([sum(writeSize)], HSIZE_T)
!---------------------------------------------------------------------------------------------------
! expand phaseAt to consider IPs (is not stored per IP)
do i = 1, size(homogenizationAtMaterialpoint,1)
homogenizationAtMaterialpoint(i,:) = homogenizationAt
enddo
!---------------------------------------------------------------------------------------------------
! renumber member from my process to all processes
do i = 1, size(label)
where(homogenizationAtMaterialpoint == i) memberAtGlobal = memberAtLocal + sum(memberOffset(i,0:worldrank-1)) - 1 ! convert to 0-based
enddo
!---------------------------------------------------------------------------------------------------
! compound type: name of phase section + position/index within results array
! compound type: label(ID) + entry
call h5tcopy_f(H5T_NATIVE_CHARACTER, dt_id, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
call h5tset_size_f(dt_id, int(len(label(1)),SIZE_T), hdferr)
@ -698,10 +685,10 @@ subroutine results_mapping_homogenization(homogenizationAt,memberAtLocal,label)
call h5dcreate_f(loc_id, 'homogenization', dtype_id, filespace_id, dset_id, hdferr)
if(hdferr < 0) error stop 'HDF5 error'
call h5dwrite_f(dset_id, label_id, reshape(label(pack(homogenizationAtMaterialpoint,.true.)),myShape), &
call h5dwrite_f(dset_id, label_id, reshape(label(pack(ID,.true.)),myShape), &
myShape, hdferr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
if(hdferr < 0) error stop 'HDF5 error'
call h5dwrite_f(dset_id, entry_id, reshape(pack(memberAtGlobal,.true.),myShape), &
call h5dwrite_f(dset_id, entry_id, reshape(pack(entryGlobal,.true.),myShape), &
myShape, hdferr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
if(hdferr < 0) error stop 'HDF5 error'
@ -733,19 +720,18 @@ end subroutine results_mapping_homogenization
!--------------------------------------------------------------------------------------------------
subroutine executionStamp(path,description,SIunit)
character(len=*), intent(in) :: path,description
character(len=*), intent(in), optional :: SIunit
if (HDF5_objectExists(resultsFile,path)) &
call HDF5_addAttribute(resultsFile,'description',description,path)
if (HDF5_objectExists(resultsFile,path) .and. present(SIunit)) &
call HDF5_addAttribute(resultsFile,'unit',SIunit,path)
if (HDF5_objectExists(resultsFile,path)) &
call HDF5_addAttribute(resultsFile,'creator','DAMASK '//DAMASKVERSION,path)
if (HDF5_objectExists(resultsFile,path)) &
call HDF5_addAttribute(resultsFile,'created',now(),path)
if (HDF5_objectExists(resultsFile,path)) &
call HDF5_addAttribute(resultsFile,'description',description,path)
if (HDF5_objectExists(resultsFile,path) .and. present(SIunit)) &
call HDF5_addAttribute(resultsFile,'unit',SIunit,path)
end subroutine executionStamp