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DAMASK_EICMD/src/crystal.f90

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Fixed issue with previous commit
2014-08-14 17:51:51 +05:30
!--------------------------------------------------------------------------------------------------
!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
consistent naming with Python module
2023-07-15 23:58:57 +05:30
!> @brief Contains crystal definitions including Schmid matrices for slip, twin, trans,
! and cleavage as well as interaction among the various systems.
Fixed issue with previous commit
2014-08-14 17:51:51 +05:30
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
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module crystal
don't clutter the code with useless stuff we only need to be more strict about prefixing functions/subroutines/variables to see in which module they reside
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use prec
Resolve "function to handle default of optional arguments"
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use misc
don't clutter the code with useless stuff we only need to be more strict about prefixing functions/subroutines/variables to see in which module they reside
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use IO
use config
use math
getting rid of conversions with unclear behavior
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use rotations
[skip sc] enforce interfaces (quick fix: declare as external)
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implicit none(type,external)
to transpose already when constructing the interaction matrix
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private
clearer structure
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Fixed issue with previous commit
2014-08-14 17:51:51 +05:30
!--------------------------------------------------------------------------------------------------
Update crystal structure name
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! cF: face centered cubic (fcc)
compiler can do the counting
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integer, dimension(*), parameter :: &
Update crystal structure name
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CF_NSLIPSYSTEM = [12, 6] !< # of slip systems per family for cF
clearer structure
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compiler can do the counting
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integer, dimension(*), parameter :: &
Update crystal structure name
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CF_NTWINSYSTEM = [12] !< # of twin systems per family for cF
clearer structure
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compiler can do the counting
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integer, dimension(*), parameter :: &
Update crystal structure name
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CF_NTRANSSYSTEM = [12] !< # of transformation systems per family for cF
clearer structure
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compiler can do the counting
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integer, dimension(*), parameter :: &
Update crystal structure name
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CF_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for cF
clearer structure
2020-02-25 22:02:49 +05:30
don't clutter the code with useless stuff we only need to be more strict about prefixing functions/subroutines/variables to see in which module they reside
2019-05-17 02:26:48 +05:30
integer, parameter :: &
Update crystal structure name
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CF_NSLIP = sum(CF_NSLIPSYSTEM), & !< total # of slip systems for cF
CF_NTWIN = sum(CF_NTWINSYSTEM), & !< total # of twin systems for cF
CF_NTRANS = sum(CF_NTRANSSYSTEM), & !< total # of transformation systems for cF
CF_NCLEAVAGE = sum(CF_NCLEAVAGESYSTEM) !< total # of cleavage systems for cF
PGI does not allow sum in init for parameter
2020-01-04 05:34:20 +05:30
parameters should be spelled in capitals
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real(pREAL), dimension(3+3,CF_NSLIP), parameter :: &
Update crystal structure name
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CF_SYSTEMSLIP = reshape(real([&
removed confusing Schmid-Boas in favor of cleaner Thompson tetrahedron notation
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! <110>{111} systems (Thompson tetrahedron labeling according to Fig. 3 of 10.1016/S1572-4859(05)80003-8)
Corrected labeling of {111} planes
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0, 1,-1, 1, 1, 1, & ! AC(d)
-1, 0, 1, 1, 1, 1, & ! CB(d)
1,-1, 0, 1, 1, 1, & ! BA(d)
0,-1,-1, -1,-1, 1, & ! BD(c)
1, 0, 1, -1,-1, 1, & ! DA(c)
-1, 1, 0, -1,-1, 1, & ! AB(c)
0,-1, 1, 1,-1,-1, & ! CA(b)
-1, 0,-1, 1,-1,-1, & ! AD(b)
1, 1, 0, 1,-1,-1, & ! DC(b)
0, 1, 1, -1, 1,-1, & ! DB(a)
1, 0,-1, -1, 1,-1, & ! BC(a)
-1,-1, 0, -1, 1,-1, & ! CD(a)
including documentation from damask.mpie.de
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! <110>{110}/non-octahedral systems
to transpose already when constructing the interaction matrix
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1, 1, 0, 1,-1, 0, &
1,-1, 0, 1, 1, 0, &
1, 0, 1, 1, 0,-1, &
1, 0,-1, 1, 0, 1, &
0, 1, 1, 0, 1,-1, &
0, 1,-1, 0, 1, 1 &
parameters should be spelled in capitals
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],pREAL),shape(CF_SYSTEMSLIP)) !< cF slip systems
clearer structure
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parameters should be spelled in capitals
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real(pREAL), dimension(3+3,CF_NTWIN), parameter :: &
Update crystal structure name
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CF_SYSTEMTWIN = reshape(real( [&
including documentation from damask.mpie.de
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! <112>{111} systems
to transpose already when constructing the interaction matrix
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-2, 1, 1, 1, 1, 1, &
1,-2, 1, 1, 1, 1, &
1, 1,-2, 1, 1, 1, &
2,-1, 1, -1,-1, 1, &
-1, 2, 1, -1,-1, 1, &
-1,-1,-2, -1,-1, 1, &
-2,-1,-1, 1,-1,-1, &
1, 2,-1, 1,-1,-1, &
1,-1, 2, 1,-1,-1, &
2, 1,-1, -1, 1,-1, &
-1,-2,-1, -1, 1,-1, &
-1, 1, 2, -1, 1,-1 &
parameters should be spelled in capitals
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],pREAL),shape(CF_SYSTEMTWIN)) !< cF twin systems
clearer structure
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Update crystal structure name
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integer, dimension(2,CF_NTWIN), parameter, public :: &
consistent naming with Python module
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crystal_CF_TWINNUCLEATIONSLIPPAIR = reshape( [&
to transpose already when constructing the interaction matrix
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2,3, &
1,3, &
1,2, &
5,6, &
4,6, &
4,5, &
8,9, &
7,9, &
7,8, &
11,12, &
10,12, &
10,11 &
consistent naming with Python module
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],shape(crystal_CF_TWINNUCLEATIONSLIPPAIR))
clearer structure
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parameters should be spelled in capitals
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real(pREAL), dimension(3+3,CF_NCLEAVAGE), parameter :: &
Update crystal structure name
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CF_SYSTEMCLEAVAGE = reshape(real([&
including documentation from damask.mpie.de
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! <001>{001} systems
to transpose already when constructing the interaction matrix
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0, 1, 0, 1, 0, 0, &
0, 0, 1, 0, 1, 0, &
cleavage systems should reflect lattice symmetry also {100} cleavage planes need investigation
2020-02-26 23:41:33 +05:30
1, 0, 0, 0, 0, 1 &
parameters should be spelled in capitals
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],pREAL),shape(CF_SYSTEMCLEAVAGE)) !< cF cleavage systems
clearer structure
2020-02-25 22:02:49 +05:30
Fixed issue with previous commit
2014-08-14 17:51:51 +05:30
!--------------------------------------------------------------------------------------------------
Update crystal structure name
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! cI: body centered cubic (bcc)
compiler can do the counting
2020-03-29 22:47:24 +05:30
integer, dimension(*), parameter :: &
Update crystal structure name
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CI_NSLIPSYSTEM = [12, 12, 24] !< # of slip systems per family for cI
clearer structure
2020-02-25 22:02:49 +05:30
compiler can do the counting
2020-03-29 22:47:24 +05:30
integer, dimension(*), parameter :: &
Update crystal structure name
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CI_NTWINSYSTEM = [12] !< # of twin systems per family for cI
clearer structure
2020-02-25 22:02:49 +05:30
compiler can do the counting
2020-03-29 22:47:24 +05:30
integer, dimension(*), parameter :: &
Update crystal structure name
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CI_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for cI
clearer structure
2020-02-25 22:02:49 +05:30
don't clutter the code with useless stuff we only need to be more strict about prefixing functions/subroutines/variables to see in which module they reside
2019-05-17 02:26:48 +05:30
integer, parameter :: &
Update crystal structure name
2022-02-21 14:30:00 +05:30
CI_NSLIP = sum(CI_NSLIPSYSTEM), & !< total # of slip systems for cI
CI_NTWIN = sum(CI_NTWINSYSTEM), & !< total # of twin systems for cI
CI_NCLEAVAGE = sum(CI_NCLEAVAGESYSTEM) !< total # of cleavage systems for cI
PGI does not allow sum in init for parameter
2020-01-04 05:34:20 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(3+3,CI_NSLIP), parameter :: &
Update crystal structure name
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CI_SYSTEMSLIP = reshape(real([&
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! <111>{110} systems
removed confusing Schmid-Boas in favor of cleaner Thompson tetrahedron notation
2023-06-21 20:51:44 +05:30
1,-1, 1, 0, 1, 1, &
-1,-1, 1, 0, 1, 1, &
1, 1, 1, 0,-1, 1, &
-1, 1, 1, 0,-1, 1, &
-1, 1, 1, 1, 0, 1, &
-1,-1, 1, 1, 0, 1, &
1, 1, 1, -1, 0, 1, &
1,-1, 1, -1, 0, 1, &
-1, 1, 1, 1, 1, 0, &
-1, 1,-1, 1, 1, 0, &
1, 1, 1, -1, 1, 0, &
1, 1,-1, -1, 1, 0, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! <111>{112} systems
removed confusing Schmid-Boas in favor of cleaner Thompson tetrahedron notation
2023-06-21 20:51:44 +05:30
-1, 1, 1, 2, 1, 1, &
1, 1, 1, -2, 1, 1, &
1, 1,-1, 2,-1, 1, &
1,-1, 1, 2, 1,-1, &
1,-1, 1, 1, 2, 1, &
1, 1,-1, -1, 2, 1, &
1, 1, 1, 1,-2, 1, &
-1, 1, 1, 1, 2,-1, &
1, 1,-1, 1, 1, 2, &
1,-1, 1, -1, 1, 2, &
-1, 1, 1, 1,-1, 2, &
1, 1, 1, 1, 1,-2, &
added {123} slips systems of bcc
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! Slip system <111>{123}
1, 1,-1, 1, 2, 3, &
1,-1, 1, -1, 2, 3, &
-1, 1, 1, 1,-2, 3, &
1, 1, 1, 1, 2,-3, &
1,-1, 1, 1, 3, 2, &
1, 1,-1, -1, 3, 2, &
1, 1, 1, 1,-3, 2, &
-1, 1, 1, 1, 3,-2, &
1, 1,-1, 2, 1, 3, &
1,-1, 1, -2, 1, 3, &
-1, 1, 1, 2,-1, 3, &
1, 1, 1, 2, 1,-3, &
1,-1, 1, 2, 3, 1, &
1, 1,-1, -2, 3, 1, &
1, 1, 1, 2,-3, 1, &
-1, 1, 1, 2, 3,-1, &
-1, 1, 1, 3, 1, 2, &
1, 1, 1, -3, 1, 2, &
1, 1,-1, 3,-1, 2, &
1,-1, 1, 3, 1,-2, &
-1, 1, 1, 3, 2, 1, &
1, 1, 1, -3, 2, 1, &
1, 1,-1, 3,-2, 1, &
1,-1, 1, 3, 2,-1 &
parameters should be spelled in capitals
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],pREAL),shape(CI_SYSTEMSLIP)) !< cI slip systems
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
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real(pREAL), dimension(3+3,CI_NTWIN), parameter :: &
Update crystal structure name
2022-02-21 14:30:00 +05:30
CI_SYSTEMTWIN = reshape(real([&
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! <111>{112} systems
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
-1, 1, 1, 2, 1, 1, &
1, 1, 1, -2, 1, 1, &
1, 1,-1, 2,-1, 1, &
1,-1, 1, 2, 1,-1, &
1,-1, 1, 1, 2, 1, &
1, 1,-1, -1, 2, 1, &
1, 1, 1, 1,-2, 1, &
-1, 1, 1, 1, 2,-1, &
1, 1,-1, 1, 1, 2, &
1,-1, 1, -1, 1, 2, &
-1, 1, 1, 1,-1, 2, &
1, 1, 1, 1, 1,-2 &
parameters should be spelled in capitals
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],pREAL),shape(CI_SYSTEMTWIN)) !< cI twin systems
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
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real(pREAL), dimension(3+3,CI_NCLEAVAGE), parameter :: &
Update crystal structure name
2022-02-21 14:30:00 +05:30
CI_SYSTEMCLEAVAGE = reshape(real([&
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! <001>{001} systems
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
0, 1, 0, 1, 0, 0, &
0, 0, 1, 0, 1, 0, &
cleavage systems should reflect lattice symmetry also {100} cleavage planes need investigation
2020-02-26 23:41:33 +05:30
1, 0, 0, 0, 0, 1 &
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
],pREAL),shape(CI_SYSTEMCLEAVAGE)) !< cI cleavage systems
clearer structure
2020-02-25 22:02:49 +05:30
Fixed issue with previous commit
2014-08-14 17:51:51 +05:30
!--------------------------------------------------------------------------------------------------
Update crystal structure name
2022-02-21 14:30:00 +05:30
! hP: hexagonal [close packed] (hex, hcp)
compiler can do the counting
2020-03-29 22:47:24 +05:30
integer, dimension(*), parameter :: &
Update crystal structure name
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HP_NSLIPSYSTEM = [3, 3, 6, 12, 6] !< # of slip systems per family for hP
clearer structure
2020-02-25 22:02:49 +05:30
compiler can do the counting
2020-03-29 22:47:24 +05:30
integer, dimension(*), parameter :: &
Update crystal structure name
2022-02-21 14:30:00 +05:30
HP_NTWINSYSTEM = [6, 6, 6, 6] !< # of slip systems per family for hP
clearer structure
2020-02-25 22:02:49 +05:30
don't clutter the code with useless stuff we only need to be more strict about prefixing functions/subroutines/variables to see in which module they reside
2019-05-17 02:26:48 +05:30
integer, parameter :: &
Update crystal structure name
2022-02-21 14:30:00 +05:30
HP_NSLIP = sum(HP_NSLIPSYSTEM), & !< total # of slip systems for hP
HP_NTWIN = sum(HP_NTWINSYSTEM) !< total # of twin systems for hP
PGI does not allow sum in init for parameter
2020-01-04 05:34:20 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(4+4,HP_NSLIP), parameter :: &
Update crystal structure name
2022-02-21 14:30:00 +05:30
HP_SYSTEMSLIP = reshape(real([&
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! <-1-1.0>{00.1}/basal systems (independent of c/a-ratio)
to transpose already when constructing the interaction matrix
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2, -1, -1, 0, 0, 0, 0, 1, &
-1, 2, -1, 0, 0, 0, 0, 1, &
-1, -1, 2, 0, 0, 0, 0, 1, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! <-1-1.0>{1-1.0}/prismatic systems (independent of c/a-ratio)
to transpose already when constructing the interaction matrix
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2, -1, -1, 0, 0, 1, -1, 0, &
-1, 2, -1, 0, -1, 0, 1, 0, &
-1, -1, 2, 0, 1, -1, 0, 0, &
simplify search for interaction parameters
2021-11-24 16:54:12 +05:30
! <-1-1.0>{-11.1}/1. order pyramidal <a> systems (direction independent of c/a-ratio)
more useful order
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-1, 2, -1, 0, 1, 0, -1, 1, &
-2, 1, 1, 0, 0, 1, -1, 1, &
-1, -1, 2, 0, -1, 1, 0, 1, &
1, -2, 1, 0, -1, 0, 1, 1, &
2, -1, -1, 0, 0, -1, 1, 1, &
1, 1, -2, 0, 1, -1, 0, 1, &
simplify search for interaction parameters
2021-11-24 16:54:12 +05:30
! <11.3>{-10.1}/1. order pyramidal <c+a> systems (direction independent of c/a-ratio)
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
-2, 1, 1, 3, 1, 0, -1, 1, &
more useful order
2019-10-07 21:34:29 +05:30
-1, -1, 2, 3, 1, 0, -1, 1, &
-1, -1, 2, 3, 0, 1, -1, 1, &
1, -2, 1, 3, 0, 1, -1, 1, &
1, -2, 1, 3, -1, 1, 0, 1, &
2, -1, -1, 3, -1, 1, 0, 1, &
2, -1, -1, 3, -1, 0, 1, 1, &
1, 1, -2, 3, -1, 0, 1, 1, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1, 1, -2, 3, 0, -1, 1, 1, &
more useful order
2019-10-07 21:34:29 +05:30
-1, 2, -1, 3, 0, -1, 1, 1, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
-1, 2, -1, 3, 1, -1, 0, 1, &
more useful order
2019-10-07 21:34:29 +05:30
-2, 1, 1, 3, 1, -1, 0, 1, &
simplify search for interaction parameters
2021-11-24 16:54:12 +05:30
! <11.3>{-1-1.2}/2. order pyramidal <c+a> systems
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
-1, -1, 2, 3, 1, 1, -2, 2, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1, -2, 1, 3, -1, 2, -1, 2, &
more useful order
2019-10-07 21:34:29 +05:30
2, -1, -1, 3, -2, 1, 1, 2, &
1, 1, -2, 3, -1, -1, 2, 2, &
-1, 2, -1, 3, 1, -2, 1, 2, &
-2, 1, 1, 3, 2, -1, -1, 2 &
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
],pREAL),shape(HP_SYSTEMSLIP)) !< hP slip systems, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(4+4,HP_NTWIN), parameter :: &
Update crystal structure name
2022-02-21 14:30:00 +05:30
HP_SYSTEMTWIN = reshape(real([&
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! <-10.1>{10.2} systems, shear = (3-(c/a)^2)/(sqrt(3) c/a)
! tension in Co, Mg, Zr, Ti, and Be; compression in Cd and Zn
-1, 0, 1, 1, 1, 0, -1, 2, & !
more useful order
2019-10-07 21:34:29 +05:30
0, -1, 1, 1, 0, 1, -1, 2, &
1, -1, 0, 1, -1, 1, 0, 2, &
1, 0, -1, 1, -1, 0, 1, 2, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
0, 1, -1, 1, 0, -1, 1, 2, &
-1, 1, 0, 1, 1, -1, 0, 2, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! <11.6>{-1-1.1} systems, shear = 1/(c/a)
! tension in Co, Re, and Zr
-1, -1, 2, 6, 1, 1, -2, 1, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1, -2, 1, 6, -1, 2, -1, 1, &
more useful order
2019-10-07 21:34:29 +05:30
2, -1, -1, 6, -2, 1, 1, 1, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1, 1, -2, 6, -1, -1, 2, 1, &
more useful order
2019-10-07 21:34:29 +05:30
-1, 2, -1, 6, 1, -2, 1, 1, &
-2, 1, 1, 6, 2, -1, -1, 1, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! <10.-2>{10.1} systems, shear = (4(c/a)^2-9)/(4 sqrt(3) c/a)
! compression in Mg
1, 0, -1, -2, 1, 0, -1, 1, &
more useful order
2019-10-07 21:34:29 +05:30
0, 1, -1, -2, 0, 1, -1, 1, &
-1, 1, 0, -2, -1, 1, 0, 1, &
-1, 0, 1, -2, -1, 0, 1, 1, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
0, -1, 1, -2, 0, -1, 1, 1, &
1, -1, 0, -2, 1, -1, 0, 1, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! <11.-3>{11.2} systems, shear = 2((c/a)^2-2)/(3 c/a)
! compression in Ti and Zr
1, 1, -2, -3, 1, 1, -2, 2, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
-1, 2, -1, -3, -1, 2, -1, 2, &
-2, 1, 1, -3, -2, 1, 1, 2, &
more useful order
2019-10-07 21:34:29 +05:30
-1, -1, 2, -3, -1, -1, 2, 2, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1, -2, 1, -3, 1, -2, 1, 2, &
more useful order
2019-10-07 21:34:29 +05:30
2, -1, -1, -3, 2, -1, -1, 2 &
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
],pREAL),shape(HP_SYSTEMTWIN)) !< hP twin systems, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
clearer structure
2020-02-25 22:02:49 +05:30
added lattice for (bct) beta- Sn.
2015-06-27 20:25:30 +05:30
!--------------------------------------------------------------------------------------------------
Update crystal structure name
2022-02-21 14:30:00 +05:30
! tI: body centered tetragonal (bct)
compiler can do the counting
2020-03-29 22:47:24 +05:30
integer, dimension(*), parameter :: &
Update crystal structure name
2022-02-21 14:30:00 +05:30
TI_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ] !< # of slip systems per family for tI
clearer structure
2020-02-25 22:02:49 +05:30
don't clutter the code with useless stuff we only need to be more strict about prefixing functions/subroutines/variables to see in which module they reside
2019-05-17 02:26:48 +05:30
integer, parameter :: &
Update crystal structure name
2022-02-21 14:30:00 +05:30
TI_NSLIP = sum(TI_NSLIPSYSTEM) !< total # of slip systems for tI
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
parameters should be spelled in capitals
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real(pREAL), dimension(3+3,TI_NSLIP), parameter :: &
Update crystal structure name
2022-02-21 14:30:00 +05:30
TI_SYSTEMSLIP = reshape(real([&
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! {100)<001] systems
to transpose already when constructing the interaction matrix
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0, 0, 1, 1, 0, 0, &
0, 0, 1, 0, 1, 0, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! {110)<001] systems
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
0, 0, 1, 1, 1, 0, &
0, 0, 1, -1, 1, 0, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! {100)<010] systems
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
0, 1, 0, 1, 0, 0, &
1, 0, 0, 0, 1, 0, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! {110)<1-11]/2 systems
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1,-1, 1, 1, 1, 0, &
1,-1,-1, 1, 1, 0, &
-1,-1,-1, -1, 1, 0, &
-1,-1, 1, -1, 1, 0, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! {110)<1-10] systems
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1, -1, 0, 1, 1, 0, &
1, 1, 0, 1,-1, 0, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! {100)<011] systems
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
0, 1, 1, 1, 0, 0, &
0,-1, 1, 1, 0, 0, &
-1, 0, 1, 0, 1, 0, &
1, 0, 1, 0, 1, 0, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! {001)<010] systems
to transpose already when constructing the interaction matrix
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0, 1, 0, 0, 0, 1, &
1, 0, 0, 0, 0, 1, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! {001)<110] systems
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1, 1, 0, 0, 0, 1, &
-1, 1, 0, 0, 0, 1, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! {011)<01-1] systems
to transpose already when constructing the interaction matrix
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0, 1,-1, 0, 1, 1, &
0,-1,-1, 0,-1, 1, &
-1, 0,-1, -1, 0, 1, &
1, 0,-1, 1, 0, 1, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! {011)<1-11]/2 systems
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1,-1, 1, 0, 1, 1, &
1, 1,-1, 0, 1, 1, &
1, 1, 1, 0, 1,-1, &
-1, 1, 1, 0, 1,-1, &
1,-1,-1, 1, 0, 1, &
-1,-1, 1, 1, 0, 1, &
1, 1, 1, 1, 0,-1, &
1,-1, 1, 1, 0,-1, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! {011)<100] systems
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1, 0, 0, 0, 1, 1, &
1, 0, 0, 0, 1,-1, &
0, 1, 0, 1, 0, 1, &
0, 1, 0, 1, 0,-1, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! {211)<01-1] systems
to transpose already when constructing the interaction matrix
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0, 1,-1, 2, 1, 1, &
0,-1,-1, 2,-1, 1, &
1, 0,-1, 1, 2, 1, &
-1, 0,-1, -1, 2, 1, &
0, 1,-1, -2, 1, 1, &
0,-1,-1, -2,-1, 1, &
-1, 0,-1, -1,-2, 1, &
1, 0,-1, 1,-2, 1, &
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
! {211)<-111]/2 systems
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
-1, 1, 1, 2, 1, 1, &
-1,-1, 1, 2,-1, 1, &
1,-1, 1, 1, 2, 1, &
-1,-1, 1, -1, 2, 1, &
1, 1, 1, -2, 1, 1, &
1,-1, 1, -2,-1, 1, &
-1, 1, 1, -1,-2, 1, &
1, 1, 1, 1,-2, 1 &
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
],pREAL),shape(TI_SYSTEMSLIP)) !< tI slip systems for c/a = 0.5456 (Sn), sorted by Bieler 2009 (https://doi.org/10.1007/s11664-009-0909-x)
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
interface crystal_forestProjection_edge
to transpose already when constructing the interaction matrix
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module procedure slipProjection_transverse
consistent naming with Python module
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end interface crystal_forestProjection_edge
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
interface crystal_forestProjection_screw
to transpose already when constructing the interaction matrix
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module procedure slipProjection_direction
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end interface crystal_forestProjection_screw
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
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public :: &
consistent naming with Python module
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crystal_init, &
crystal_isotropic_nu, &
crystal_isotropic_mu, &
crystal_symmetrize_33, &
crystal_symmetrize_C66, &
crystal_SchmidMatrix_slip, &
crystal_SchmidMatrix_twin, &
crystal_SchmidMatrix_trans, &
crystal_SchmidMatrix_cleavage, &
crystal_nonSchmidMatrix, &
crystal_interaction_SlipBySlip, &
crystal_interaction_TwinByTwin, &
crystal_interaction_TransByTrans, &
crystal_interaction_SlipByTwin, &
crystal_interaction_SlipByTrans, &
crystal_interaction_TwinBySlip, &
crystal_characteristicShear_Twin, &
crystal_C66_twin, &
crystal_C66_trans, &
crystal_forestProjection_edge, &
crystal_forestProjection_screw, &
crystal_slip_normal, &
crystal_slip_direction, &
crystal_slip_transverse, &
crystal_labels_slip, &
crystal_labels_twin
clearer structure
2020-02-25 22:02:49 +05:30
removed unused function were based on/used for deprecated orientation handling
2019-09-20 02:21:37 +05:30
contains
cleaning
2020-01-03 17:10:25 +05:30
Fixed issue with previous commit
2014-08-14 17:51:51 +05:30
!--------------------------------------------------------------------------------------------------
avoid failing tests stiffness matrices should have non-zero diagonal entries, for this situation the implemented functionality works as expected
2023-01-10 04:08:51 +05:30
!> @brief Run self test.
Fixed issue with previous commit
2014-08-14 17:51:51 +05:30
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
subroutine crystal_init()
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
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print'(/,1x,a)', '<<<+- crystal init -+>>>'; flush(IO_STDOUT)
clearer structure
2020-02-25 22:02:49 +05:30
avoid failing tests stiffness matrices should have non-zero diagonal entries, for this situation the implemented functionality works as expected
2023-01-10 04:08:51 +05:30
call selfTest()
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end subroutine crystal_init
clearer structure
2020-02-25 22:02:49 +05:30
WIP: Calculation of elasticity matrices for twin and trans
2018-10-06 14:12:25 +05:30
!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
2018-12-12 04:59:19 +05:30
!> @brief Characteristic shear for twinning
WIP: Calculation of elasticity matrices for twin and trans
2018-10-06 14:12:25 +05:30
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
function crystal_characteristicShear_Twin(Ntwin,lattice,CoverA) result(characteristicShear)
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
avoid fixed length character arrays
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character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), intent(in) :: cOverA !< c/a ratio
real(pREAL), dimension(sum(Ntwin)) :: characteristicShear
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer :: &
a, & !< index of active system
polishing/unifying names
2019-10-10 15:56:45 +05:30
p, & !< index in potential system list
f, & !< index of my family
s !< index of my system in current family
clearer structure
2020-02-25 22:02:49 +05:30
Update crystal structure name
2022-02-21 14:30:00 +05:30
integer, dimension(HP_NTWIN), parameter :: &
HP_SHEARTWIN = reshape( [&
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1, & ! <-10.1>{10.2}
1, &
1, &
1, &
1, &
1, &
2, & ! <11.6>{-1-1.1}
2, &
2, &
2, &
2, &
2, &
3, & ! <10.-2>{10.1}
3, &
3, &
3, &
3, &
3, &
4, & ! <11.-3>{11.2}
4, &
4, &
4, &
4, &
4 &
Update crystal structure name
2022-02-21 14:30:00 +05:30
],[HP_NTWIN]) !< indicator to formulas below
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
a = 0
polishing/unifying names
2019-10-10 15:56:45 +05:30
myFamilies: do f = 1,size(Ntwin,1)
mySystems: do s = 1,Ntwin(f)
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
a = a + 1
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
select case(lattice)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF','cI')
parameters should be spelled in capitals
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characteristicShear(a) = 0.5_pREAL*sqrt(2.0_pREAL)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
parameters should be spelled in capitals
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if (cOverA < 1.0_pREAL .or. cOverA > 2.0_pREAL) &
consistent naming with Python module
2023-07-15 23:58:57 +05:30
call IO_error(131,ext_msg='crystal_characteristicShear_Twin')
Update crystal structure name
2022-02-21 14:30:00 +05:30
p = sum(HP_NTWINSYSTEM(1:f-1))+s
select case(HP_SHEARTWIN(p)) ! from Christian & Mahajan 1995 p.29
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case (1) ! <-10.1>{10.2}
parameters should be spelled in capitals
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characteristicShear(a) = (3.0_pREAL-cOverA**2)/sqrt(3.0_pREAL)/CoverA
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case (2) ! <11.6>{-1-1.1}
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
characteristicShear(a) = 1.0_pREAL/cOverA
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case (3) ! <10.-2>{10.1}
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
characteristicShear(a) = (4.0_pREAL*cOverA**2-9.0_pREAL)/sqrt(48.0_pREAL)/cOverA
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case (4) ! <11.-3>{11.2}
parameters should be spelled in capitals
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characteristicShear(a) = 2.0_pREAL*(cOverA**2-2.0_pREAL)/3.0_pREAL/cOverA
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
end select
case default
consistent naming with Python module
2023-07-15 23:58:57 +05:30
call IO_error(137,ext_msg='crystal_characteristicShear_Twin: '//trim(lattice))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
end select
consistent variants including space
2022-06-09 02:36:01 +05:30
end do mySystems
end do myFamilies
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_characteristicShear_Twin
clearer structure
2020-02-25 22:02:49 +05:30
WIP: Calculation of elasticity matrices for twin and trans
2018-10-06 14:12:25 +05:30
!--------------------------------------------------------------------------------------------------
Merge remote-tracking branch 'origin/development' into rotate-Voigt
2021-11-28 00:25:02 +05:30
!> @brief Rotated elasticity matrices for twinning in 6x6-matrix notation
WIP: Calculation of elasticity matrices for twin and trans
2018-10-06 14:12:25 +05:30
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
function crystal_C66_twin(Ntwin,C66,lattice,CoverA)
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
avoid fixed length character arrays
2022-11-30 18:03:04 +05:30
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(6,6), intent(in) :: C66 !< unrotated parent stiffness matrix
real(pREAL), intent(in) :: cOverA !< c/a ratio
consistent naming with Python module
2023-07-15 23:58:57 +05:30
real(pREAL), dimension(6,6,sum(Ntwin)) :: crystal_C66_twin
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(3,3,sum(Ntwin)):: coordinateSystem
following naming convention
2022-01-29 20:00:59 +05:30
type(tRotation) :: R
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer :: i
clearer structure
2020-02-25 22:02:49 +05:30
explicit conversions
2021-11-18 22:14:06 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
select case(lattice)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
Update crystal structure name
2022-02-21 14:30:00 +05:30
coordinateSystem = buildCoordinateSystem(Ntwin,CF_NSLIPSYSTEM,CF_SYSTEMTWIN,&
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
lattice,0.0_pREAL)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
Update crystal structure name
2022-02-21 14:30:00 +05:30
coordinateSystem = buildCoordinateSystem(Ntwin,CI_NSLIPSYSTEM,CI_SYSTEMTWIN,&
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
lattice,0.0_pREAL)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
Update crystal structure name
2022-02-21 14:30:00 +05:30
coordinateSystem = buildCoordinateSystem(Ntwin,HP_NSLIPSYSTEM,HP_SYSTEMTWIN,&
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
lattice,cOverA)
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case default
consistent naming with Python module
2023-07-15 23:58:57 +05:30
call IO_error(137,ext_msg='crystal_C66_twin: '//trim(lattice))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
end select
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
do i = 1, sum(Ntwin)
same names as in python
2019-09-21 05:48:09 +05:30
call R%fromAxisAngle([coordinateSystem(1:3,2,i),PI],P=1) ! ToDo: Why always 180 deg?
consistent naming with Python module
2023-07-15 23:58:57 +05:30
crystal_C66_twin(1:6,1:6,i) = R%rotStiffness(C66)
consistent variants including space
2022-06-09 02:36:01 +05:30
end do
getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_C66_twin
clearer structure
2020-02-25 22:02:49 +05:30
WIP: Calculation of elasticity matrices for twin and trans
2018-10-06 14:12:25 +05:30
!--------------------------------------------------------------------------------------------------
Merge remote-tracking branch 'origin/development' into rotate-Voigt
2021-11-28 00:25:02 +05:30
!> @brief Rotated elasticity matrices for transformation in 6x6-matrix notation
WIP: Calculation of elasticity matrices for twin and trans
2018-10-06 14:12:25 +05:30
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
function crystal_C66_trans(Ntrans,C_parent66,crystal_target, &
Update crystal structure name
2022-02-21 14:30:00 +05:30
cOverA_trans,a_cF,a_cI)
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
consistent naming with Python module
2023-07-15 23:58:57 +05:30
character(len=*), intent(in) :: crystal_target !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(6,6), intent(in) :: C_parent66
real(pREAL), optional, intent(in) :: cOverA_trans, a_cF, a_cI
consistent naming with Python module
2023-07-15 23:58:57 +05:30
real(pREAL), dimension(6,6,sum(Ntrans)) :: crystal_C66_trans
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(6,6) :: C_bar66, C_target_unrotated66
real(pREAL), dimension(3,3,sum(Ntrans)) :: Q,S
following naming convention
2022-01-29 20:00:59 +05:30
type(tRotation) :: R
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer :: i
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
!--------------------------------------------------------------------------------------------------
! elasticity matrix of the target phase in cube orientation
consistent naming with Python module
2023-07-15 23:58:57 +05:30
if (crystal_target == 'hP' .and. present(cOverA_trans)) then
commented
2021-11-20 16:46:32 +05:30
! https://doi.org/10.1063/1.1663858 eq. (16), eq. (18), eq. (19)
! https://doi.org/10.1016/j.actamat.2016.07.032 eq. (47), eq. (48)
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
if (cOverA_trans < 1.0_pREAL .or. cOverA_trans > 2.0_pREAL) &
consistent naming with Python module
2023-07-15 23:58:57 +05:30
call IO_error(131,ext_msg='crystal_C66_trans: '//trim(crystal_target))
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
C_bar66(1,1) = (C_parent66(1,1) + C_parent66(1,2) + 2.0_pREAL*C_parent66(4,4))/2.0_pREAL
C_bar66(1,2) = (C_parent66(1,1) + 5.0_pREAL*C_parent66(1,2) - 2.0_pREAL*C_parent66(4,4))/6.0_pREAL
C_bar66(3,3) = (C_parent66(1,1) + 2.0_pREAL*C_parent66(1,2) + 4.0_pREAL*C_parent66(4,4))/3.0_pREAL
C_bar66(1,3) = (C_parent66(1,1) + 2.0_pREAL*C_parent66(1,2) - 2.0_pREAL*C_parent66(4,4))/3.0_pREAL
C_bar66(4,4) = (C_parent66(1,1) - C_parent66(1,2) + C_parent66(4,4))/3.0_pREAL
C_bar66(1,4) = (C_parent66(1,1) - C_parent66(1,2) - 2.0_pREAL*C_parent66(4,4)) /(3.0_pREAL*sqrt(2.0_pREAL))
C_target_unrotated66 = 0.0_pREAL
integer exponents: faster and shorter
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C_target_unrotated66(1,1) = C_bar66(1,1) - C_bar66(1,4)**2/C_bar66(4,4)
C_target_unrotated66(1,2) = C_bar66(1,2) + C_bar66(1,4)**2/C_bar66(4,4)
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
C_target_unrotated66(1,3) = C_bar66(1,3)
C_target_unrotated66(3,3) = C_bar66(3,3)
parameters should be spelled in capitals
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C_target_unrotated66(4,4) = C_bar66(4,4) - C_bar66(1,4)**2/(0.5_pREAL*(C_bar66(1,1) - C_bar66(1,2)))
consistent naming with Python module
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C_target_unrotated66 = crystal_symmetrize_C66(C_target_unrotated66,'hP')
elseif (crystal_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then
parameters should be spelled in capitals
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if (a_cI <= 0.0_pREAL .or. a_cF <= 0.0_pREAL) &
consistent naming with Python module
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call IO_error(134,ext_msg='crystal_C66_trans: '//trim(crystal_target))
to transpose already when constructing the interaction matrix
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C_target_unrotated66 = C_parent66
else
consistent naming with Python module
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call IO_error(137,ext_msg='crystal_C66_trans : '//trim(crystal_target))
consistent variants including space
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end if
clearer structure
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using Voigt notation instead of proprietary scaled 6x6 notation Note: This results in a change of behavior for the transformation systems of dislotwin. I assume that this fixes a bug, but still need to confirm where the equations in lattice_C66_trans come from
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do i = 1,6
to transpose already when constructing the interaction matrix
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if (abs(C_target_unrotated66(i,i))<tol_math_check) &
more flexible reporting
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call IO_error(135,'matrix diagonal in transformation',label1='entry',ID1=i)
consistent variants including space
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end do
clearer structure
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Update crystal structure name
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call buildTransformationSystem(Q,S,Ntrans,cOverA_trans,a_cF,a_cI)
clearer structure
2020-02-25 22:02:49 +05:30
using Voigt notation instead of proprietary scaled 6x6 notation Note: This results in a change of behavior for the transformation systems of dislotwin. I assume that this fixes a bug, but still need to confirm where the equations in lattice_C66_trans come from
2021-11-19 11:59:40 +05:30
do i = 1,sum(Ntrans)
same names as in python
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call R%fromMatrix(Q(1:3,1:3,i))
consistent naming with Python module
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crystal_C66_trans(1:6,1:6,i) = R%rotStiffness(C_target_unrotated66)
consistent variants including space
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end do
getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
consistent naming with Python module
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end function crystal_C66_trans
clearer structure
2020-02-25 22:02:49 +05:30
WIP: Calculation of elasticity matrices for twin and trans
2018-10-06 14:12:25 +05:30
!--------------------------------------------------------------------------------------------------
Update crystal structure name
2022-02-21 14:30:00 +05:30
!> @brief Non-schmid projections for cI with up to 6 coefficients
credit where credit is due referencing DOI gives faster access to actual data
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! https://doi.org/10.1016/j.actamat.2012.03.053, eq. (17)
! https://doi.org/10.1016/j.actamat.2008.07.037, table 1
WIP: Calculation of elasticity matrices for twin and trans
2018-10-06 14:12:25 +05:30
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
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function crystal_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSchmidMatrix)
to transpose already when constructing the interaction matrix
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integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
parameters should be spelled in capitals
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real(pREAL), dimension(:), intent(in) :: nonSchmidCoefficients !< non-Schmid coefficients for projections
to transpose already when constructing the interaction matrix
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integer, intent(in) :: sense !< sense (-1,+1)
parameters should be spelled in capitals
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real(pREAL), dimension(1:3,1:3,sum(Nslip)) :: nonSchmidMatrix
clearer structure
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parameters should be spelled in capitals
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real(pREAL), dimension(1:3,1:3,sum(Nslip)) :: coordinateSystem !< coordinate system of slip system
real(pREAL), dimension(3) :: direction, normal, np
following naming convention
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type(tRotation) :: R
getting rid of conversions with unclear behavior
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integer :: i
clearer structure
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credit where credit is due referencing DOI gives faster access to actual data
2022-01-09 12:35:42 +05:30
consistent naming with Python module
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if (abs(sense) /= 1) error stop 'Sense in crystal_nonSchmidMatrix'
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
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coordinateSystem = buildCoordinateSystem(Nslip,CI_NSLIPSYSTEM,CI_SYSTEMSLIP,'cI',0.0_pREAL)
coordinateSystem(1:3,1,1:sum(Nslip)) = coordinateSystem(1:3,1,1:sum(Nslip))*real(sense,pREAL) ! convert unidirectional coordinate system
consistent naming with Python module
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nonSchmidMatrix = crystal_SchmidMatrix_slip(Nslip,'cI',0.0_pREAL) ! Schmid contribution
clearer structure
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to transpose already when constructing the interaction matrix
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do i = 1,sum(Nslip)
direction = coordinateSystem(1:3,1,i)
normal = coordinateSystem(1:3,2,i)
parameters should be spelled in capitals
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call R%fromAxisAngle([direction,60.0_pREAL],degrees=.true.,P=1)
same names as in python
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np = R%rotate(normal)
getting rid of conversions with unclear behavior
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to transpose already when constructing the interaction matrix
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if (size(nonSchmidCoefficients)>0) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
+ nonSchmidCoefficients(1) * math_outer(direction, np)
if (size(nonSchmidCoefficients)>1) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
+ nonSchmidCoefficients(2) * math_outer(math_cross(normal, direction), normal)
if (size(nonSchmidCoefficients)>2) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
+ nonSchmidCoefficients(3) * math_outer(math_cross(np, direction), np)
if (size(nonSchmidCoefficients)>3) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
+ nonSchmidCoefficients(4) * math_outer(normal, normal)
if (size(nonSchmidCoefficients)>4) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
+ nonSchmidCoefficients(5) * math_outer(math_cross(normal, direction), &
math_cross(normal, direction))
if (size(nonSchmidCoefficients)>5) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
+ nonSchmidCoefficients(6) * math_outer(direction, direction)
consistent variants including space
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end do
getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_nonSchmidMatrix
clearer structure
2020-02-25 22:02:49 +05:30
generic function and interfaces for slipSlip, twinTwin, transTrans
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!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
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!> @brief Slip-slip interaction matrix
credit where credit is due referencing DOI gives faster access to actual data
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!> @details only active slip systems are considered
Update crystal structure name
2022-02-21 14:30:00 +05:30
!> @details https://doi.org/10.1016/j.actamat.2016.12.040 (cF: Tab S4-1, cI: Tab S5-1)
!> @details https://doi.org/10.1016/j.ijplas.2014.06.010 (hP: Tab 3b)
generic function and interfaces for slipSlip, twinTwin, transTrans
2018-08-25 16:38:32 +05:30
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
function crystal_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(interactionMatrix)
don't clutter the code with useless stuff we only need to be more strict about prefixing functions/subroutines/variables to see in which module they reside
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to transpose already when constructing the interaction matrix
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integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
parameters should be spelled in capitals
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real(pREAL), dimension(:), intent(in) :: interactionValues !< values for slip-slip interaction
avoid fixed length character arrays
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character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), dimension(sum(Nslip),sum(Nslip)) :: interactionMatrix
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), allocatable :: NslipMax
integer, dimension(:,:), allocatable :: interactionTypes
clearer structure
2020-02-25 22:02:49 +05:30
credit where credit is due referencing DOI gives faster access to actual data
2022-01-09 12:35:42 +05:30
Update crystal structure name
2022-02-21 14:30:00 +05:30
integer, dimension(CF_NSLIP,CF_NSLIP), parameter :: &
CF_INTERACTIONSLIPSLIP = reshape( [&
adjusting to new interaction matrices
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1, 2, 2, 4, 7, 5, 3, 5, 5, 4, 6, 7, 10,11,10,11,12,13, & ! -----> acting (forest)
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
2, 1, 2, 7, 4, 5, 6, 4, 7, 5, 3, 5, 10,11,12,13,10,11, & ! |
2, 2, 1, 5, 5, 3, 6, 7, 4, 7, 6, 4, 12,13,10,11,10,11, & ! |
4, 7, 6, 1, 2, 2, 4, 6, 7, 3, 5, 5, 10,11,11,10,13,12, & ! v
adjusting to new interaction matrices
2021-05-09 14:31:21 +05:30
7, 4, 6, 2, 1, 2, 5, 3, 5, 6, 4, 7, 10,11,13,12,11,10, & ! reacting (primary)
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
5, 5, 3, 2, 2, 1, 7, 6, 4, 6, 7, 4, 12,13,11,10,11,10, &
3, 5, 5, 4, 6, 7, 1, 2, 2, 4, 7, 6, 11,10,11,10,12,13, &
6, 4, 7, 5, 3, 5, 2, 1, 2, 7, 4, 6, 11,10,13,12,10,11, &
6, 7, 4, 7, 6, 4, 2, 2, 1, 5, 5, 3, 13,12,11,10,10,11, &
4, 6, 7, 3, 5, 5, 4, 7, 6, 1, 2, 2, 11,10,10,11,13,12, &
5, 3, 5, 6, 4, 7, 7, 4, 6, 2, 1, 2, 11,10,12,13,11,10, &
7, 6, 4, 6, 7, 4, 5, 5, 3, 2, 2, 1, 13,12,10,11,11,10, &
10,10,12,10,10,12,11,11,13,11,11,13, 1, 8, 9, 9, 9, 9, &
11,11,13,11,11,13,10,10,12,10,10,12, 8, 1, 9, 9, 9, 9, &
10,12,10,11,13,11,11,13,11,10,12,10, 9, 9, 1, 8, 9, 9, &
11,13,11,10,12,10,10,12,10,11,13,11, 9, 9, 8, 1, 9, 9, &
12,10,10,13,11,11,12,10,10,13,11,11, 9, 9, 9, 9, 1, 8, &
13,11,11,12,10,10,13,11,11,12,10,10, 9, 9, 9, 9, 8, 1 &
Update crystal structure name
2022-02-21 14:30:00 +05:30
],shape(CF_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for cF / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040)
new interaction matrix for FCC, 1,2,3,4 are unchanged, 5 can now be 5 or 6, old 6-12 are add +1 and now are 7-13
2021-05-07 14:01:30 +05:30
!< 1: self interaction --> alpha 0
!< 2: coplanar interaction --> alpha copla
!< 3: collinear interaction --> alpha coli
!< 4: Hirth locks --> alpha 1
!< 5: glissile junctions I --> alpha 2
!< 6: glissile junctions II --> alpha 2*
!< 7: Lomer locks --> alpha 3
!< 8: crossing (similar to Hirth locks in <110>{111} for two {110} planes)
!< 9: similar to Lomer locks in <110>{111} for two {110} planes
!<10: similar to Lomer locks in <110>{111} btw one {110} and one {111} plane
!<11: similar to glissile junctions in <110>{111} btw one {110} and one {111} plane
!<12: crossing btw one {110} and one {111} plane
!<13: collinear btw one {110} and one {111} plane
clearer structure
2020-02-25 22:02:49 +05:30
Update crystal structure name
2022-02-21 14:30:00 +05:30
integer, dimension(CI_NSLIP,CI_NSLIP), parameter :: &
CI_INTERACTIONSLIPSLIP = reshape( [&
Merge remote-tracking branch 'origin/development' into Fortran-cleaning
2021-05-24 00:42:31 +05:30
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, &
Separating functionality lattice should become a module with static data and functions
2021-06-01 02:32:51 +05:30
Merge remote-tracking branch 'origin/development' into Fortran-cleaning
2021-05-24 00:42:31 +05:30
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 &
Update crystal structure name
2022-02-21 14:30:00 +05:30
],shape(CI_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for cI / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040)
new interaction matrix for bcc from Madec2017
2021-05-07 14:07:08 +05:30
!< 1: self interaction --> alpha 0
!< 2: collinear interaction --> alpha 1
!< 3: coplanar interaction --> alpha 2
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
!< 4-7: other coefficients
Merge remote-tracking branch 'origin/development' into Fortran-cleaning
2021-05-24 00:42:31 +05:30
!< 8: {110}-{112} collinear and perpendicular planes --> alpha 6
!< 9: {110}-{112} collinear --> alpha 7
including documentation from damask.mpie.de
2021-05-09 14:28:43 +05:30
!< 10-24: other coefficients
Merge remote-tracking branch 'origin/development' into Fortran-cleaning
2021-05-24 00:42:31 +05:30
!< 25: {110}-{123} collinear
!< 26: {112}-{123} collinear
!< 27: {123}-{123} collinear
added {123} slips systems of bcc
2021-05-20 20:34:47 +05:30
!< 28: other interaction
clearer structure
2020-02-25 22:02:49 +05:30
Update crystal structure name
2022-02-21 14:30:00 +05:30
integer, dimension(HP_NSLIP,HP_NSLIP), parameter :: &
HP_INTERACTIONSLIPSLIP = reshape( [&
2. order prismatic systems are not needed not clear for which material they have been introduced, according to T.R. Bieler and P. Eisenlohr they are typicall not active in any material of interest
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! basal prism 1. pyr<a> 1. pyr<c+a> 2. pyr<c+a>
polishing
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1, 2, 2, 3, 4, 4, 9,10, 9, 9,10, 9, 20,21,22,22,21,20,20,21,22,22,21,20, 47,47,48,47,47,48, & ! -----> acting (forest)
2, 1, 2, 4, 3, 4, 10, 9, 9,10, 9, 9, 22,22,21,20,20,21,22,22,21,20,20,21, 47,48,47,47,48,47, & ! | basal
2, 2, 1, 4, 4, 3, 9, 9,10, 9, 9,10, 21,20,20,21,22,22,21,20,20,21,22,22, 48,47,47,48,47,47, & ! |
! v
7, 8, 8, 5, 6, 6, 11,12,11,11,12,11, 23,24,25,25,24,23,23,24,25,25,24,23, 49,49,50,49,49,50, & ! reacting (primary)
8, 7, 8, 6, 5, 6, 12,11,11,12,11,11, 25,25,24,23,23,24,25,25,24,23,23,24, 49,50,49,49,50,49, & ! prism
8, 8, 7, 6, 6, 5, 11,11,12,11,11,12, 24,23,23,24,25,25,24,23,23,24,25,25, 50,49,49,50,49,49, &
18,19,18, 16,17,16, 13,14,14,15,14,14, 26,26,27,28,28,27,29,29,27,28,28,27, 51,52,51,51,52,51, &
19,18,18, 17,16,16, 14,13,14,14,15,14, 28,27,26,26,27,28,28,27,29,29,27,28, 51,51,52,51,51,52, &
18,18,19, 16,16,17, 14,14,13,14,14,15, 27,28,28,27,26,26,27,28,28,27,29,29, 52,51,51,52,51,51, &
18,19,18, 16,17,16, 15,14,14,13,14,14, 29,29,27,28,28,27,26,26,27,28,28,27, 51,52,51,51,52,51, & ! 1. pyr<a>
19,18,18, 17,16,16, 14,15,14,14,13,14, 28,27,29,29,27,28,28,27,26,26,27,28, 51,51,52,51,51,52, &
18,18,19, 16,16,17, 14,14,15,14,14,13, 27,28,28,27,29,29,27,28,28,27,26,26, 52,51,51,52,51,51, &
44,45,46, 41,42,43, 37,38,39,40,38,39, 30,31,32,32,32,33,34,35,32,32,32,36, 53,54,55,53,54,56, &
46,45,44, 43,42,41, 37,39,38,40,39,38, 31,30,36,32,32,32,35,34,33,32,32,32, 56,54,53,55,54,53, &
45,46,44, 42,43,41, 39,37,38,39,40,38, 32,36,30,31,32,32,32,33,34,35,32,32, 56,53,54,55,53,54, &
45,44,46, 42,41,43, 38,37,39,38,40,39, 32,32,31,30,36,32,32,32,35,34,33,32, 53,56,54,53,55,54, &
46,44,45, 43,41,42, 38,39,37,38,39,40, 32,32,32,36,30,31,32,32,32,33,34,35, 54,56,53,54,55,53, &
44,46,45, 41,43,42, 39,38,37,39,38,40, 33,32,32,32,31,30,36,32,32,32,35,34, 54,53,56,54,53,55, &
44,45,46, 41,42,43, 40,38,39,37,38,39, 34,35,32,32,32,36,30,31,32,32,32,33, 53,54,56,53,54,55, & ! 1. pyr<c+a>
46,45,44, 43,42,41, 40,39,38,37,39,38, 35,34,33,32,32,32,31,30,36,32,32,32, 55,54,53,56,54,53, &
45,46,44, 42,43,41, 39,40,38,39,37,38, 32,33,34,35,32,32,32,36,30,31,32,32, 55,53,54,56,53,54, &
45,44,46, 42,41,43, 38,40,39,38,37,39, 32,32,35,34,33,32,32,32,31,30,36,32, 53,55,54,53,56,54, &
46,44,45, 43,41,42, 38,39,40,38,39,37, 32,32,32,33,34,35,32,32,32,36,30,31, 54,55,53,54,56,53, &
44,46,45, 41,43,42, 39,38,40,39,38,37, 36,32,32,32,35,34,33,32,32,32,31,30, 54,53,55,54,53,56, &
68,68,69, 66,66,67, 64,64,65,64,65,65, 60,61,61,60,62,62,60,63,63,60,62,62, 57,58,58,59,58,58, &
68,69,68, 66,67,66, 65,64,64,65,64,64, 62,62,60,61,61,60,62,62,60,63,63,60, 58,57,58,58,59,58, &
69,68,68, 67,66,66, 64,65,64,64,65,64, 63,60,62,62,60,61,61,60,62,62,60,63, 58,58,57,58,58,59, &
68,68,69, 66,66,67, 64,64,65,64,64,65, 60,63,63,60,62,62,60,61,61,60,62,62, 59,58,58,57,58,58, & ! 2. pyr<c+a>
68,69,68, 66,67,66, 65,64,64,65,64,64, 62,62,60,63,63,60,62,62,60,61,61,60, 58,59,58,58,57,58, &
69,68,68, 67,66,66, 64,65,64,64,65,64, 61,60,62,62,60,63,63,60,62,62,60,61, 58,58,59,58,58,57 &
Update crystal structure name
2022-02-21 14:30:00 +05:30
],shape(HP_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for hP (onion peel naming scheme)
documentating more hex interactions
2022-01-13 21:12:05 +05:30
!< 10.1016/j.ijplas.2014.06.010 table 3
!< 10.1080/14786435.2012.699689 table 2 and 3
use same hex-hex interaction documentation as webpage
2022-01-13 21:53:09 +05:30
!< index & label & description
!< 1 & S1 & basal self-interaction
!< 2 & 1 & basal/basal coplanar
!< 3 & 3 & basal/prismatic collinear
!< 4 & 4 & basal/prismatic non-collinear
!< 5 & S2 & prismatic self-interaction
!< 6 & 2 & prismatic/prismatic
!< 7 & 5 & prismatic/basal collinear
!< 8 & 6 & prismatic/basal non-collinear
!< 9 & - & basal/pyramidal <a> non-collinear
!< 10 & - & basal/pyramidal <a> collinear
!< 11 & - & prismatic/pyramidal <a> non-collinear
!< 12 & - & prismatic/pyramidal <a> collinear
!< 13 & - & pyramidal <a> self-interaction
!< 14 & - & pyramidal <a> non-collinear
!< 15 & - & pyramidal <a> collinear
!< 16 & - & pyramidal <a>/prismatic non-collinear
!< 17 & - & pyramidal <a>/prismatic collinear
!< 18 & - & pyramidal <a>/basal non-collinear
!< 19 & - & pyramidal <a>/basal collinear
!< 20 & - & basal/1. order pyramidal <c+a> semi-collinear
!< 21 & - & basal/1. order pyramidal <c+a>
!< 22 & - & basal/1. order pyramidal <c+a>
!< 23 & - & prismatic/1. order pyramidal <c+a> semi-collinear
!< 24 & - & prismatic/1. order pyramidal <c+a>
!< 25 & - & prismatic/1. order pyramidal <c+a> semi-coplanar?
!< 26 & - & pyramidal <a>/1. order pyramidal <c+a> coplanar
!< 27 & - & pyramidal <a>/1. order pyramidal <c+a>
!< 28 & - & pyramidal <a>/1. order pyramidal <c+a> semi-collinear
!< 29 & - & pyramidal <a>/1. order pyramidal <c+a> semi-coplanar
!< 30 & - & 1. order pyramidal <c+a> self-interaction
!< 31 & - & 1. order pyramidal <c+a> coplanar
!< 32 & - & 1. order pyramidal <c+a>
!< 33 & - & 1. order pyramidal <c+a>
!< 34 & - & 1. order pyramidal <c+a> semi-coplanar
!< 35 & - & 1. order pyramidal <c+a> semi-coplanar
!< 36 & - & 1. order pyramidal <c+a> collinear
!< 37 & - & 1. order pyramidal <c+a>/pyramidal <a> coplanar
!< 38 & - & 1. order pyramidal <c+a>/pyramidal <a> semi-collinear
!< 39 & - & 1. order pyramidal <c+a>/pyramidal <a>
!< 40 & - & 1. order pyramidal <c+a>/pyramidal <a> semi-coplanar
!< 41 & - & 1. order pyramidal <c+a>/prismatic semi-collinear
!< 42 & - & 1. order pyramidal <c+a>/prismatic semi-coplanar
!< 43 & - & 1. order pyramidal <c+a>/prismatic
!< 44 & - & 1. order pyramidal <c+a>/basal semi-collinear
!< 45 & - & 1. order pyramidal <c+a>/basal
!< 46 & - & 1. order pyramidal <c+a>/basal
!< 47 & 8 & basal/2. order pyramidal <c+a> non-collinear
!< 48 & 7 & basal/2. order pyramidal <c+a> semi-collinear
!< 49 & 10 & prismatic/2. order pyramidal <c+a>
!< 50 & 9 & prismatic/2. order pyramidal <c+a> semi-collinear
!< 51 & - & pyramidal <a>/2. order pyramidal <c+a>
!< 52 & - & pyramidal <a>/2. order pyramidal <c+a> semi collinear
!< 53 & - & 1. order pyramidal <c+a>/2. order pyramidal <c+a>
!< 54 & - & 1. order pyramidal <c+a>/2. order pyramidal <c+a>
!< 55 & - & 1. order pyramidal <c+a>/2. order pyramidal <c+a>
!< 56 & - & 1. order pyramidal <c+a>/2. order pyramidal <c+a> collinear
!< 57 & S3 & 2. order pyramidal <c+a> self-interaction
!< 58 & 16 & 2. order pyramidal <c+a> non-collinear
!< 59 & 15 & 2. order pyramidal <c+a> semi-collinear
!< 60 & - & 2. order pyramidal <c+a>/1. order pyramidal <c+a>
!< 61 & - & 2. order pyramidal <c+a>/1. order pyramidal <c+a> collinear
!< 62 & - & 2. order pyramidal <c+a>/1. order pyramidal <c+a>
!< 63 & - & 2. order pyramidal <c+a>/1. order pyramidal <c+a>
!< 64 & - & 2. order pyramidal <c+a>/pyramidal <a> non-collinear
!< 65 & - & 2. order pyramidal <c+a>/pyramidal <a> semi-collinear
!< 66 & 14 & 2. order pyramidal <c+a>/prismatic non-collinear
!< 67 & 13 & 2. order pyramidal <c+a>/prismatic semi-collinear
!< 68 & 12 & 2. order pyramidal <c+a>/basal non-collinear
!< 69 & 11 & 2. order pyramidal <c+a>/basal semi-collinear
clearer structure
2020-02-25 22:02:49 +05:30
Update crystal structure name
2022-02-21 14:30:00 +05:30
integer, dimension(TI_NSLIP,TI_NSLIP), parameter :: &
TI_INTERACTIONSLIPSLIP = reshape( [&
Merge remote-tracking branch 'origin/development' into Fortran-cleaning
2021-05-24 00:42:31 +05:30
1, 2, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, & ! -----> acting
2, 1, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, & ! |
! |
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, &
110,110, 109,109, 108,108, 107,107,107,107, 106,106, 105,105,105,105, 104,104, 103,103, 102,102,102,102, 101,101,101,100,101,101,101,101, 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, 101,101,101,101,100,101,101,101, 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, 101,101,101,101,101,100,101,101, 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, &
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, 145,145,145,144,145,145,145,145, 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, 145,145,145,145,144,145,145,145, 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, 145,145,145,145,145,144,145,145, 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, &
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, 170,170,170,169,170,170,170,170, &
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, 170,170,170,170,169,170,170,170, &
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, 169,170,170,170,170,169,170,170, &
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, 169,170,170,170,170,170,169,170, &
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, 169,170,170,170,170,170,170,169 &
Update crystal structure name
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],shape(TI_INTERACTIONSLIPSLIP))
clearer structure
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following python we might want to rename the whole module from 'lattice' to 'crystal'
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select case(lattice)
using consistent names for Bravais lattice in Fortran and Python
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case('cF')
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interactionTypes = CF_INTERACTIONSLIPSLIP
NslipMax = CF_NSLIPSYSTEM
using consistent names for Bravais lattice in Fortran and Python
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case('cI')
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interactionTypes = CI_INTERACTIONSLIPSLIP
NslipMax = CI_NSLIPSYSTEM
using consistent names for Bravais lattice in Fortran and Python
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case('hP')
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interactionTypes = HP_INTERACTIONSLIPSLIP
NslipMax = HP_NSLIPSYSTEM
using consistent names for Bravais lattice in Fortran and Python
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case('tI')
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interactionTypes = TI_INTERACTIONSLIPSLIP
NslipMax = TI_NSLIPSYSTEM
to transpose already when constructing the interaction matrix
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case default
consistent naming with Python module
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call IO_error(137,ext_msg='crystal_interaction_SlipBySlip: '//trim(lattice))
to transpose already when constructing the interaction matrix
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end select
clearer structure
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to transpose already when constructing the interaction matrix
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interactionMatrix = buildInteraction(Nslip,Nslip,NslipMax,NslipMax,interactionValues,interactionTypes)
clearer structure
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consistent naming with Python module
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end function crystal_interaction_SlipBySlip
clearer structure
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generic function and interfaces for slipSlip, twinTwin, transTrans
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!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
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!> @brief Twin-twin interaction matrix
!> details only active twin systems are considered
generic function and interfaces for slipSlip, twinTwin, transTrans
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!--------------------------------------------------------------------------------------------------
consistent naming with Python module
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function crystal_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(interactionMatrix)
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
parameters should be spelled in capitals
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real(pREAL), dimension(:), intent(in) :: interactionValues !< values for twin-twin interaction
avoid fixed length character arrays
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character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), dimension(sum(Ntwin),sum(Ntwin)) :: interactionMatrix
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), allocatable :: NtwinMax
integer, dimension(:,:), allocatable :: interactionTypes
clearer structure
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Update crystal structure name
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integer, dimension(CF_NTWIN,CF_NTWIN), parameter :: &
CF_INTERACTIONTWINTWIN = reshape( [&
to transpose already when constructing the interaction matrix
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1,1,1,2,2,2,2,2,2,2,2,2, & ! -----> acting
1,1,1,2,2,2,2,2,2,2,2,2, & ! |
1,1,1,2,2,2,2,2,2,2,2,2, & ! |
2,2,2,1,1,1,2,2,2,2,2,2, & ! v
2,2,2,1,1,1,2,2,2,2,2,2, & ! reacting
2,2,2,1,1,1,2,2,2,2,2,2, &
2,2,2,2,2,2,1,1,1,2,2,2, &
2,2,2,2,2,2,1,1,1,2,2,2, &
2,2,2,2,2,2,1,1,1,2,2,2, &
2,2,2,2,2,2,2,2,2,1,1,1, &
2,2,2,2,2,2,2,2,2,1,1,1, &
2,2,2,2,2,2,2,2,2,1,1,1 &
Update crystal structure name
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],shape(CF_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for cF
clearer structure
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Update crystal structure name
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integer, dimension(CI_NTWIN,CI_NTWIN), parameter :: &
CI_INTERACTIONTWINTWIN = reshape( [&
to transpose already when constructing the interaction matrix
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1,3,3,3,3,3,3,2,3,3,2,3, & ! -----> acting
3,1,3,3,3,3,2,3,3,3,3,2, & ! |
3,3,1,3,3,2,3,3,2,3,3,3, & ! |
3,3,3,1,2,3,3,3,3,2,3,3, & ! v
3,3,3,2,1,3,3,3,3,2,3,3, & ! reacting
3,3,2,3,3,1,3,3,2,3,3,3, &
3,2,3,3,3,3,1,3,3,3,3,2, &
2,3,3,3,3,3,3,1,3,3,2,3, &
3,3,2,3,3,2,3,3,1,3,3,3, &
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 &
Update crystal structure name
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],shape(CI_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for cI
cleaned - only define variables that are needed - define variables where they are needed
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!< 1: self interaction
!< 2: collinear interaction
!< 3: other interaction
Update crystal structure name
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integer, dimension(HP_NTWIN,HP_NTWIN), parameter :: &
HP_INTERACTIONTWINTWIN = reshape( [&
simplify search for interaction parameters
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! <-10.1>{10.2} <11.6>{-1-1.1} <10.-2>{10.1} <11.-3>{11.2}
to transpose already when constructing the interaction matrix
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1, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! -----> acting
2, 1, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! |
2, 2, 1, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! |
simplify search for interaction parameters
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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 <-10.1>{10.2}
to transpose already when constructing the interaction matrix
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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, &
Merge remote-tracking branch 'origin/development' into Fortran-cleaning
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to transpose already when constructing the interaction matrix
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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, &
simplify search for interaction parameters
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6, 6, 6, 6, 6, 6, 5, 5, 5, 4, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, & ! <11.6>{-1-1.1}
to transpose already when constructing the interaction matrix
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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, &
Merge remote-tracking branch 'origin/development' into Fortran-cleaning
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to transpose already when constructing the interaction matrix
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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, &
simplify search for interaction parameters
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12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10, 9,10,10, 15,15,15,15,15,15, & ! <10.-2>{10.1}
to transpose already when constructing the interaction matrix
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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, &
Merge remote-tracking branch 'origin/development' into Fortran-cleaning
2021-05-24 00:42:31 +05:30
to transpose already when constructing the interaction matrix
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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, &
simplify search for interaction parameters
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20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,16,17,17, & ! <11.-3>{11.2}
to transpose already when constructing the interaction matrix
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20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,17,16,17, &
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,17,17,16 &
Update crystal structure name
2022-02-21 14:30:00 +05:30
],shape(HP_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for hP
clearer structure
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following python we might want to rename the whole module from 'lattice' to 'crystal'
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select case(lattice)
using consistent names for Bravais lattice in Fortran and Python
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case('cF')
Update crystal structure name
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interactionTypes = CF_INTERACTIONTWINTWIN
NtwinMax = CF_NTWINSYSTEM
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
Update crystal structure name
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interactionTypes = CI_INTERACTIONTWINTWIN
NtwinMax = CI_NTWINSYSTEM
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
Update crystal structure name
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interactionTypes = HP_INTERACTIONTWINTWIN
NtwinMax = HP_NTWINSYSTEM
to transpose already when constructing the interaction matrix
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case default
consistent naming with Python module
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call IO_error(137,ext_msg='crystal_interaction_TwinByTwin: '//trim(lattice))
to transpose already when constructing the interaction matrix
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end select
clearer structure
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to transpose already when constructing the interaction matrix
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interactionMatrix = buildInteraction(Ntwin,Ntwin,NtwinMax,NtwinMax,interactionValues,interactionTypes)
clearer structure
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consistent naming with Python module
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end function crystal_interaction_TwinByTwin
clearer structure
2020-02-25 22:02:49 +05:30
polishing/sorting
2018-12-11 05:09:50 +05:30
!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
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!> @brief Trans-trans interaction matrix
!> details only active trans systems are considered
polishing/sorting
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!--------------------------------------------------------------------------------------------------
consistent naming with Python module
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function crystal_interaction_TransByTrans(Ntrans,interactionValues,lattice) result(interactionMatrix)
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), intent(in) :: Ntrans !< number of active trans systems per family
parameters should be spelled in capitals
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real(pREAL), dimension(:), intent(in) :: interactionValues !< values for trans-trans interaction
avoid fixed length character arrays
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character(len=*), intent(in) :: lattice !<Bravais lattice (Pearson symbol) (parent crystal)
parameters should be spelled in capitals
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real(pREAL), dimension(sum(Ntrans),sum(Ntrans)) :: interactionMatrix
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), allocatable :: NtransMax
integer, dimension(:,:), allocatable :: interactionTypes
clearer structure
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Update crystal structure name
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integer, dimension(CF_NTRANS,CF_NTRANS), parameter :: &
CF_INTERACTIONTRANSTRANS = reshape( [&
to transpose already when constructing the interaction matrix
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1,1,1,2,2,2,2,2,2,2,2,2, & ! -----> acting
1,1,1,2,2,2,2,2,2,2,2,2, & ! |
1,1,1,2,2,2,2,2,2,2,2,2, & ! |
2,2,2,1,1,1,2,2,2,2,2,2, & ! v
2,2,2,1,1,1,2,2,2,2,2,2, & ! reacting
2,2,2,1,1,1,2,2,2,2,2,2, &
2,2,2,2,2,2,1,1,1,2,2,2, &
2,2,2,2,2,2,1,1,1,2,2,2, &
2,2,2,2,2,2,1,1,1,2,2,2, &
2,2,2,2,2,2,2,2,2,1,1,1, &
2,2,2,2,2,2,2,2,2,1,1,1, &
2,2,2,2,2,2,2,2,2,1,1,1 &
Update crystal structure name
2022-02-21 14:30:00 +05:30
],shape(CF_INTERACTIONTRANSTRANS)) !< Trans-trans interaction types for cF
clearer structure
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polish
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if (lattice == 'cF') then
Update crystal structure name
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interactionTypes = CF_INTERACTIONTRANSTRANS
NtransMax = CF_NTRANSSYSTEM
to transpose already when constructing the interaction matrix
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else
consistent naming with Python module
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call IO_error(137,ext_msg='crystal_interaction_TransByTrans: '//trim(lattice))
to transpose already when constructing the interaction matrix
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end if
clearer structure
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to transpose already when constructing the interaction matrix
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interactionMatrix = buildInteraction(Ntrans,Ntrans,NtransMax,NtransMax,interactionValues,interactionTypes)
clearer structure
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consistent naming with Python module
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end function crystal_interaction_TransByTrans
clearer structure
2020-02-25 22:02:49 +05:30
also building interactions for slip-twin and twin-slip
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!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
2018-12-12 04:59:19 +05:30
!> @brief Slip-twin interaction matrix
!> details only active slip and twin systems are considered
also building interactions for slip-twin and twin-slip
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!--------------------------------------------------------------------------------------------------
consistent naming with Python module
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function crystal_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) result(interactionMatrix)
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), intent(in) :: Nslip, & !< number of active slip systems per family
Ntwin !< number of active twin systems per family
parameters should be spelled in capitals
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real(pREAL), dimension(:), intent(in) :: interactionValues !< values for slip-twin interaction
avoid fixed length character arrays
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character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), dimension(sum(Nslip),sum(Ntwin)) :: interactionMatrix
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), allocatable :: NslipMax, &
NtwinMax
integer, dimension(:,:), allocatable :: interactionTypes
clearer structure
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Update crystal structure name
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integer, dimension(CF_NTWIN,CF_NSLIP), parameter :: &
CF_INTERACTIONSLIPTWIN = reshape( [&
to transpose already when constructing the interaction matrix
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1,1,1,3,3,3,2,2,2,3,3,3, & ! -----> twin (acting)
1,1,1,3,3,3,3,3,3,2,2,2, & ! |
1,1,1,2,2,2,3,3,3,3,3,3, & ! |
clearer structure
2020-02-25 22:02:49 +05:30
3,3,3,1,1,1,3,3,3,2,2,2, & ! v
to transpose already when constructing the interaction matrix
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3,3,3,1,1,1,2,2,2,3,3,3, & ! slip (reacting)
2,2,2,1,1,1,3,3,3,3,3,3, &
2,2,2,3,3,3,1,1,1,3,3,3, &
3,3,3,2,2,2,1,1,1,3,3,3, &
3,3,3,3,3,3,1,1,1,2,2,2, &
3,3,3,2,2,2,3,3,3,1,1,1, &
2,2,2,3,3,3,3,3,3,1,1,1, &
3,3,3,3,3,3,2,2,2,1,1,1, &
clearer structure
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to transpose already when constructing the interaction matrix
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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, &
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 &
Update crystal structure name
2022-02-21 14:30:00 +05:30
],shape(CF_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for cF
cleaned - only define variables that are needed - define variables where they are needed
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!< 1: coplanar interaction
!< 2: screw trace between slip system and twin habit plane (easy cross slip)
!< 3: other interaction
Update crystal structure name
2022-02-21 14:30:00 +05:30
integer, dimension(CI_NTWIN,CI_NSLIP), parameter :: &
CI_INTERACTIONSLIPTWIN = reshape( [&
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
3,3,3,2,2,3,3,3,3,2,3,3, & ! -----> twin (acting)
3,3,2,3,3,2,3,3,2,3,3,3, & ! |
3,2,3,3,3,3,2,3,3,3,3,2, & ! |
2,3,3,3,3,3,3,2,3,3,2,3, & ! v
2,3,3,3,3,3,3,2,3,3,2,3, & ! slip (reacting)
3,3,2,3,3,2,3,3,2,3,3,3, &
3,2,3,3,3,3,2,3,3,3,3,2, &
3,3,3,2,2,3,3,3,3,2,3,3, &
2,3,3,3,3,3,3,2,3,3,2,3, &
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, &
Merge remote-tracking branch 'origin/development' into Fortran-cleaning
2021-05-24 00:42:31 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
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, &
3,3,3,1,2,3,3,3,3,2,3,3, &
3,3,3,2,1,3,3,3,3,2,3,3, &
3,3,2,3,3,1,3,3,2,3,3,3, &
3,2,3,3,3,3,1,3,3,3,3,2, &
2,3,3,3,3,3,3,1,3,3,2,3, &
3,3,2,3,3,2,3,3,1,3,3,3, &
3,3,3,2,2,3,3,3,3,1,3,3, &
2,3,3,3,3,3,3,2,3,3,1,3, &
added {123} slips systems of bcc
2021-05-20 20:34:47 +05:30
3,2,3,3,3,3,2,3,3,3,3,1, &
Merge remote-tracking branch 'origin/development' into Fortran-cleaning
2021-05-24 00:42:31 +05:30
added {123} slips systems of bcc
2021-05-20 20:34:47 +05:30
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, &
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, &
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, &
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, &
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, &
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, &
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, &
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 &
Update crystal structure name
2022-02-21 14:30:00 +05:30
],shape(CI_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for cI
cleaned - only define variables that are needed - define variables where they are needed
2018-12-10 13:03:20 +05:30
!< 1: coplanar interaction
!< 2: screw trace between slip system and twin habit plane (easy cross slip)
!< 3: other interaction
added {123} slips systems of bcc
2021-05-20 20:34:47 +05:30
!< 4: other interaction with slip family {123}
Update crystal structure name
2022-02-21 14:30:00 +05:30
integer, dimension(HP_NTWIN,HP_NSLIP), parameter :: &
HP_INTERACTIONSLIPTWIN = reshape( [&
simplify search for interaction parameters
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! <-10.1>{10.2} <11.6>{-1-1.1} <10.-2>{10.1} <11.-3>{11.2}
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! ----> twin (acting)
simplify search for interaction parameters
2021-11-24 16:54:12 +05:30
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! | basal
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! |
Merge remote-tracking branch 'origin/development' into Fortran-cleaning
2021-05-24 00:42:31 +05:30
! v
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
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)
simplify search for interaction parameters
2021-11-24 16:54:12 +05:30
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! prism
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, &
Merge remote-tracking branch 'origin/development' into Fortran-cleaning
2021-05-24 00:42:31 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
2. order prismatic systems are not needed not clear for which material they have been introduced, according to T.R. Bieler and P. Eisenlohr they are typicall not active in any material of interest
2021-12-04 07:20:53 +05:30
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, & ! 1. pyr<a>
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
Merge remote-tracking branch 'origin/development' into Fortran-cleaning
2021-05-24 00:42:31 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
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, &
2. order prismatic systems are not needed not clear for which material they have been introduced, according to T.R. Bieler and P. Eisenlohr they are typicall not active in any material of interest
2021-12-04 07:20:53 +05:30
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, & ! 1. pyr<c+a>
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, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
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, &
Merge remote-tracking branch 'origin/development' into Fortran-cleaning
2021-05-24 00:42:31 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
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, &
2. order prismatic systems are not needed not clear for which material they have been introduced, according to T.R. Bieler and P. Eisenlohr they are typicall not active in any material of interest
2021-12-04 07:20:53 +05:30
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, & ! 2. pyr<c+a>
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
2. order prismatic systems are not needed not clear for which material they have been introduced, according to T.R. Bieler and P. Eisenlohr they are typicall not active in any material of interest
2021-12-04 07:20:53 +05:30
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20 &
Update crystal structure name
2022-02-21 14:30:00 +05:30
],shape(HP_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for hP
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
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select case(lattice)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
Update crystal structure name
2022-02-21 14:30:00 +05:30
interactionTypes = CF_INTERACTIONSLIPTWIN
NslipMax = CF_NSLIPSYSTEM
NtwinMax = CF_NTWINSYSTEM
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
Update crystal structure name
2022-02-21 14:30:00 +05:30
interactionTypes = CI_INTERACTIONSLIPTWIN
NslipMax = CI_NSLIPSYSTEM
NtwinMax = CI_NTWINSYSTEM
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
Update crystal structure name
2022-02-21 14:30:00 +05:30
interactionTypes = HP_INTERACTIONSLIPTWIN
NslipMax = HP_NSLIPSYSTEM
NtwinMax = HP_NTWINSYSTEM
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case default
consistent naming with Python module
2023-07-15 23:58:57 +05:30
call IO_error(137,ext_msg='crystal_interaction_SlipByTwin: '//trim(lattice))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
end select
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionMatrix = buildInteraction(Nslip,Ntwin,NslipMax,NtwinMax,interactionValues,interactionTypes)
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_interaction_SlipByTwin
clearer structure
2020-02-25 22:02:49 +05:30
polishing/sorting
2018-12-11 05:09:50 +05:30
!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
2018-12-12 04:59:19 +05:30
!> @brief Slip-trans interaction matrix
!> details only active slip and trans systems are considered
polishing/sorting
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!--------------------------------------------------------------------------------------------------
consistent naming with Python module
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function crystal_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice) result(interactionMatrix)
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), intent(in) :: Nslip, & !< number of active slip systems per family
Ntrans !< number of active trans systems per family
parameters should be spelled in capitals
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real(pREAL), dimension(:), intent(in) :: interactionValues !< values for slip-trans interaction
avoid fixed length character arrays
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character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) (parent crystal)
parameters should be spelled in capitals
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real(pREAL), dimension(sum(Nslip),sum(Ntrans)) :: interactionMatrix
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), allocatable :: NslipMax, &
NtransMax
integer, dimension(:,:), allocatable :: interactionTypes
clearer structure
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Update crystal structure name
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integer, dimension(CF_NTRANS,CF_NSLIP), parameter :: &
CF_INTERACTIONSLIPTRANS = reshape( [&
to transpose already when constructing the interaction matrix
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1,1,1,3,3,3,2,2,2,3,3,3, & ! -----> trans (acting)
1,1,1,3,3,3,3,3,3,2,2,2, & ! |
1,1,1,2,2,2,3,3,3,3,3,3, & ! |
3,3,3,1,1,1,3,3,3,2,2,2, & ! v
3,3,3,1,1,1,2,2,2,3,3,3, & ! slip (reacting)
2,2,2,1,1,1,3,3,3,3,3,3, &
2,2,2,3,3,3,1,1,1,3,3,3, &
3,3,3,2,2,2,1,1,1,3,3,3, &
3,3,3,3,3,3,1,1,1,2,2,2, &
3,3,3,2,2,2,3,3,3,1,1,1, &
2,2,2,3,3,3,3,3,3,1,1,1, &
3,3,3,3,3,3,2,2,2,1,1,1, &
clearer structure
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to transpose already when constructing the interaction matrix
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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, &
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 &
Update crystal structure name
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],shape(CF_INTERACTIONSLIPTRANS)) !< Slip-trans interaction types for cF
clearer structure
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following python we might want to rename the whole module from 'lattice' to 'crystal'
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select case(lattice)
using consistent names for Bravais lattice in Fortran and Python
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case('cF')
Update crystal structure name
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interactionTypes = CF_INTERACTIONSLIPTRANS
NslipMax = CF_NSLIPSYSTEM
NtransMax = CF_NTRANSSYSTEM
to transpose already when constructing the interaction matrix
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case default
consistent naming with Python module
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call IO_error(137,ext_msg='crystal_interaction_SlipByTrans: '//trim(lattice))
to transpose already when constructing the interaction matrix
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end select
clearer structure
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to transpose already when constructing the interaction matrix
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interactionMatrix = buildInteraction(Nslip,Ntrans,NslipMax,NtransMax,interactionValues,interactionTypes)
clearer structure
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consistent naming with Python module
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end function crystal_interaction_SlipByTrans
clearer structure
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also building interactions for slip-twin and twin-slip
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!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
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!> @brief Twin-slip interaction matrix
!> details only active twin and slip systems are considered
also building interactions for slip-twin and twin-slip
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!--------------------------------------------------------------------------------------------------
consistent naming with Python module
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function crystal_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) result(interactionMatrix)
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), intent(in) :: Ntwin, & !< number of active twin systems per family
Nslip !< number of active slip systems per family
parameters should be spelled in capitals
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real(pREAL), dimension(:), intent(in) :: interactionValues !< values for twin-twin interaction
avoid fixed length character arrays
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character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), dimension(sum(Ntwin),sum(Nslip)) :: interactionMatrix
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), allocatable :: NtwinMax, &
NslipMax
integer, dimension(:,:), allocatable :: interactionTypes
clearer structure
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Update crystal structure name
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integer, dimension(CF_NSLIP,CF_NTWIN), parameter :: &
CF_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for cF
clearer structure
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Update crystal structure name
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integer, dimension(CI_NSLIP,CI_NTWIN), parameter :: &
CI_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for cI
clearer structure
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Update crystal structure name
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integer, dimension(HP_NSLIP,HP_NTWIN), parameter :: &
HP_INTERACTIONTWINSLIP = reshape( [&
2. order prismatic systems are not needed not clear for which material they have been introduced, according to T.R. Bieler and P. Eisenlohr they are typicall not active in any material of interest
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! basal prism 1. pyr<a> 1. pyr<c+a> 2. pyr<c+a>
1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! ----> slip (acting)
1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! |
1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! |
1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! v <-10.1>{10.2}
1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! twin (reacting)
1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, &
2, 2, 2, 6, 6, 6, 10,10,10,10,10,10, 14,14,14,14,14,14,14,14,14,14,14,14, 18,18,18,18,18,18, &
2, 2, 2, 6, 6, 6, 10,10,10,10,10,10, 14,14,14,14,14,14,14,14,14,14,14,14, 18,18,18,18,18,18, &
2, 2, 2, 6, 6, 6, 10,10,10,10,10,10, 14,14,14,14,14,14,14,14,14,14,14,14, 18,18,18,18,18,18, &
2, 2, 2, 6, 6, 6, 10,10,10,10,10,10, 14,14,14,14,14,14,14,14,14,14,14,14, 18,18,18,18,18,18, & ! <11.6>{-1-1.1}
2, 2, 2, 6, 6, 6, 10,10,10,10,10,10, 14,14,14,14,14,14,14,14,14,14,14,14, 18,18,18,18,18,18, &
2, 2, 2, 6, 6, 6, 10,10,10,10,10,10, 14,14,14,14,14,14,14,14,14,14,14,14, 18,18,18,18,18,18, &
3, 3, 3, 7, 7, 7, 11,11,11,11,11,11, 15,15,15,15,15,15,15,15,15,15,15,15, 19,19,19,19,19,19, &
3, 3, 3, 7, 7, 7, 11,11,11,11,11,11, 15,15,15,15,15,15,15,15,15,15,15,15, 19,19,19,19,19,19, &
3, 3, 3, 7, 7, 7, 11,11,11,11,11,11, 15,15,15,15,15,15,15,15,15,15,15,15, 19,19,19,19,19,19, &
3, 3, 3, 7, 7, 7, 11,11,11,11,11,11, 15,15,15,15,15,15,15,15,15,15,15,15, 19,19,19,19,19,19, & ! <10.-2>{10.1}
3, 3, 3, 7, 7, 7, 11,11,11,11,11,11, 15,15,15,15,15,15,15,15,15,15,15,15, 19,19,19,19,19,19, &
3, 3, 3, 7, 7, 7, 11,11,11,11,11,11, 15,15,15,15,15,15,15,15,15,15,15,15, 19,19,19,19,19,19, &
4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, &
4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, &
4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, &
4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, & ! <11.-3>{11.2}
4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, &
4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20 &
Update crystal structure name
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],shape(HP_INTERACTIONTWINSLIP)) !< Twin-slip interaction types for hP
clearer structure
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following python we might want to rename the whole module from 'lattice' to 'crystal'
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select case(lattice)
using consistent names for Bravais lattice in Fortran and Python
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case('cF')
Update crystal structure name
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interactionTypes = CF_INTERACTIONTWINSLIP
NtwinMax = CF_NTWINSYSTEM
NslipMax = CF_NSLIPSYSTEM
using consistent names for Bravais lattice in Fortran and Python
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case('cI')
Update crystal structure name
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interactionTypes = CI_INTERACTIONTWINSLIP
NtwinMax = CI_NTWINSYSTEM
NslipMax = CI_NSLIPSYSTEM
using consistent names for Bravais lattice in Fortran and Python
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case('hP')
Update crystal structure name
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interactionTypes = HP_INTERACTIONTWINSLIP
NtwinMax = HP_NTWINSYSTEM
NslipMax = HP_NSLIPSYSTEM
to transpose already when constructing the interaction matrix
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case default
consistent naming with Python module
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call IO_error(137,ext_msg='crystal_interaction_TwinBySlip: '//trim(lattice))
to transpose already when constructing the interaction matrix
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end select
clearer structure
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to transpose already when constructing the interaction matrix
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interactionMatrix = buildInteraction(Ntwin,Nslip,NtwinMax,NslipMax,interactionValues,interactionTypes)
clearer structure
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consistent naming with Python module
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end function crystal_interaction_TwinBySlip
clearer structure
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functionality to calculate SchmidMatrices
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!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
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!> @brief Schmid matrix for slip
!> details only active slip systems are considered
functionality to calculate SchmidMatrices
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!--------------------------------------------------------------------------------------------------
consistent naming with Python module
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function crystal_SchmidMatrix_slip(Nslip,lattice,cOverA) result(SchmidMatrix)
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
avoid fixed length character arrays
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character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), intent(in) :: cOverA
real(pREAL), dimension(3,3,sum(Nslip)) :: SchmidMatrix
clearer structure
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parameters should be spelled in capitals
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real(pREAL), dimension(3,3,sum(Nslip)) :: coordinateSystem
real(pREAL), dimension(:,:), allocatable :: slipSystems
to transpose already when constructing the interaction matrix
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integer, dimension(:), allocatable :: NslipMax
integer :: i
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
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select case(lattice)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
Update crystal structure name
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NslipMax = CF_NSLIPSYSTEM
slipSystems = CF_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
Update crystal structure name
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NslipMax = CI_NSLIPSYSTEM
slipSystems = CI_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
Update crystal structure name
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NslipMax = HP_NSLIPSYSTEM
slipSystems = HP_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('tI')
Update crystal structure name
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NslipMax = TI_NSLIPSYSTEM
slipSystems = TI_SYSTEMSLIP
to transpose already when constructing the interaction matrix
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case default
suppress warnings the compiler does not know that IO_error terminates the program
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allocate(NslipMax(0))
consistent naming with Python module
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call IO_error(137,ext_msg='crystal_SchmidMatrix_slip: '//trim(lattice))
to transpose already when constructing the interaction matrix
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end select
clearer structure
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to transpose already when constructing the interaction matrix
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if (any(NslipMax(1:size(Nslip)) - Nslip < 0)) &
following python we might want to rename the whole module from 'lattice' to 'crystal'
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call IO_error(145,ext_msg='Nslip '//trim(lattice))
to transpose already when constructing the interaction matrix
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if (any(Nslip < 0)) &
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(144,ext_msg='Nslip '//trim(lattice))
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
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coordinateSystem = buildCoordinateSystem(Nslip,NslipMax,slipSystems,lattice,cOverA)
clearer structure
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to transpose already when constructing the interaction matrix
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do i = 1, sum(Nslip)
SchmidMatrix(1:3,1:3,i) = math_outer(coordinateSystem(1:3,1,i),coordinateSystem(1:3,2,i))
if (abs(math_trace33(SchmidMatrix(1:3,1:3,i))) > tol_math_check) &
internal errors should trigger error stop
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error stop 'dilatational Schmid matrix for slip'
consistent variants including space
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end do
clearer structure
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consistent naming with Python module
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end function crystal_SchmidMatrix_slip
clearer structure
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generic function and interfaces for slipSlip, twinTwin, transTrans
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!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
2018-12-12 04:59:19 +05:30
!> @brief Schmid matrix for twinning
!> details only active twin systems are considered
generic function and interfaces for slipSlip, twinTwin, transTrans
2018-08-25 16:38:32 +05:30
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
function crystal_SchmidMatrix_twin(Ntwin,lattice,cOverA) result(SchmidMatrix)
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
avoid fixed length character arrays
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character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), intent(in) :: cOverA !< c/a ratio
real(pREAL), dimension(3,3,sum(Ntwin)) :: SchmidMatrix
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
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real(pREAL), dimension(3,3,sum(Ntwin)) :: coordinateSystem
real(pREAL), dimension(:,:), allocatable :: twinSystems
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer, dimension(:), allocatable :: NtwinMax
integer :: i
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
select case(lattice)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NtwinMax = CF_NTWINSYSTEM
twinSystems = CF_SYSTEMTWIN
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NtwinMax = CI_NTWINSYSTEM
twinSystems = CI_SYSTEMTWIN
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NtwinMax = HP_NTWINSYSTEM
twinSystems = HP_SYSTEMTWIN
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case default
suppress warnings the compiler does not know that IO_error terminates the program
2020-05-16 02:03:38 +05:30
allocate(NtwinMax(0))
consistent naming with Python module
2023-07-15 23:58:57 +05:30
call IO_error(137,ext_msg='crystal_SchmidMatrix_twin: '//trim(lattice))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
end select
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
if (any(NtwinMax(1:size(Ntwin)) - Ntwin < 0)) &
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(145,ext_msg='Ntwin '//trim(lattice))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
if (any(Ntwin < 0)) &
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(144,ext_msg='Ntwin '//trim(lattice))
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
coordinateSystem = buildCoordinateSystem(Ntwin,NtwinMax,twinSystems,lattice,cOverA)
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
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do i = 1, sum(Ntwin)
SchmidMatrix(1:3,1:3,i) = math_outer(coordinateSystem(1:3,1,i),coordinateSystem(1:3,2,i))
if (abs(math_trace33(SchmidMatrix(1:3,1:3,i))) > tol_math_check) &
internal errors should trigger error stop
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error stop 'dilatational Schmid matrix for twin'
consistent variants including space
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end do
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_SchmidMatrix_twin
clearer structure
2020-02-25 22:02:49 +05:30
trans systems now handled centrally remove inactive (= untested) definitions.
2018-12-22 12:19:52 +05:30
!--------------------------------------------------------------------------------------------------
polish
2021-11-22 02:19:04 +05:30
!> @brief Schmid matrix for transformation
trans systems now handled centrally remove inactive (= untested) definitions.
2018-12-22 12:19:52 +05:30
!> details only active twin systems are considered
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
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function crystal_SchmidMatrix_trans(Ntrans,crystal_target,cOverA,a_cF,a_cI) result(SchmidMatrix)
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
consistent naming with Python module
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character(len=*), intent(in) :: crystal_target !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), optional, intent(in) :: cOverA, a_cI, a_cF
real(pREAL), dimension(3,3,sum(Ntrans)) :: SchmidMatrix
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
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real(pREAL), dimension(3,3,sum(Ntrans)) :: devNull
clearer structure
2020-02-25 22:02:49 +05:30
more error checking
2019-09-21 06:46:08 +05:30
consistent naming with Python module
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if (crystal_target == 'hP' .and. present(cOverA)) then
parameters should be spelled in capitals
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if (cOverA < 1.0_pREAL .or. cOverA > 2.0_pREAL) &
consistent naming with Python module
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call IO_error(131,ext_msg='crystal_SchmidMatrix_trans: '//trim(crystal_target))
more systematic handling of bcc/hcp case
2022-01-27 03:19:11 +05:30
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA=cOverA)
consistent naming with Python module
2023-07-15 23:58:57 +05:30
else if (crystal_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then
parameters should be spelled in capitals
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if (a_cI <= 0.0_pREAL .or. a_cF <= 0.0_pREAL) &
consistent naming with Python module
2023-07-15 23:58:57 +05:30
call IO_error(134,ext_msg='crystal_SchmidMatrix_trans: '//trim(crystal_target))
Update crystal structure name
2022-02-21 14:30:00 +05:30
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,a_cF=a_cF,a_cI=a_cI)
more systematic handling of bcc/hcp case
2022-01-27 03:19:11 +05:30
else
consistent naming with Python module
2023-07-15 23:58:57 +05:30
call IO_error(131,ext_msg='crystal_SchmidMatrix_trans: '//trim(crystal_target))
more systematic handling of bcc/hcp case
2022-01-27 03:19:11 +05:30
end if
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_SchmidMatrix_trans
clearer structure
2020-02-25 22:02:49 +05:30
cleavage systems avaialable as function
2018-10-16 01:59:23 +05:30
!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
2018-12-12 04:59:19 +05:30
!> @brief Schmid matrix for cleavage
!> details only active cleavage systems are considered
cleavage systems avaialable as function
2018-10-16 01:59:23 +05:30
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
function crystal_SchmidMatrix_cleavage(Ncleavage,lattice,cOverA) result(SchmidMatrix)
don't clutter the code with useless stuff we only need to be more strict about prefixing functions/subroutines/variables to see in which module they reside
2019-05-17 02:26:48 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer, dimension(:), intent(in) :: Ncleavage !< number of active cleavage systems per family
avoid fixed length character arrays
2022-11-30 18:03:04 +05:30
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), intent(in) :: cOverA !< c/a ratio
real(pREAL), dimension(3,3,3,sum(Ncleavage)) :: SchmidMatrix
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
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real(pREAL), dimension(3,3,sum(Ncleavage)) :: coordinateSystem
real(pREAL), dimension(:,:), allocatable :: cleavageSystems
to transpose already when constructing the interaction matrix
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integer, dimension(:), allocatable :: NcleavageMax
integer :: i
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
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select case(lattice)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NcleavageMax = CF_NCLEAVAGESYSTEM
cleavageSystems = CF_SYSTEMCLEAVAGE
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NcleavageMax = CI_NCLEAVAGESYSTEM
cleavageSystems = CI_SYSTEMCLEAVAGE
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case default
suppress warnings the compiler does not know that IO_error terminates the program
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allocate(NcleavageMax(0))
consistent naming with Python module
2023-07-15 23:58:57 +05:30
call IO_error(137,ext_msg='crystal_SchmidMatrix_cleavage: '//trim(lattice))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
end select
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
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if (any(NcleavageMax(1:size(Ncleavage)) - Ncleavage < 0)) &
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(145,ext_msg='Ncleavage '//trim(lattice))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
if (any(Ncleavage < 0)) &
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(144,ext_msg='Ncleavage '//trim(lattice))
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
coordinateSystem = buildCoordinateSystem(Ncleavage,NcleavageMax,cleavageSystems,lattice,cOverA)
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
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do i = 1, sum(Ncleavage)
SchmidMatrix(1:3,1:3,1,i) = math_outer(coordinateSystem(1:3,1,i),coordinateSystem(1:3,2,i))
SchmidMatrix(1:3,1:3,2,i) = math_outer(coordinateSystem(1:3,3,i),coordinateSystem(1:3,2,i))
SchmidMatrix(1:3,1:3,3,i) = math_outer(coordinateSystem(1:3,2,i),coordinateSystem(1:3,2,i))
consistent variants including space
2022-06-09 02:36:01 +05:30
end do
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
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end function crystal_SchmidMatrix_cleavage
clearer structure
2020-02-25 22:02:49 +05:30
provide slip system components as functions
2019-02-20 12:23:34 +05:30
!--------------------------------------------------------------------------------------------------
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
!> @brief Slip direction of slip systems (|| b)
provide slip system components as functions
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!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
function crystal_slip_direction(Nslip,lattice,cOverA) result(d)
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
avoid fixed length character arrays
2022-11-30 18:03:04 +05:30
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), intent(in) :: cOverA !< c/a ratio
real(pREAL), dimension(3,sum(Nslip)) :: d
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(3,3,sum(Nslip)) :: coordinateSystem
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
coordinateSystem = coordinateSystem_slip(Nslip,lattice,cOverA)
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
d = coordinateSystem(1:3,1,1:sum(Nslip))
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_slip_direction
clearer structure
2020-02-25 22:02:49 +05:30
provide slip system components as functions
2019-02-20 12:23:34 +05:30
!--------------------------------------------------------------------------------------------------
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
!> @brief Normal direction of slip systems (|| n)
provide slip system components as functions
2019-02-20 12:23:34 +05:30
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
function crystal_slip_normal(Nslip,lattice,cOverA) result(n)
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
avoid fixed length character arrays
2022-11-30 18:03:04 +05:30
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), intent(in) :: cOverA !< c/a ratio
real(pREAL), dimension(3,sum(Nslip)) :: n
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(3,3,sum(Nslip)) :: coordinateSystem
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
coordinateSystem = coordinateSystem_slip(Nslip,lattice,cOverA)
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
n = coordinateSystem(1:3,2,1:sum(Nslip))
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_slip_normal
provide slip system components as functions
2019-02-20 12:23:34 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
provide slip system components as functions
2019-02-20 12:23:34 +05:30
!--------------------------------------------------------------------------------------------------
adjusting to new interaction matrices
2021-05-09 14:31:21 +05:30
!> @brief Transverse direction of slip systems (|| t = b x n)
provide slip system components as functions
2019-02-20 12:23:34 +05:30
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
function crystal_slip_transverse(Nslip,lattice,cOverA) result(t)
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
avoid fixed length character arrays
2022-11-30 18:03:04 +05:30
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), intent(in) :: cOverA !< c/a ratio
real(pREAL), dimension(3,sum(Nslip)) :: t
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(3,3,sum(Nslip)) :: coordinateSystem
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
coordinateSystem = coordinateSystem_slip(Nslip,lattice,cOverA)
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
t = coordinateSystem(1:3,3,1:sum(Nslip))
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_slip_transverse
clearer structure
2020-02-25 22:02:49 +05:30
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
!--------------------------------------------------------------------------------------------------
Merge remote-tracking branch 'origin/development' into rotate-Voigt
2021-11-28 00:25:02 +05:30
!> @brief Labels of slip systems
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
!> details only active slip systems are considered
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
function crystal_labels_slip(Nslip,lattice) result(labels)
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
avoid fixed length character arrays
2022-11-30 18:03:04 +05:30
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
clearer structure
2020-02-25 22:02:49 +05:30
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
character(len=:), dimension(:), allocatable :: labels
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(:,:), allocatable :: slipSystems
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
integer, dimension(:), allocatable :: NslipMax
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
select case(lattice)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NslipMax = CF_NSLIPSYSTEM
slipSystems = CF_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NslipMax = CI_NSLIPSYSTEM
slipSystems = CI_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NslipMax = HP_NSLIPSYSTEM
slipSystems = HP_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('tI')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NslipMax = TI_NSLIPSYSTEM
slipSystems = TI_SYSTEMSLIP
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
case default
consistent naming with Python module
2023-07-15 23:58:57 +05:30
call IO_error(137,ext_msg='crystal_labels_slip: '//trim(lattice))
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
end select
clearer structure
2020-02-25 22:02:49 +05:30
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
if (any(NslipMax(1:size(Nslip)) - Nslip < 0)) &
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(145,ext_msg='Nslip '//trim(lattice))
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
if (any(Nslip < 0)) &
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(144,ext_msg='Nslip '//trim(lattice))
clearer structure
2020-02-25 22:02:49 +05:30
shape is known (no need for automatic allocation)
2020-01-03 18:03:32 +05:30
labels = getLabels(Nslip,NslipMax,slipSystems)
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_labels_slip
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
!--------------------------------------------------------------------------------------------------
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
!> @brief Return 3x3 tensor with symmetry according to given Bravais lattice
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
pure function crystal_symmetrize_33(T,lattice) result(T_sym)
useful as external function
2020-02-29 16:50:40 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(3,3) :: T_sym
useful as external function
2020-02-29 16:50:40 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(3,3), intent(in) :: T
avoid fixed length character arrays
2022-11-30 18:03:04 +05:30
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
T_sym = 0.0_pREAL
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
phase_mechanical_elastic should store data related to elasticity
2021-07-21 19:53:21 +05:30
select case(lattice)
fixed symmetry handling - ort not tested, no examples, no documentation => removed - aP is the opposite of isotropic => removed isostropic materials can be easily specified as cI or cF, using C_44 = 1/2 * (C_11 - C_12). Acceptable extra effort for special use case orthorhombic can be easily implemented if needed, but needs test, documentation, and examples
2021-05-24 17:47:04 +05:30
case('cF','cI')
useful as external function
2020-02-29 16:50:40 +05:30
T_sym(1,1) = T(1,1)
T_sym(2,2) = T(1,1)
prepare for varying C66 - check structure centrally - pure function with guaranteed return/no stop
2021-05-25 00:03:50 +05:30
T_sym(3,3) = T(1,1)
tI symmetry of 2nd order tensor is equivalent to hP
2021-05-27 02:19:53 +05:30
case('hP','tI')
useful as external function
2020-02-29 16:50:40 +05:30
T_sym(1,1) = T(1,1)
T_sym(2,2) = T(1,1)
T_sym(3,3) = T(3,3)
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
end select
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_symmetrize_33
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
!--------------------------------------------------------------------------------------------------
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
!> @brief Return stiffness matrix in 6x6 notation with symmetry according to given Bravais lattice
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
!> @details J. A. Rayne and B. S. Chandrasekhar Phys. Rev. 120, 1658 Erratum Phys. Rev. 122, 1962
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
pure function crystal_symmetrize_C66(C66,lattice) result(C66_sym)
polishing
2020-02-29 19:04:19 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(6,6) :: C66_sym
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(6,6), intent(in) :: C66
avoid fixed length character arrays
2022-11-30 18:03:04 +05:30
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
polishing
2020-02-29 19:04:19 +05:30
potentially less error prone (and easier to read)
2021-05-24 20:47:27 +05:30
integer :: i,j
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
C66_sym = 0.0_pREAL
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
phase_mechanical_elastic should store data related to elasticity
2021-07-21 19:53:21 +05:30
select case(lattice)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case ('cF','cI')
updated tests
2021-05-24 21:09:09 +05:30
C66_sym(1,1) = C66(1,1); C66_sym(2,2) = C66(1,1); C66_sym(3,3) = C66(1,1)
C66_sym(1,2) = C66(1,2); C66_sym(1,3) = C66(1,2); C66_sym(2,3) = C66(1,2)
C66_sym(4,4) = C66(4,4); C66_sym(5,5) = C66(4,4); C66_sym(6,6) = C66(4,4) ! isotropic C_44 = (C_11-C_12)/2
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case ('hP')
updated tests
2021-05-24 21:09:09 +05:30
C66_sym(1,1) = C66(1,1); C66_sym(2,2) = C66(1,1)
polishing
2020-02-29 19:04:19 +05:30
C66_sym(3,3) = C66(3,3)
C66_sym(1,2) = C66(1,2)
updated tests
2021-05-24 21:09:09 +05:30
C66_sym(1,3) = C66(1,3); C66_sym(2,3) = C66(1,3)
C66_sym(4,4) = C66(4,4); C66_sym(5,5) = C66(4,4)
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
C66_sym(6,6) = 0.5_pREAL*(C66(1,1)-C66(1,2))
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case ('tI')
updated tests
2021-05-24 21:09:09 +05:30
C66_sym(1,1) = C66(1,1); C66_sym(2,2) = C66(1,1)
polishing
2020-02-29 19:04:19 +05:30
C66_sym(3,3) = C66(3,3)
C66_sym(1,2) = C66(1,2)
updated tests
2021-05-24 21:09:09 +05:30
C66_sym(1,3) = C66(1,3); C66_sym(2,3) = C66(1,3)
C66_sym(4,4) = C66(4,4); C66_sym(5,5) = C66(4,4)
polishing
2020-02-29 19:04:19 +05:30
C66_sym(6,6) = C66(6,6)
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
end select
potentially less error prone (and easier to read)
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do i = 1, 6
do j = i+1, 6
C66_sym(j,i) = C66_sym(i,j)
consistent variants including space
2022-06-09 02:36:01 +05:30
end do
end do
potentially less error prone (and easier to read)
2021-05-24 20:47:27 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_symmetrize_C66
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
!--------------------------------------------------------------------------------------------------
!> @brief Labels for twin systems
!> details only active twin systems are considered
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
function crystal_labels_twin(Ntwin,lattice) result(labels)
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
integer, dimension(:), intent(in) :: Ntwin !< number of active slip systems per family
avoid fixed length character arrays
2022-11-30 18:03:04 +05:30
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
clearer structure
2020-02-25 22:02:49 +05:30
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
character(len=:), dimension(:), allocatable :: labels
parameters should be spelled in capitals
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real(pREAL), dimension(:,:), allocatable :: twinSystems
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
integer, dimension(:), allocatable :: NtwinMax
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
select case(lattice)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NtwinMax = CF_NTWINSYSTEM
twinSystems = CF_SYSTEMTWIN
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NtwinMax = CI_NTWINSYSTEM
twinSystems = CI_SYSTEMTWIN
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NtwinMax = HP_NTWINSYSTEM
twinSystems = HP_SYSTEMTWIN
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
case default
consistent naming with Python module
2023-07-15 23:58:57 +05:30
call IO_error(137,ext_msg='crystal_labels_twin: '//trim(lattice))
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
end select
clearer structure
2020-02-25 22:02:49 +05:30
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
if (any(NtwinMax(1:size(Ntwin)) - Ntwin < 0)) &
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(145,ext_msg='Ntwin '//trim(lattice))
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
if (any(Ntwin < 0)) &
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(144,ext_msg='Ntwin '//trim(lattice))
clearer structure
2020-02-25 22:02:49 +05:30
shape is known (no need for automatic allocation)
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labels = getLabels(Ntwin,NtwinMax,twinSystems)
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_labels_twin
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
public functions first
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!--------------------------------------------------------------------------------------------------
!> @brief Projection of the transverse direction onto the slip plane
!> @details: This projection is used to calculate forest hardening for edge dislocations
!--------------------------------------------------------------------------------------------------
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
function slipProjection_transverse(Nslip,lattice,cOverA) result(projection)
public functions first
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integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
avoid fixed length character arrays
2022-11-30 18:03:04 +05:30
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), intent(in) :: cOverA !< c/a ratio
real(pREAL), dimension(sum(Nslip),sum(Nslip)) :: projection
public functions first
2020-02-29 21:34:29 +05:30
parameters should be spelled in capitals
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real(pREAL), dimension(3,sum(Nslip)) :: n, t
public functions first
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integer :: i, j
consistent naming with Python module
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n = crystal_slip_normal (Nslip,lattice,cOverA)
t = crystal_slip_transverse(Nslip,lattice,cOverA)
public functions first
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do i=1, sum(Nslip); do j=1, sum(Nslip)
projection(i,j) = abs(math_inner(n(:,i),t(:,j)))
consistent variants including space
2022-06-09 02:36:01 +05:30
end do; end do
public functions first
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end function slipProjection_transverse
let lattice to the work
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!--------------------------------------------------------------------------------------------------
!> @brief Projection of the slip direction onto the slip plane
fracture modes are calculated differently
2019-03-09 17:18:01 +05:30
!> @details: This projection is used to calculate forest hardening for screw dislocations
let lattice to the work
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!--------------------------------------------------------------------------------------------------
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
function slipProjection_direction(Nslip,lattice,cOverA) result(projection)
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
avoid fixed length character arrays
2022-11-30 18:03:04 +05:30
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), intent(in) :: cOverA !< c/a ratio
real(pREAL), dimension(sum(Nslip),sum(Nslip)) :: projection
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(3,sum(Nslip)) :: n, d
better explicit
2019-09-21 21:46:58 +05:30
integer :: i, j
clearer structure
2020-02-25 22:02:49 +05:30
consistent naming with Python module
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n = crystal_slip_normal (Nslip,lattice,cOverA)
d = crystal_slip_direction(Nslip,lattice,cOverA)
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
do i=1, sum(Nslip); do j=1, sum(Nslip)
better explicit
2019-09-21 21:46:58 +05:30
projection(i,j) = abs(math_inner(n(:,i),d(:,j)))
consistent variants including space
2022-06-09 02:36:01 +05:30
end do; end do
clearer structure
2020-02-25 22:02:49 +05:30
let lattice to the work
2019-02-20 04:25:59 +05:30
end function slipProjection_direction
clearer structure
2020-02-25 22:02:49 +05:30
provide slip system components as functions
2019-02-20 12:23:34 +05:30
!--------------------------------------------------------------------------------------------------
!> @brief build a local coordinate system on slip systems
!> @details Order: Direction, plane (normal), and common perpendicular
!--------------------------------------------------------------------------------------------------
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
function coordinateSystem_slip(Nslip,lattice,cOverA) result(coordinateSystem)
don't clutter the code with useless stuff we only need to be more strict about prefixing functions/subroutines/variables to see in which module they reside
2019-05-17 02:26:48 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
avoid fixed length character arrays
2022-11-30 18:03:04 +05:30
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
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real(pREAL), intent(in) :: cOverA !< c/a ratio
real(pREAL), dimension(3,3,sum(Nslip)) :: coordinateSystem
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(:,:), allocatable :: slipSystems
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer, dimension(:), allocatable :: NslipMax
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
select case(lattice)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NslipMax = CF_NSLIPSYSTEM
slipSystems = CF_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NslipMax = CI_NSLIPSYSTEM
slipSystems = CI_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NslipMax = HP_NSLIPSYSTEM
slipSystems = HP_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('tI')
Update crystal structure name
2022-02-21 14:30:00 +05:30
NslipMax = TI_NSLIPSYSTEM
slipSystems = TI_SYSTEMSLIP
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case default
suppress warnings the compiler does not know that IO_error terminates the program
2020-05-16 02:03:38 +05:30
allocate(NslipMax(0))
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(137,ext_msg='coordinateSystem_slip: '//trim(lattice))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
end select
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
if (any(NslipMax(1:size(Nslip)) - Nslip < 0)) &
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(145,ext_msg='Nslip '//trim(lattice))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
if (any(Nslip < 0)) &
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(144,ext_msg='Nslip '//trim(lattice))
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
coordinateSystem = buildCoordinateSystem(Nslip,NslipMax,slipSystems,lattice,cOverA)
clearer structure
2020-02-25 22:02:49 +05:30
provide slip system components as functions
2019-02-20 12:23:34 +05:30
end function coordinateSystem_slip
clearer structure
2020-02-25 22:02:49 +05:30
commenting
2018-09-08 23:02:26 +05:30
!--------------------------------------------------------------------------------------------------
following python style
2020-03-16 15:44:27 +05:30
!> @brief Populate reduced interaction matrix
commenting
2018-09-08 23:02:26 +05:30
!--------------------------------------------------------------------------------------------------
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
function buildInteraction(reacting_used,acting_used,reacting_max,acting_max,values,matrix)
clearer structure
2020-02-25 22:02:49 +05:30
2 space indentation
2020-02-26 22:25:19 +05:30
integer, dimension(:), intent(in) :: &
reacting_used, & !< # of reacting systems per family as specified in material.config
acting_used, & !< # of acting systems per family as specified in material.config
reacting_max, & !< max # of reacting systems per family for given lattice
acting_max !< max # of acting systems per family for given lattice
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(:), intent(in) :: values !< interaction values
2 space indentation
2020-02-26 22:25:19 +05:30
integer, dimension(:,:), intent(in) :: matrix !< interaction types
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(sum(reacting_used),sum(acting_used)) :: buildInteraction
clearer structure
2020-02-25 22:02:49 +05:30
2 space indentation
2020-02-26 22:25:19 +05:30
integer :: &
acting_family_index, acting_family, acting_system, &
reacting_family_index, reacting_family, reacting_system, &
i,j,k,l
clearer structure
2020-02-25 22:02:49 +05:30
2 space indentation
2020-02-26 22:25:19 +05:30
do acting_family = 1,size(acting_used,1)
acting_family_index = sum(acting_used(1:acting_family-1))
do acting_system = 1,acting_used(acting_family)
clearer structure
2020-02-25 22:02:49 +05:30
2 space indentation
2020-02-26 22:25:19 +05:30
do reacting_family = 1,size(reacting_used,1)
reacting_family_index = sum(reacting_used(1:reacting_family-1))
do reacting_system = 1,reacting_used(reacting_family)
clearer structure
2020-02-25 22:02:49 +05:30
2 space indentation
2020-02-26 22:25:19 +05:30
i = sum( acting_max(1: acting_family-1)) + acting_system
j = sum(reacting_max(1:reacting_family-1)) + reacting_system
clearer structure
2020-02-25 22:02:49 +05:30
2 space indentation
2020-02-26 22:25:19 +05:30
k = acting_family_index + acting_system
l = reacting_family_index + reacting_system
clearer structure
2020-02-25 22:02:49 +05:30
2 space indentation
2020-02-26 22:25:19 +05:30
if (matrix(i,j) > size(values)) call IO_error(138,ext_msg='buildInteraction')
clearer structure
2020-02-25 22:02:49 +05:30
2 space indentation
2020-02-26 22:25:19 +05:30
buildInteraction(l,k) = values(matrix(i,j))
clearer structure
2020-02-25 22:02:49 +05:30
consistent variants including space
2022-06-09 02:36:01 +05:30
end do; end do
end do; end do
clearer structure
2020-02-25 22:02:49 +05:30
generic function and interfaces for slipSlip, twinTwin, transTrans
2018-08-25 16:38:32 +05:30
end function buildInteraction
clearer structure
2020-02-25 22:02:49 +05:30
functionality to calculate SchmidMatrices
2018-08-25 22:02:55 +05:30
!--------------------------------------------------------------------------------------------------
following python style
2020-03-16 15:44:27 +05:30
!> @brief Build a local coordinate system on slip, twin, trans, cleavage systems
polished sanity checks + documentation
2018-12-12 04:59:19 +05:30
!> @details Order: Direction, plane (normal), and common perpendicular
functionality to calculate SchmidMatrices
2018-08-25 22:02:55 +05:30
!--------------------------------------------------------------------------------------------------
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
function buildCoordinateSystem(active,potential,system,lattice,cOverA)
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
integer, dimension(:), intent(in) :: &
we consider indvidual systems, not families
2020-01-03 16:30:19 +05:30
active, & !< # of active systems per family
potential !< # of potential systems per family
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(:,:), intent(in) :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
system
avoid fixed length character arrays
2022-11-30 18:03:04 +05:30
character(len=*), intent(in) :: &
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
lattice !< Bravais lattice (Pearson symbol)
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), intent(in) :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
cOverA
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(3,3,sum(active)) :: &
using notation from paper
2020-03-17 04:01:43 +05:30
buildCoordinateSystem
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(3) :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
direction, normal
integer :: &
a, & !< index of active system
polishing/unifying names
2019-10-10 15:56:45 +05:30
p, & !< index in potential system matrix
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
f, & !< index of my family
s !< index of my system in current family
clearer structure
2020-02-25 22:02:49 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
if (lattice == 'tI' .and. cOverA > 2.0_pREAL) &
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(131,ext_msg='buildCoordinateSystem:'//trim(lattice))
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
if (lattice == 'hP' .and. (cOverA < 1.0_pREAL .or. cOverA > 2.0_pREAL)) &
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(131,ext_msg='buildCoordinateSystem:'//trim(lattice))
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
a = 0
activeFamilies: do f = 1,size(active,1)
activeSystems: do s = 1,active(f)
a = a + 1
polishing/unifying names
2019-10-10 15:56:45 +05:30
p = sum(potential(1:f-1))+s
clearer structure
2020-02-25 22:02:49 +05:30
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
select case(lattice)
clearer structure
2020-02-25 22:02:49 +05:30
fixed symmetry handling - ort not tested, no examples, no documentation => removed - aP is the opposite of isotropic => removed isostropic materials can be easily specified as cI or cF, using C_44 = 1/2 * (C_11 - C_12). Acceptable extra effort for special use case orthorhombic can be easily implemented if needed, but needs test, documentation, and examples
2021-05-24 17:47:04 +05:30
case ('cF','cI','tI')
polishing/unifying names
2019-10-10 15:56:45 +05:30
direction = system(1:3,p)
normal = system(4:6,p)
clearer structure
2020-02-25 22:02:49 +05:30
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case ('hP')
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
direction = [ system(1,p)*1.5_pREAL, &
(system(1,p)+2.0_pREAL*system(2,p))*sqrt(0.75_pREAL), &
polishing/unifying names
2019-10-10 15:56:45 +05:30
system(4,p)*cOverA ] ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(p/a)])
normal = [ system(5,p), &
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
(system(5,p)+2.0_pREAL*system(6,p))/sqrt(3.0_pREAL), &
polishing/unifying names
2019-10-10 15:56:45 +05:30
system(8,p)/cOverA ] ! plane (hkil)->(h (h+2k)/sqrt(3) l/(p/a))
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case default
following python we might want to rename the whole module from 'lattice' to 'crystal'
2021-07-23 10:16:17 +05:30
call IO_error(137,ext_msg='buildCoordinateSystem: '//trim(lattice))
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
end select
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
buildCoordinateSystem(1:3,1,a) = direction/norm2(direction)
better readable
2019-10-10 15:40:13 +05:30
buildCoordinateSystem(1:3,2,a) = normal /norm2(normal)
buildCoordinateSystem(1:3,3,a) = math_cross(direction/norm2(direction),&
normal /norm2(normal))
clearer structure
2020-02-25 22:02:49 +05:30
consistent variants including space
2022-06-09 02:36:01 +05:30
end do activeSystems
end do activeFamilies
clearer structure
2020-02-25 22:02:49 +05:30
functionality to calculate SchmidMatrices
2018-08-25 22:02:55 +05:30
end function buildCoordinateSystem
clearer structure
2020-02-25 22:02:49 +05:30
forestprojection can be calculated centrally
2018-12-12 03:30:56 +05:30
!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
2018-12-12 04:59:19 +05:30
!> @brief Helper function to define transformation systems
trans systems now handled centrally remove inactive (= untested) definitions.
2018-12-22 12:19:52 +05:30
! Needed to calculate Schmid matrix and rotated stiffness matrices.
hickup in documentation
2022-05-08 13:00:26 +05:30
! @details: use c/a for cF -> hP transformation
! use a_cX for cF -> cI transformation
forestprojection can be calculated centrally
2018-12-12 03:30:56 +05:30
!--------------------------------------------------------------------------------------------------
Update crystal structure name
2022-02-21 14:30:00 +05:30
subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_cF,a_cI)
clearer structure
2020-02-25 22:02:49 +05:30
Update crystal structure name
2022-02-21 14:30:00 +05:30
integer, dimension(:), intent(in) :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
Ntrans
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(3,3,sum(Ntrans)), intent(out) :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
Q, & !< Total rotation: Q = R*B
S !< Eigendeformation tensor for phase transformation
parameters should be spelled in capitals
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real(pREAL), optional, intent(in) :: &
Update crystal structure name
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cOverA, & !< c/a for target hP lattice
a_cF, & !< lattice parameter a for cF target lattice
a_cI !< lattice parameter a for cI parent lattice
clearer structure
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following naming convention
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type(tRotation) :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
R, & !< Pitsch rotation
Update crystal structure name
2022-02-21 14:30:00 +05:30
B !< Rotation of cF to Bain coordinate system
parameters should be spelled in capitals
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real(pREAL), dimension(3,3) :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
U, & !< Bain deformation
ss, sd
parameters should be spelled in capitals
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real(pREAL), dimension(3) :: &
to transpose already when constructing the interaction matrix
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x, y, z
integer :: &
i
parameters should be spelled in capitals
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real(pREAL), dimension(3+3,CF_NTRANS), parameter :: &
Update crystal structure name
2022-02-21 14:30:00 +05:30
CFTOHP_SYSTEMTRANS = reshape(real( [&
to transpose already when constructing the interaction matrix
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-2, 1, 1, 1, 1, 1, &
1,-2, 1, 1, 1, 1, &
1, 1,-2, 1, 1, 1, &
2,-1, 1, -1,-1, 1, &
-1, 2, 1, -1,-1, 1, &
-1,-1,-2, -1,-1, 1, &
-2,-1,-1, 1,-1,-1, &
1, 2,-1, 1,-1,-1, &
1,-1, 2, 1,-1,-1, &
2, 1,-1, -1, 1,-1, &
-1,-2,-1, -1, 1,-1, &
-1, 1, 2, -1, 1,-1 &
parameters should be spelled in capitals
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],pREAL),shape(CFTOHP_SYSTEMTRANS))
output info about used slip/twin systems
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parameters should be spelled in capitals
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real(pREAL), dimension(4,cF_Ntrans), parameter :: &
Marc precision handling
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CFTOCI_SYSTEMTRANS = real(reshape([&
to transpose already when constructing the interaction matrix
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0.0, 1.0, 0.0, 10.26, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3)
getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
0.0,-1.0, 0.0, 10.26, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
0.0, 0.0, 1.0, 10.26, &
getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
0.0, 0.0,-1.0, 10.26, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1.0, 0.0, 0.0, 10.26, &
getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
-1.0, 0.0, 0.0, 10.26, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
0.0, 0.0, 1.0, 10.26, &
getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
0.0, 0.0,-1.0, 10.26, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1.0, 0.0, 0.0, 10.26, &
getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
-1.0, 0.0, 0.0, 10.26, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
0.0, 1.0, 0.0, 10.26, &
getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
0.0,-1.0, 0.0, 10.26 &
parameters should be spelled in capitals
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],shape(CFTOCI_SYSTEMTRANS)),pREAL)
clearer structure
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Update crystal structure name
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integer, dimension(9,cF_Ntrans), parameter :: &
CFTOCI_BAINVARIANT = reshape( [&
to transpose already when constructing the interaction matrix
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1, 0, 0, 0, 1, 0, 0, 0, 1, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3)
1, 0, 0, 0, 1, 0, 0, 0, 1, &
1, 0, 0, 0, 1, 0, 0, 0, 1, &
1, 0, 0, 0, 1, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 1, 0, 1, 0, 0, 0, 0, 1, &
0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0, &
0, 0, 1, 1, 0, 0, 0, 1, 0 &
Update crystal structure name
2022-02-21 14:30:00 +05:30
],shape(CFTOCI_BAINVARIANT))
clearer structure
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parameters should be spelled in capitals
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real(pREAL), dimension(4,cF_Ntrans), parameter :: &
Marc precision handling
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CFTOCI_BAINROT = real(reshape([&
Update crystal structure name
2022-02-21 14:30:00 +05:30
1.0, 0.0, 0.0, 45.0, & ! Rotate cF austensite to bain variant
to transpose already when constructing the interaction matrix
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1.0, 0.0, 0.0, 45.0, &
1.0, 0.0, 0.0, 45.0, &
1.0, 0.0, 0.0, 45.0, &
0.0, 1.0, 0.0, 45.0, &
0.0, 1.0, 0.0, 45.0, &
0.0, 1.0, 0.0, 45.0, &
0.0, 1.0, 0.0, 45.0, &
0.0, 0.0, 1.0, 45.0, &
0.0, 0.0, 1.0, 45.0, &
0.0, 0.0, 1.0, 45.0, &
0.0, 0.0, 1.0, 45.0 &
parameters should be spelled in capitals
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],shape(CFTOCI_BAINROT)),pREAL)
clearer structure
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Update crystal structure name
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if (present(a_cI) .and. present(a_cF)) then
to transpose already when constructing the interaction matrix
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do i = 1,sum(Ntrans)
Update crystal structure name
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call R%fromAxisAngle(CFTOCI_SYSTEMTRANS(:,i),degrees=.true.,P=1)
call B%fromAxisAngle(CFTOCI_BAINROT(:,i), degrees=.true.,P=1)
parameters should be spelled in capitals
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x = real(CFTOCI_BAINVARIANT(1:3,i),pREAL)
y = real(CFTOCI_BAINVARIANT(4:6,i),pREAL)
z = real(CFTOCI_BAINVARIANT(7:9,i),pREAL)
Update crystal structure name
2022-02-21 14:30:00 +05:30
parameters should be spelled in capitals
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U = (a_cI/a_cF) * (math_outer(x,x) + (math_outer(y,y)+math_outer(z,z)) * sqrt(2.0_pREAL))
same names as in python
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Q(1:3,1:3,i) = matmul(R%asMatrix(),B%asMatrix())
S(1:3,1:3,i) = matmul(R%asMatrix(),U) - MATH_I3
consistent variants including space
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end do
more systematic handling of bcc/hcp case
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else if (present(cOverA)) then
to transpose already when constructing the interaction matrix
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ss = MATH_I3
sd = MATH_I3
parameters should be spelled in capitals
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ss(1,3) = sqrt(2.0_pREAL)/4.0_pREAL
sd(3,3) = cOverA/sqrt(8.0_pREAL/3.0_pREAL)
clearer structure
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to transpose already when constructing the interaction matrix
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do i = 1,sum(Ntrans)
Update crystal structure name
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x = CFTOHP_SYSTEMTRANS(1:3,i)/norm2(CFTOHP_SYSTEMTRANS(1:3,i))
z = CFTOHP_SYSTEMTRANS(4:6,i)/norm2(CFTOHP_SYSTEMTRANS(4:6,i))
to transpose already when constructing the interaction matrix
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y = -math_cross(x,z)
Q(1:3,1,i) = x
Q(1:3,2,i) = y
Q(1:3,3,i) = z
S(1:3,1:3,i) = matmul(Q(1:3,1:3,i), matmul(matmul(sd,ss), transpose(Q(1:3,1:3,i)))) - MATH_I3 ! ToDo: This is of interest for the Schmid matrix only
Merge remote-tracking branch 'origin/development' into dislotwin-fix-TWIP-TRIP
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end do
to transpose already when constructing the interaction matrix
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else
more error checking
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call IO_error(132,ext_msg='buildTransformationSystem')
Merge remote-tracking branch 'origin/development' into dislotwin-fix-TWIP-TRIP
2022-02-11 10:35:09 +05:30
end if
getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
trans systems now handled centrally remove inactive (= untested) definitions.
2018-12-22 12:19:52 +05:30
end subroutine buildTransformationSystem
get labels of slip and twin systems this info is for HDF5 output
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!--------------------------------------------------------------------------------------------------
!> @brief select active systems as strings
!--------------------------------------------------------------------------------------------------
cleaning
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function getlabels(active,potential,system) result(labels)
clearer structure
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we consider indvidual systems, not families
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integer, dimension(:), intent(in) :: &
active, & !< # of active systems per family
potential !< # of potential systems per family
parameters should be spelled in capitals
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real(pREAL), dimension(:,:), intent(in) :: &
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
system
character(len=:), dimension(:), allocatable :: labels
character(len=:), allocatable :: label
clearer structure
2020-02-25 22:02:49 +05:30
integer :: i,j
get labels of slip and twin systems this info is for HDF5 output
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integer :: &
a, & !< index of active system
typo!
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p, & !< index in potential system matrix
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
f, & !< index of my family
s !< index of my system in current family
i = 2*size(system,1) + (size(system,1) - 2) + 4 ! 2 letters per index + spaces + brackets
allocate(character(len=i) :: labels(sum(active)), label)
clearer structure
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get labels of slip and twin systems this info is for HDF5 output
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a = 0
activeFamilies: do f = 1,size(active,1)
activeSystems: do s = 1,active(f)
a = a + 1
p = sum(potential(1:f-1))+s
clearer structure
2020-02-25 22:02:49 +05:30
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
i = 1
we consider indvidual systems, not families
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label(i:i) = '['
get labels of slip and twin systems this info is for HDF5 output
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direction: do j = 1, size(system,1)/2
more explicit and flexible
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write(label(i+1:i+2),'(I2.1)') int(system(j,p))
get labels of slip and twin systems this info is for HDF5 output
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label(i+3:i+3) = ' '
i = i + 3
consistent variants including space
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end do direction
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
label(i:i) = ']'
clearer structure
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get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
i = i +1
we consider indvidual systems, not families
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label(i:i) = '('
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
normal: do j = size(system,1)/2+1, size(system,1)
more explicit and flexible
2020-03-13 12:31:25 +05:30
write(label(i+1:i+2),'(I2.1)') int(system(j,p))
get labels of slip and twin systems this info is for HDF5 output
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label(i+3:i+3) = ' '
i = i + 3
consistent variants including space
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end do normal
get labels of slip and twin systems this info is for HDF5 output
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label(i:i) = ')'
clearer structure
2020-02-25 22:02:49 +05:30
handle twin and slip systems
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labels(a) = label
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
consistent variants including space
2022-06-09 02:36:01 +05:30
end do activeSystems
end do activeFamilies
clearer structure
2020-02-25 22:02:49 +05:30
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
end function getlabels
more explicit and flexible
2020-03-13 12:31:25 +05:30
!--------------------------------------------------------------------------------------------------
!> @brief Equivalent Poisson's ratio (ν)
!> @details https://doi.org/10.1143/JPSJ.20.635
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
pure function crystal_isotropic_nu(C,assumption,lattice) result(nu)
more explicit and flexible
2020-03-13 12:31:25 +05:30
parameters should be spelled in capitals
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real(pREAL), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation)
have isostrain/stress replace voigt/reuss
2022-11-30 01:26:13 +05:30
character(len=*), intent(in) :: assumption !< Assumption (isostrain = 'Voigt', isostress = 'Reuss')
lattice is an optional parameter; argument order changed to reflect that
2022-12-06 23:21:35 +05:30
character(len=*), optional, intent(in) :: lattice
parameters should be spelled in capitals
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real(pREAL) :: nu
using central functionality
2020-12-28 15:33:29 +05:30
parameters should be spelled in capitals
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real(pREAL) :: K, mu
lattice is an optional parameter; argument order changed to reflect that
2022-12-06 23:21:35 +05:30
logical :: error
parameters should be spelled in capitals
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real(pREAL), dimension(6,6) :: S
more explicit and flexible
2020-03-13 12:31:25 +05:30
using central functionality
2020-12-28 15:33:29 +05:30
have isostrain/stress replace voigt/reuss
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if (IO_lc(assumption) == 'isostrain') then
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
K = sum(C(1:3,1:3)) / 9.0_pREAL
have isostrain/stress replace voigt/reuss
2022-11-30 01:26:13 +05:30
elseif (IO_lc(assumption) == 'isostress') then
more explicit and flexible
2020-03-13 12:31:25 +05:30
call math_invert(S,error,C)
polish
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if (error) error stop 'matrix inversion failed'
parameters should be spelled in capitals
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K = 1.0_pREAL / sum(S(1:3,1:3))
more explicit and flexible
2020-03-13 12:31:25 +05:30
else
use Fortran internals for error handling
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error stop 'invalid assumption'
consistent variants including space
2022-06-09 02:36:01 +05:30
end if
more explicit and flexible
2020-03-13 12:31:25 +05:30
consistent naming with Python module
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mu = crystal_isotropic_mu(C,assumption,lattice)
parameters should be spelled in capitals
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nu = (1.5_pREAL*K-mu)/(3.0_pREAL*K+mu)
more explicit and flexible
2020-03-13 12:31:25 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_isotropic_nu
more explicit and flexible
2020-03-13 12:31:25 +05:30
!--------------------------------------------------------------------------------------------------
!> @brief Equivalent shear modulus (μ)
!> @details https://doi.org/10.1143/JPSJ.20.635
calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
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!> @details Nonlinear Mechanics of Crystals 10.1007/978-94-007-0350-6, pp 563
more explicit and flexible
2020-03-13 12:31:25 +05:30
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
pure function crystal_isotropic_mu(C,assumption,lattice) result(mu)
more explicit and flexible
2020-03-13 12:31:25 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation)
have isostrain/stress replace voigt/reuss
2022-11-30 01:26:13 +05:30
character(len=*), intent(in) :: assumption !< Assumption (isostrain = 'Voigt', isostress = 'Reuss')
lattice is an optional parameter; argument order changed to reflect that
2022-12-06 23:21:35 +05:30
character(len=*), optional, intent(in) :: lattice
parameters should be spelled in capitals
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real(pREAL) :: mu
using central functionality
2020-12-28 15:33:29 +05:30
lattice is an optional parameter; argument order changed to reflect that
2022-12-06 23:21:35 +05:30
logical :: error
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(6,6) :: S
using central functionality
2020-12-28 15:33:29 +05:30
have isostrain/stress replace voigt/reuss
2022-11-30 01:26:13 +05:30
if (IO_lc(assumption) == 'isostrain') then
Resolve "function to handle default of optional arguments"
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select case(misc_optional(lattice,''))
calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
2022-11-12 04:33:30 +05:30
case('cF','cI')
parameters should be spelled in capitals
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mu = ( C(1,1) - C(1,2) + C(4,4)*3.0_pREAL) / 5.0_pREAL
calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
2022-11-12 04:33:30 +05:30
case default
mu = ( C(1,1)+C(2,2)+C(3,3) &
lattice is an optional parameter; argument order changed to reflect that
2022-12-06 23:21:35 +05:30
- C(1,2)-C(2,3)-C(1,3) &
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
+(C(4,4)+C(5,5)+C(6,6)) * 3.0_pREAL &
) / 15.0_pREAL
calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
2022-11-12 04:33:30 +05:30
end select
have isostrain/stress replace voigt/reuss
2022-11-30 01:26:13 +05:30
elseif (IO_lc(assumption) == 'isostress') then
Resolve "function to handle default of optional arguments"
2023-02-19 02:00:57 +05:30
select case(misc_optional(lattice,''))
calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
2022-11-12 04:33:30 +05:30
case('cF','cI')
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
mu = 5.0_pREAL &
/ (4.0_pREAL/(C(1,1)-C(1,2)) + 3.0_pREAL/C(4,4))
calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
2022-11-12 04:33:30 +05:30
case default
call math_invert(S,error,C)
if (error) error stop 'matrix inversion failed'
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
mu = 15.0_pREAL &
/ (4.0_pREAL*(S(1,1)+S(2,2)+S(3,3)-S(1,2)-S(2,3)-S(1,3)) + 3.0_pREAL*(S(4,4)+S(5,5)+S(6,6)))
calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
2022-11-12 04:33:30 +05:30
end select
more explicit and flexible
2020-03-13 12:31:25 +05:30
else
use Fortran internals for error handling
2020-11-11 20:27:05 +05:30
error stop 'invalid assumption'
consistent variants including space
2022-06-09 02:36:01 +05:30
end if
more explicit and flexible
2020-03-13 12:31:25 +05:30
consistent naming with Python module
2023-07-15 23:58:57 +05:30
end function crystal_isotropic_mu
more explicit and flexible
2020-03-13 12:31:25 +05:30
use centralized (and tested) funtionality
2020-03-14 21:59:08 +05:30
!--------------------------------------------------------------------------------------------------
consistent naming with Python module
2023-07-15 23:58:57 +05:30
!> @brief Check correctness of some crystal functions.
use centralized (and tested) funtionality
2020-03-14 21:59:08 +05:30
!--------------------------------------------------------------------------------------------------
more reasonable name
2020-05-16 20:35:03 +05:30
subroutine selfTest
use centralized (and tested) funtionality
2020-03-14 21:59:08 +05:30
parameters should be spelled in capitals
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real(pREAL), dimension(:,:,:), allocatable :: CoSy
real(pREAL), dimension(:,:), allocatable :: system
use centralized (and tested) funtionality
2020-03-14 21:59:08 +05:30
parameters should be spelled in capitals
2023-06-04 10:52:25 +05:30
real(pREAL), dimension(6,6) :: C, C_cF, C_cI, C_hP, C_tI
real(pREAL), dimension(3,3) :: T, T_cF, T_cI, T_hP, T_tI
real(pREAL), dimension(2) :: r
real(pREAL) :: lambda
potentially less error prone (and easier to read)
2021-05-24 20:47:27 +05:30
integer :: i
fixed symmetry handling - ort not tested, no examples, no documentation => removed - aP is the opposite of isotropic => removed isostropic materials can be easily specified as cI or cF, using C_44 = 1/2 * (C_11 - C_12). Acceptable extra effort for special use case orthorhombic can be easily implemented if needed, but needs test, documentation, and examples
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use centralized (and tested) funtionality
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call random_number(r)
parameters should be spelled in capitals
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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,'cF',0.0_pREAL)
polish
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if (any(dNeq(CoSy(1:3,1:3,1),math_I3))) error stop 'buildCoordinateSystem'
use centralized (and tested) funtionality
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potentially less error prone (and easier to read)
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do i = 1, 10
call random_number(C)
consistent naming with Python module
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C_cF = crystal_symmetrize_C66(C,'cI')
C_cI = crystal_symmetrize_C66(C,'cF')
C_hP = crystal_symmetrize_C66(C,'hP')
C_tI = crystal_symmetrize_C66(C,'tI')
ensuring correct lattice symmetries
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if (any(dNeq(C_cI,transpose(C_cF)))) error stop 'SymmetryC66/cI-cF'
if (any(dNeq(C_cF,transpose(C_cI)))) error stop 'SymmetryC66/cF-cI'
if (any(dNeq(C_hP,transpose(C_hP)))) error stop 'SymmetryC66/hP'
if (any(dNeq(C_tI,transpose(C_tI)))) error stop 'SymmetryC66/tI'
if (any(dNeq(C(1,1),[C_cF(1,1),C_cF(2,2),C_cF(3,3)]))) error stop 'SymmetryC_11-22-33/c'
if (any(dNeq(C(1,2),[C_cF(1,2),C_cF(1,3),C_cF(2,3)]))) error stop 'SymmetryC_12-13-23/c'
if (any(dNeq(C(4,4),[C_cF(4,4),C_cF(5,5),C_cF(6,6)]))) error stop 'SymmetryC_44-55-66/c'
if (any(dNeq(C(1,1),[C_hP(1,1),C_hP(2,2)]))) error stop 'SymmetryC_11-22/hP'
if (any(dNeq(C(1,3),[C_hP(1,3),C_hP(2,3)]))) error stop 'SymmetryC_13-23/hP'
if (any(dNeq(C(4,4),[C_hP(4,4),C_hP(5,5)]))) error stop 'SymmetryC_44-55/hP'
if (any(dNeq(C(1,1),[C_tI(1,1),C_tI(2,2)]))) error stop 'SymmetryC_11-22/tI'
if (any(dNeq(C(1,3),[C_tI(1,3),C_tI(2,3)]))) error stop 'SymmetryC_13-23/tI'
if (any(dNeq(C(4,4),[C_tI(4,4),C_tI(5,5)]))) error stop 'SymmetryC_44-55/tI'
call random_number(T)
consistent naming with Python module
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T_cF = crystal_symmetrize_33(T,'cI')
T_cI = crystal_symmetrize_33(T,'cF')
T_hP = crystal_symmetrize_33(T,'hP')
T_tI = crystal_symmetrize_33(T,'tI')
ensuring correct lattice symmetries
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parameters should be spelled in capitals
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if (any(dNeq0(T_cF) .and. math_I3<1.0_pREAL)) error stop 'Symmetry33/c'
if (any(dNeq0(T_hP) .and. math_I3<1.0_pREAL)) error stop 'Symmetry33/hP'
if (any(dNeq0(T_tI) .and. math_I3<1.0_pREAL)) error stop 'Symmetry33/tI'
ensuring correct lattice symmetries
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if (any(dNeq(T(1,1),[T_cI(1,1),T_cI(2,2),T_cI(3,3)]))) error stop 'Symmetry33_11-22-33/c'
if (any(dNeq(T(1,1),[T_hP(1,1),T_hP(2,2)]))) error stop 'Symmetry33_11-22/hP'
tI symmetry of 2nd order tensor is equivalent to hP
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if (any(dNeq(T(1,1),[T_tI(1,1),T_tI(2,2)]))) error stop 'Symmetry33_11-22/tI'
ensuring correct lattice symmetries
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consistent variants including space
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end do
potentially less error prone (and easier to read)
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use centralized (and tested) funtionality
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call random_number(C)
parameters should be spelled in capitals
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C(1,1) = C(1,1) + C(1,2) + 0.1_pREAL
calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
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C(1,3) = C(1,2)
have isostrain/stress replace voigt/reuss
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C(3,3) = C(1,1)
parameters should be spelled in capitals
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C(4,4) = 0.5_pREAL * (C(1,1) - C(1,2))
calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
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C(6,6) = C(4,4)
consistent naming with Python module
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C_cI = crystal_symmetrize_C66(C,'cI')
if (dNeq(C_cI(4,4),crystal_isotropic_mu(C_cI,'isostrain','cI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/cI'
if (dNeq(C_cI(4,4),crystal_isotropic_mu(C_cI,'isostress','cI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/cI'
calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
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lambda = C_cI(1,2)
consistent naming with Python module
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if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_cI,'isostrain','cI')), &
crystal_isotropic_nu(C_cI,'isostrain','cI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/cI'
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_cI,'isostress','cI')), &
crystal_isotropic_nu(C_cI,'isostress','cI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/cI'
calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
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consistent naming with Python module
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C_hP = crystal_symmetrize_C66(C,'hP')
if (dNeq(C(4,4),crystal_isotropic_mu(C_hP,'isostrain','hP'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/hP'
if (dNeq(C(4,4),crystal_isotropic_mu(C_hP,'isostress','hP'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/hP'
have isostrain/stress replace voigt/reuss
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calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
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lambda = C_hP(1,2)
consistent naming with Python module
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if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_hP,'isostrain','hP')), &
crystal_isotropic_nu(C_hP,'isostrain','hP'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/hP'
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_hP,'isostress','hP')), &
crystal_isotropic_nu(C_hP,'isostress','hP'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/hP'
calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
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consistent naming with Python module
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C_tI = crystal_symmetrize_C66(C,'tI')
if (dNeq(C(6,6),crystal_isotropic_mu(C_tI,'isostrain','tI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/tI'
if (dNeq(C(6,6),crystal_isotropic_mu(C_tI,'isostress','tI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/tI'
calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
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lambda = C_tI(1,2)
consistent naming with Python module
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if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_tI,'isostrain','tI')), &
crystal_isotropic_nu(C_tI,'isostrain','tI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/tI'
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_tI,'isostress','tI')), &
crystal_isotropic_nu(C_tI,'isostress','tI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/tI'
calculation of shear modulus for cubic crystals can be simplifieid, tests added for different crystal symmetries
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testing equivalence of different code branches for imposed cubic symmetry
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call random_number(C)
consistent naming with Python module
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C = crystal_symmetrize_C66(C+math_eye(6),'cI')
if (dNeq(crystal_isotropic_mu(C,'isostrain','cI'), crystal_isotropic_mu(C,'isostrain','hP'), 1.0e-12_pREAL)) &
testing equivalence of different code branches for imposed cubic symmetry
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error stop 'isotropic_mu/isostrain/cI-hP'
consistent naming with Python module
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if (dNeq(crystal_isotropic_nu(C,'isostrain','cF'), crystal_isotropic_nu(C,'isostrain','cI'), 1.0e-12_pREAL)) &
testing equivalence of different code branches for imposed cubic symmetry
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error stop 'isotropic_nu/isostrain/cF-tI'
consistent naming with Python module
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if (dNeq(crystal_isotropic_mu(C,'isostress','cI'), crystal_isotropic_mu(C,'isostress'), 1.0e-12_pREAL)) &
testing equivalence of different code branches for imposed cubic symmetry
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error stop 'isotropic_mu/isostress/cI-hP'
consistent naming with Python module
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if (dNeq(crystal_isotropic_nu(C,'isostress','cF'), crystal_isotropic_nu(C,'isostress'), 1.0e-12_pREAL)) &
testing equivalence of different code branches for imposed cubic symmetry
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error stop 'isotropic_nu/isostress/cF-tI'
use centralized (and tested) funtionality
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more reasonable name
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end subroutine selfTest
use centralized (and tested) funtionality
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consistent naming with Python module
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end module crystal