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DAMASK_EICMD/src/lattice.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
polished sanity checks + documentation
2018-12-12 04:59:19 +05:30
!> @brief contains lattice structure 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
!--------------------------------------------------------------------------------------------------
module lattice
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
use prec
use IO
use config
use math
getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
use rotations
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
implicit none
private
clearer structure
2020-02-25 22:02:49 +05:30
Fixed issue with previous commit
2014-08-14 17:51:51 +05:30
!--------------------------------------------------------------------------------------------------
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
! face centered cubic (cF)
compiler can do the counting
2020-03-29 22:47:24 +05:30
integer, dimension(*), parameter :: &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
FCC_NSLIPSYSTEM = [12, 6] !< # of slip systems per family for fcc
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 :: &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
FCC_NTWINSYSTEM = [12] !< # of twin systems per family for fcc
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 :: &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
FCC_NTRANSSYSTEM = [12] !< # of transformation systems per family for fcc
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 :: &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
FCC_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for fcc
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 :: &
PGI does not allow sum in init for parameter
2020-01-04 05:34:20 +05:30
#ifndef __PGI
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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FCC_NSLIP = sum(FCC_NSLIPSYSTEM), & !< total # of slip systems for fcc
FCC_NTWIN = sum(FCC_NTWINSYSTEM), & !< total # of twin systems for fcc
FCC_NTRANS = sum(FCC_NTRANSSYSTEM), & !< total # of transformation systems for fcc
FCC_NCLEAVAGE = sum(FCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for fcc
PGI does not allow sum in init for parameter
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#else
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
FCC_NSLIP = 18, &
FCC_NTWIN = 12, &
FCC_NTRANS = 12, &
FCC_NCLEAVAGE = 3
PGI does not allow sum in init for parameter
2020-01-04 05:34:20 +05:30
#endif
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
real(pReal), dimension(3+3,FCC_NSLIP), parameter :: &
FCC_SYSTEMSLIP = reshape(real([&
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
! Slip direction Plane normal ! SCHMID-BOAS notation
0, 1,-1, 1, 1, 1, & ! B2
-1, 0, 1, 1, 1, 1, & ! B4
1,-1, 0, 1, 1, 1, & ! B5
0,-1,-1, -1,-1, 1, & ! C1
1, 0, 1, -1,-1, 1, & ! C3
-1, 1, 0, -1,-1, 1, & ! C5
0,-1, 1, 1,-1,-1, & ! A2
-1, 0,-1, 1,-1,-1, & ! A3
1, 1, 0, 1,-1,-1, & ! A6
0, 1, 1, -1, 1,-1, & ! D1
1, 0,-1, -1, 1,-1, & ! D4
-1,-1, 0, -1, 1,-1, & ! D6
! Slip system <110>{110}
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 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
],pReal),shape(FCC_SYSTEMSLIP)) !< Slip system <110>{111} directions. Sorted according to Eisenlohr & Hantcherli
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
real(pReal), dimension(3+3,FCC_NTWIN), parameter :: &
FCC_SYSTEMTWIN = reshape(real( [&
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
-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 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
],pReal),shape(FCC_SYSTEMTWIN)) !< Twin system <112>{111} directions. Sorted according to Eisenlohr & Hantcherli
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(2,FCC_NTWIN), parameter, public :: &
lattice_FCC_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 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
],shape(lattice_FCC_TWINNUCLEATIONSLIPPAIR))
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
real(pReal), dimension(3+3,FCC_NCLEAVAGE), parameter :: &
FCC_SYSTEMCLEAVAGE = reshape(real([&
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
! Cleavage direction Plane normal
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 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
],pReal),shape(FCC_SYSTEMCLEAVAGE))
clearer structure
2020-02-25 22:02:49 +05:30
Fixed issue with previous commit
2014-08-14 17:51:51 +05:30
!--------------------------------------------------------------------------------------------------
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
! body centered cubic (cI)
compiler can do the counting
2020-03-29 22:47:24 +05:30
integer, dimension(*), parameter :: &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
BCC_NSLIPSYSTEM = [12, 12] !< # of slip systems per family for bcc
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 :: &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
BCC_NTWINSYSTEM = [12] !< # of twin systems per family for bcc
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 :: &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
BCC_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for bcc
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 :: &
PGI does not allow sum in init for parameter
2020-01-04 05:34:20 +05:30
#ifndef __PGI
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
BCC_NSLIP = sum(BCC_NSLIPSYSTEM), & !< total # of slip systems for bcc
BCC_NTWIN = sum(BCC_NTWINSYSTEM), & !< total # of twin systems for bcc
BCC_NCLEAVAGE = sum(BCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for bcc
PGI does not allow sum in init for parameter
2020-01-04 05:34:20 +05:30
#else
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
BCC_NSLIP = 24, &
BCC_NTWIN = 12, &
BCC_NCLEAVAGE = 3
PGI does not allow sum in init for parameter
2020-01-04 05:34:20 +05:30
#endif
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
real(pReal), dimension(3+3,BCC_NSLIP), parameter :: &
BCC_SYSTEMSLIP = reshape(real([&
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
! Slip direction Plane normal
! Slip system <111>{110}
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, &
! Slip system <111>{112}
-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 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
],pReal),shape(BCC_SYSTEMSLIP))
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
real(pReal), dimension(3+3,BCC_NTWIN), parameter :: &
BCC_SYSTEMTWIN = reshape(real([&
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
! Twin system <111>{112}
-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 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
],pReal),shape(BCC_SYSTEMTWIN))
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
real(pReal), dimension(3+3,BCC_NCLEAVAGE), parameter :: &
BCC_SYSTEMCLEAVAGE = reshape(real([&
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
! Cleavage direction Plane normal
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 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
],pReal),shape(BCC_SYSTEMCLEAVAGE))
clearer structure
2020-02-25 22:02:49 +05:30
Fixed issue with previous commit
2014-08-14 17:51:51 +05:30
!--------------------------------------------------------------------------------------------------
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
! hexagonal (hP)
compiler can do the counting
2020-03-29 22:47:24 +05:30
integer, dimension(*), parameter :: &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
HEX_NSLIPSYSTEM = [3, 3, 3, 6, 12, 6] !< # of slip systems per family for hex
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 :: &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
HEX_NTWINSYSTEM = [6, 6, 6, 6] !< # of slip systems per family for hex
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 :: &
PGI does not allow sum in init for parameter
2020-01-04 05:34:20 +05:30
#ifndef __PGI
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
HEX_NSLIP = sum(HEX_NSLIPSYSTEM), & !< total # of slip systems for hex
HEX_NTWIN = sum(HEX_NTWINSYSTEM) !< total # of twin systems for hex
PGI does not allow sum in init for parameter
2020-01-04 05:34:20 +05:30
#else
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
HEX_NSLIP = 33, &
HEX_NTWIN = 24
PGI does not allow sum in init for parameter
2020-01-04 05:34:20 +05:30
#endif
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
real(pReal), dimension(4+4,HEX_NSLIP), parameter :: &
HEX_SYSTEMSLIP = reshape(real([&
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
! Slip direction Plane normal
more useful order
2019-10-07 21:34:29 +05:30
! Basal systems <-1-1.0>{00.1} (independent of c/a-ratio, Bravais notation (4 coordinate base))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
2, -1, -1, 0, 0, 0, 0, 1, &
-1, 2, -1, 0, 0, 0, 0, 1, &
-1, -1, 2, 0, 0, 0, 0, 1, &
more useful order
2019-10-07 21:34:29 +05:30
! 1st type prismatic systems <-1-1.0>{1-1.0} (independent of c/a-ratio)
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
2, -1, -1, 0, 0, 1, -1, 0, &
-1, 2, -1, 0, -1, 0, 1, 0, &
-1, -1, 2, 0, 1, -1, 0, 0, &
more useful order
2019-10-07 21:34:29 +05:30
! 2nd type prismatic systems <-11.0>{11.0} -- a slip; plane normals independent of c/a-ratio
-1, 1, 0, 0, 1, 1, -2, 0, &
0, -1, 1, 0, -2, 1, 1, 0, &
1, 0, -1, 0, 1, -2, 1, 0, &
! 1st type 1st order pyramidal systems <-1-1.0>{-11.1} -- plane normals depend on the c/a-ratio
-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, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
! pyramidal system: c+a slip <11.3>{-10.1} -- plane normals depend on the c/a-ratio
-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, &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
! pyramidal system: c+a slip <11.3>{-1-1.2} -- as for hexagonal ice (Castelnau et al. 1996, similar to twin system found below)
clearer structure
2020-02-25 22:02:49 +05:30
-1, -1, 2, 3, 1, 1, -2, 2, & ! <11.3>{-1-1.2} shear = 2((c/a)^2-2)/(3 c/a)
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 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
],pReal),shape(HEX_SYSTEMSLIP)) !< slip systems for hex, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
real(pReal), dimension(4+4,HEX_NTWIN), parameter :: &
HEX_SYSTEMTWIN = reshape(real([&
more useful order
2019-10-07 21:34:29 +05:30
! Compression or Tension = f(twinning shear=f(c/a)) for each metal ! (according to Yoo 1981)
-1, 0, 1, 1, 1, 0, -1, 2, & ! <-10.1>{10.2} shear = (3-(c/a)^2)/(sqrt(3) c/a)
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, &
Fixed issue with previous commit
2014-08-14 17:51:51 +05:30
!
more useful order
2019-10-07 21:34:29 +05:30
-1, -1, 2, 6, 1, 1, -2, 1, & ! <11.6>{-1-1.1} shear = 1/(c/a)
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, &
Fixed issue with previous commit
2014-08-14 17:51:51 +05:30
!
more useful order
2019-10-07 21:34:29 +05:30
1, 0, -1, -2, 1, 0, -1, 1, & ! <10.-2>{10.1} shear = (4(c/a)^2-9)/(4 sqrt(3) c/a)
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, &
Fixed issue with previous commit
2014-08-14 17:51:51 +05:30
!
more useful order
2019-10-07 21:34:29 +05:30
1, 1, -2, -3, 1, 1, -2, 2, & ! <11.-3>{11.2} shear = 2((c/a)^2-2)/(3 c/a)
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
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-1, -1, 2, -3, -1, -1, 2, 2, &
to transpose already when constructing the interaction matrix
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1, -2, 1, -3, 1, -2, 1, 2, &
more useful order
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2, -1, -1, -3, 2, -1, -1, 2 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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],pReal),shape(HEX_SYSTEMTWIN)) !< twin systems for hex, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
clearer structure
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added lattice for (bct) beta- Sn.
2015-06-27 20:25:30 +05:30
!--------------------------------------------------------------------------------------------------
using consistent names for Bravais lattice in Fortran and Python
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! body centered tetragonal (tI)
compiler can do the counting
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integer, dimension(*), parameter :: &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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BCT_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ] !< # of slip systems per family for bct (Sn) Bieler J. Electr Mater 2009
clearer structure
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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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integer, parameter :: &
PGI does not allow sum in init for parameter
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#ifndef __PGI
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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BCT_NSLIP = sum(BCT_NSLIPSYSTEM) !< total # of slip systems for bct
PGI does not allow sum in init for parameter
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#else
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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BCT_NSLIP = 52
PGI does not allow sum in init for parameter
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#endif
clearer structure
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no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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real(pReal), dimension(3+3,BCT_NSLIP), parameter :: &
BCT_SYSTEMSLIP = reshape(real([&
to transpose already when constructing the interaction matrix
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! Slip direction Plane normal
! Slip family 1 {100)<001] (Bravais notation {hkl)<uvw] for bct c/a = 0.5456)
0, 0, 1, 1, 0, 0, &
0, 0, 1, 0, 1, 0, &
! Slip family 2 {110)<001]
0, 0, 1, 1, 1, 0, &
0, 0, 1, -1, 1, 0, &
! slip family 3 {100)<010]
0, 1, 0, 1, 0, 0, &
1, 0, 0, 0, 1, 0, &
! Slip family 4 {110)<1-11]/2
1,-1, 1, 1, 1, 0, &
1,-1,-1, 1, 1, 0, &
-1,-1,-1, -1, 1, 0, &
-1,-1, 1, -1, 1, 0, &
! Slip family 5 {110)<1-10]
1, -1, 0, 1, 1, 0, &
1, 1, 0, 1,-1, 0, &
! Slip family 6 {100)<011]
0, 1, 1, 1, 0, 0, &
0,-1, 1, 1, 0, 0, &
-1, 0, 1, 0, 1, 0, &
1, 0, 1, 0, 1, 0, &
! Slip family 7 {001)<010]
0, 1, 0, 0, 0, 1, &
1, 0, 0, 0, 0, 1, &
! Slip family 8 {001)<110]
1, 1, 0, 0, 0, 1, &
-1, 1, 0, 0, 0, 1, &
! Slip family 9 {011)<01-1]
0, 1,-1, 0, 1, 1, &
0,-1,-1, 0,-1, 1, &
-1, 0,-1, -1, 0, 1, &
1, 0,-1, 1, 0, 1, &
! Slip family 10 {011)<1-11]/2
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, &
! Slip family 11 {011)<100]
1, 0, 0, 0, 1, 1, &
1, 0, 0, 0, 1,-1, &
0, 1, 0, 1, 0, 1, &
0, 1, 0, 1, 0,-1, &
! Slip family 12 {211)<01-1]
0, 1,-1, 2, 1, 1, &
0,-1,-1, 2,-1, 1, &
1, 0,-1, 1, 2, 1, &
-1, 0,-1, -1, 2, 1, &
0, 1,-1, -2, 1, 1, &
0,-1,-1, -2,-1, 1, &
-1, 0,-1, -1,-2, 1, &
1, 0,-1, 1,-2, 1, &
! Slip family 13 {211)<-111]/2
-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 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
],pReal),shape(BCT_SYSTEMSLIP)) !< slip systems for bct sorted by Bieler
clearer structure
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introduced crystallographic cleavage systems for each lattice type FCC: (100) and (111) planes BCC: (100) and (110) planes HCP: (0001) planes iso/orthotropic: (100) planes
2014-10-28 23:35:51 +05:30
!--------------------------------------------------------------------------------------------------
using consistent names for Bravais lattice in Fortran and Python
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! orthorhombic primitive (oP)
compiler can do the counting
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integer, dimension(*), parameter :: &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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ORT_NCLEAVAGESYSTEM = [1, 1, 1] !< # of cleavage systems per family for ortho
clearer structure
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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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integer, parameter :: &
PGI does not allow sum in init for parameter
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#ifndef __PGI
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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ORT_NCLEAVAGE = sum(ORT_NCLEAVAGESYSTEM) !< total # of cleavage systems for ortho
PGI does not allow sum in init for parameter
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#else
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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ORT_NCLEAVAGE = 3
PGI does not allow sum in init for parameter
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#endif
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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real(pReal), dimension(3+3,ORT_NCLEAVAGE), parameter :: &
ORT_SYSTEMCLEAVAGE = reshape(real([&
to transpose already when constructing the interaction matrix
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! Cleavage direction Plane normal
0, 1, 0, 1, 0, 0, &
0, 0, 1, 0, 1, 0, &
1, 0, 0, 0, 0, 1 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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],pReal),shape(ORT_SYSTEMCLEAVAGE))
clearer structure
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constants/parameters in capitals
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enum, bind(c); enumerator :: &
lattice_UNDEFINED_ID, &
lattice_ISO_ID, &
lattice_FCC_ID, &
lattice_BCC_ID, &
lattice_BCT_ID, &
lattice_HEX_ID, &
lattice_ORT_ID
to transpose already when constructing the interaction matrix
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end enum
clearer structure
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polishing/sorting
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! SHOULD NOT BE PART OF LATTICE BEGIN
polishing
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real(pReal), dimension(:), allocatable, public, protected :: &
lattice_mu, lattice_nu, &
applied to lattice variables
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lattice_M, &
lattice_rho, &
lattice_c_p
polishing
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real(pReal), dimension(:,:,:), allocatable, public, protected :: &
lattice_C66, &
applied to lattice variables
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lattice_K, &
lattice_D
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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integer(kind(lattice_UNDEFINED_ID)), dimension(:), allocatable, public, protected :: &
not needed
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lattice_structure
polishing
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! SHOULD NOT BE PART OF LATTICE END
clearer structure
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to transpose already when constructing the interaction matrix
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interface lattice_forestProjection_edge
module procedure slipProjection_transverse
end interface lattice_forestProjection_edge
clearer structure
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to transpose already when constructing the interaction matrix
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interface lattice_forestProjection_screw
module procedure slipProjection_direction
end interface lattice_forestProjection_screw
clearer structure
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to transpose already when constructing the interaction matrix
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public :: &
removed unused function were based on/used for deprecated orientation handling
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lattice_init, &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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lattice_ISO_ID, &
lattice_FCC_ID, &
lattice_BCC_ID, &
lattice_BCT_ID, &
lattice_HEX_ID, &
lattice_ORT_ID, &
using central functionality
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lattice_equivalent_nu, &
lattice_equivalent_mu, &
clearer name
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lattice_applyLatticeSymmetry33, &
removed unused function were based on/used for deprecated orientation handling
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lattice_SchmidMatrix_slip, &
lattice_SchmidMatrix_twin, &
lattice_SchmidMatrix_trans, &
lattice_SchmidMatrix_cleavage, &
lattice_nonSchmidMatrix, &
lattice_interaction_SlipBySlip, &
lattice_interaction_TwinByTwin, &
lattice_interaction_TransByTrans, &
lattice_interaction_SlipByTwin, &
lattice_interaction_SlipByTrans, &
lattice_interaction_TwinBySlip, &
lattice_characteristicShear_Twin, &
lattice_C66_twin, &
lattice_C66_trans, &
lattice_forestProjection_edge, &
lattice_forestProjection_screw, &
lattice_slip_normal, &
lattice_slip_direction, &
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
lattice_slip_transverse, &
cleaning
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lattice_labels_slip, &
lattice_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
!--------------------------------------------------------------------------------------------------
!> @brief Module initialization
!--------------------------------------------------------------------------------------------------
subroutine lattice_init
clearer structure
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config follows structure
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integer :: Nphases, ph,i
Restructuring for material.yaml
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class(tNode), pointer :: &
phases, &
phase, &
under mech dictionary
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mech, &
config follows structure
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elasticity, &
store data separetly
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thermal, &
damage
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
standard conforming name
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print'(/,a)', ' <<<+- lattice init -+>>>'; flush(IO_STDOUT)
clearer structure
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prefix should be name of the module poor substitute for namespace
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phases => config_material%get('phase')
Restructuring for material.yaml
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Nphases = phases%length
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
allocate(lattice_structure(Nphases),source = lattice_UNDEFINED_ID)
to transpose already when constructing the interaction matrix
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allocate(lattice_C66(6,6,Nphases), source=0.0_pReal)
clearer structure
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applied to lattice variables
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allocate(lattice_K (3,3,Nphases), source=0.0_pReal)
allocate(lattice_D (3,3,Nphases), source=0.0_pReal)
clearer structure
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applied to lattice variables
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allocate(lattice_M,&
lattice_rho,lattice_c_p, &
polishing
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lattice_mu, lattice_nu,&
source=[(0.0_pReal,i=1,Nphases)])
preparing removal of initializeStructure
2020-02-26 11:53:29 +05:30
config follows structure
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do ph = 1, phases%length
phase => phases%get(ph)
mech --> mechanics
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mech => phase%get('mechanics')
under mech dictionary
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elasticity => mech%get('elasticity')
config follows structure
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lattice_C66(1,1,ph) = elasticity%get_asFloat('C_11')
lattice_C66(1,2,ph) = elasticity%get_asFloat('C_12')
Restructuring for material.yaml
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config follows structure
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lattice_C66(1,3,ph) = elasticity%get_asFloat('C_13',defaultVal=0.0_pReal)
lattice_C66(2,2,ph) = elasticity%get_asFloat('C_22',defaultVal=0.0_pReal)
lattice_C66(2,3,ph) = elasticity%get_asFloat('C_23',defaultVal=0.0_pReal)
lattice_C66(3,3,ph) = elasticity%get_asFloat('C_33',defaultVal=0.0_pReal)
lattice_C66(4,4,ph) = elasticity%get_asFloat('C_44',defaultVal=0.0_pReal)
lattice_C66(5,5,ph) = elasticity%get_asFloat('C_55',defaultVal=0.0_pReal)
lattice_C66(6,6,ph) = elasticity%get_asFloat('C_66',defaultVal=0.0_pReal)
Restructuring for material.yaml
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select case(phase%get_asString('lattice'))
using consistent names for Bravais lattice in Fortran and Python
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case('cF')
config follows structure
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lattice_structure(ph) = lattice_FCC_ID
using consistent names for Bravais lattice in Fortran and Python
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case('cI')
config follows structure
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lattice_structure(ph) = lattice_BCC_ID
using consistent names for Bravais lattice in Fortran and Python
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case('hP')
config follows structure
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lattice_structure(ph) = lattice_HEX_ID
using consistent names for Bravais lattice in Fortran and Python
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case('tI')
config follows structure
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lattice_structure(ph) = lattice_BCT_ID
using consistent names for Bravais lattice in Fortran and Python
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case('oP')
config follows structure
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lattice_structure(ph) = lattice_ORT_ID
using consistent names for Bravais lattice in Fortran and Python
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case('aP')
config follows structure
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lattice_structure(ph) = lattice_ISO_ID
clearer structure
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case default
Restructuring for material.yaml
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call IO_error(130,ext_msg='lattice_init: '//phase%get_asString('lattice'))
to transpose already when constructing the interaction matrix
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end select
clearer structure
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config follows structure
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lattice_C66(1:6,1:6,ph) = applyLatticeSymmetryC66(lattice_C66(1:6,1:6,ph),phase%get_asString('lattice'))
clearer structure
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config follows structure
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lattice_nu(ph) = lattice_equivalent_nu(lattice_C66(1:6,1:6,ph),'voigt')
lattice_mu(ph) = lattice_equivalent_mu(lattice_C66(1:6,1:6,ph),'voigt')
clearer structure
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config follows structure
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lattice_C66(1:6,1:6,ph) = math_sym3333to66(math_Voigt66to3333(lattice_C66(1:6,1:6,ph))) ! Literature data is in Voigt notation
preparing removal of initializeStructure
2020-02-26 11:53:29 +05:30
do i = 1, 6
config follows structure
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if (abs(lattice_C66(i,i,ph))<tol_math_check) &
call IO_error(135,el=i,ip=ph,ext_msg='matrix diagonal "el"ement of phase "ip"')
preparing removal of initializeStructure
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enddo
clearer structure
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config follows structure
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lattice_rho(ph) = phase%get_asFloat('rho', defaultVal=0.0_pReal)
preparing removal of initializeStructure
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always assume indicators of length 3
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! SHOULD NOT BE PART OF LATTICE BEGIN
applied to lattice variables
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config follows structure
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if (phase%contains('thermal')) then
thermal => phase%get('thermal')
lattice_K(1,1,ph) = thermal%get_asFloat('K_11',defaultVal=0.0_pReal)
lattice_K(2,2,ph) = thermal%get_asFloat('K_22',defaultVal=0.0_pReal)
lattice_K(3,3,ph) = thermal%get_asFloat('K_33',defaultVal=0.0_pReal)
lattice_K(1:3,1:3,ph) = lattice_applyLatticeSymmetry33(lattice_K(1:3,1:3,ph), &
phase%get_asString('lattice'))
lattice_c_p(ph) = thermal%get_asFloat('c_p', defaultVal=0.0_pReal)
endif
store data separetly
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if (phase%contains('damage')) then
damage => phase%get('damage')
damage => damage%get(1)
lattice_D(1,1,ph) = damage%get_asFloat('D_11',defaultVal=0.0_pReal)
lattice_D(2,2,ph) = damage%get_asFloat('D_22',defaultVal=0.0_pReal)
lattice_D(3,3,ph) = damage%get_asFloat('D_33',defaultVal=0.0_pReal)
lattice_D(1:3,1:3,ph) = lattice_applyLatticeSymmetry33(lattice_D(1:3,1:3,ph), &
applied to lattice variables
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phase%get_asString('lattice'))
store data separetly
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lattice_M(ph) = damage%get_asFloat('M',defaultVal=0.0_pReal)
endif
always assume indicators of length 3
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! SHOULD NOT BE PART OF LATTICE END
clearer structure
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more reasonable name
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call selfTest
use centralized (and tested) funtionality
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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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enddo
clearer structure
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internal functions need no prefix and are located at the end
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end subroutine lattice_init
clearer structure
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WIP: Calculation of elasticity matrices for twin and trans
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!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
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!> @brief Characteristic shear for twinning
WIP: Calculation of elasticity matrices for twin and trans
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!--------------------------------------------------------------------------------------------------
calculate only if required
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function lattice_characteristicShear_Twin(Ntwin,structure,CoverA) result(characteristicShear)
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
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio
real(pReal), dimension(sum(Ntwin)) :: characteristicShear
clearer structure
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to transpose already when constructing the interaction matrix
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integer :: &
a, & !< index of active system
polishing/unifying names
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p, & !< index in potential system list
f, & !< index of my family
s !< index of my system in current family
clearer structure
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no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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integer, dimension(HEX_NTWIN), parameter :: &
to transpose already when constructing the interaction matrix
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HEX_SHEARTWIN = reshape( [&
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 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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],[HEX_NTWIN]) ! indicator to formulas below
clearer structure
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to transpose already when constructing the interaction matrix
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a = 0
polishing/unifying names
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myFamilies: do f = 1,size(Ntwin,1)
mySystems: do s = 1,Ntwin(f)
to transpose already when constructing the interaction matrix
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a = a + 1
always assume indicators of length 3
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select case(structure)
using consistent names for Bravais lattice in Fortran and Python
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case('cF','cI')
to transpose already when constructing the interaction matrix
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characteristicShear(a) = 0.5_pReal*sqrt(2.0_pReal)
using consistent names for Bravais lattice in Fortran and Python
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case('hP')
to transpose already when constructing the interaction matrix
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if (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal) &
call IO_error(131,ext_msg='lattice_characteristicShear_Twin')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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p = sum(HEX_NTWINSYSTEM(1:f-1))+s
polishing/unifying names
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select case(HEX_SHEARTWIN(p)) ! from Christian & Mahajan 1995 p.29
to transpose already when constructing the interaction matrix
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case (1) ! <-10.1>{10.2}
characteristicShear(a) = (3.0_pReal-cOverA**2.0_pReal)/sqrt(3.0_pReal)/CoverA
case (2) ! <11.6>{-1-1.1}
characteristicShear(a) = 1.0_pReal/cOverA
case (3) ! <10.-2>{10.1}
characteristicShear(a) = (4.0_pReal*cOverA**2.0_pReal-9.0_pReal)/sqrt(48.0_pReal)/cOverA
case (4) ! <11.-3>{11.2}
characteristicShear(a) = 2.0_pReal*(cOverA**2.0_pReal-2.0_pReal)/3.0_pReal/cOverA
end select
case default
call IO_error(137,ext_msg='lattice_characteristicShear_Twin: '//trim(structure))
end select
enddo mySystems
enddo myFamilies
clearer structure
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calculate only if required
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end function lattice_characteristicShear_Twin
clearer structure
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WIP: Calculation of elasticity matrices for twin and trans
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!--------------------------------------------------------------------------------------------------
more sanity checks structure string can be now of arbitrary length (technically) only fcc,hex,bcc,bct,ort are accepted labels
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!> @brief Rotated elasticity matrices for twinning in 66-vector notation
WIP: Calculation of elasticity matrices for twin and trans
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!--------------------------------------------------------------------------------------------------
cleaning
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function lattice_C66_twin(Ntwin,C66,structure,CoverA)
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
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), dimension(6,6), intent(in) :: C66 !< unrotated parent stiffness matrix
real(pReal), intent(in) :: cOverA !< c/a ratio
real(pReal), dimension(6,6,sum(Ntwin)) :: lattice_C66_twin
clearer structure
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getting rid of conversions with unclear behavior
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real(pReal), dimension(3,3,sum(Ntwin)):: coordinateSystem
type(rotation) :: R
to transpose already when constructing the interaction matrix
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integer :: i
clearer structure
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always assume indicators of length 3
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select case(structure)
using consistent names for Bravais lattice in Fortran and Python
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case('cF')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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coordinateSystem = buildCoordinateSystem(Ntwin,FCC_NSLIPSYSTEM,FCC_SYSTEMTWIN,&
using consistent names for Bravais lattice in Fortran and Python
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structure,0.0_pReal)
case('cI')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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coordinateSystem = buildCoordinateSystem(Ntwin,BCC_NSLIPSYSTEM,BCC_SYSTEMTWIN,&
using consistent names for Bravais lattice in Fortran and Python
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structure,0.0_pReal)
case('hP')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
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coordinateSystem = buildCoordinateSystem(Ntwin,HEX_NSLIPSYSTEM,HEX_SYSTEMTWIN,&
using consistent names for Bravais lattice in Fortran and Python
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structure,cOverA)
to transpose already when constructing the interaction matrix
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case default
call IO_error(137,ext_msg='lattice_C66_twin: '//trim(structure))
end select
clearer structure
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to transpose already when constructing the interaction matrix
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do i = 1, sum(Ntwin)
same names as in python
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call R%fromAxisAngle([coordinateSystem(1:3,2,i),PI],P=1) ! ToDo: Why always 180 deg?
even better to read
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lattice_C66_twin(1:6,1:6,i) = R%rotTensor4sym(C66)
to transpose already when constructing the interaction matrix
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enddo
getting rid of conversions with unclear behavior
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cleaning
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end function lattice_C66_twin
clearer structure
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WIP: Calculation of elasticity matrices for twin and trans
2018-10-06 14:12:25 +05:30
!--------------------------------------------------------------------------------------------------
more sanity checks structure string can be now of arbitrary length (technically) only fcc,hex,bcc,bct,ort are accepted labels
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!> @brief Rotated elasticity matrices for transformation in 66-vector notation
WIP: Calculation of elasticity matrices for twin and trans
2018-10-06 14:12:25 +05:30
!--------------------------------------------------------------------------------------------------
more sanity checks structure string can be now of arbitrary length (technically) only fcc,hex,bcc,bct,ort are accepted labels
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function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
more error checking
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cOverA_trans,a_bcc,a_fcc)
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 twin systems per family
character(len=*), intent(in) :: structure_target !< lattice structure
real(pReal), dimension(6,6), intent(in) :: C_parent66
real(pReal), dimension(6,6,sum(Ntrans)) :: lattice_C66_trans
clearer structure
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to transpose already when constructing the interaction matrix
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real(pReal), dimension(6,6) :: C_bar66, C_target_unrotated66
real(pReal), dimension(3,3,sum(Ntrans)) :: Q,S
make use of consistency checks
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type(rotation) :: R
more error checking
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real(pReal) :: a_bcc, a_fcc, cOverA_trans
to transpose already when constructing the interaction matrix
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integer :: i
clearer structure
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to transpose already when constructing the interaction matrix
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!--------------------------------------------------------------------------------------------------
! elasticity matrix of the target phase in cube orientation
using consistent names for Bravais lattice in Fortran and Python
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if (structure_target == 'hP') then
more error checking
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if (cOverA_trans < 1.0_pReal .or. cOverA_trans > 2.0_pReal) &
better check input data
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call IO_error(131,ext_msg='lattice_C66_trans: '//trim(structure_target))
to transpose already when constructing the interaction matrix
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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))
clearer structure
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to transpose already when constructing the interaction matrix
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C_target_unrotated66 = 0.0_pReal
C_target_unrotated66(1,1) = C_bar66(1,1) - C_bar66(1,4)**2.0_pReal/C_bar66(4,4)
C_target_unrotated66(1,2) = C_bar66(1,2) + C_bar66(1,4)**2.0_pReal/C_bar66(4,4)
C_target_unrotated66(1,3) = C_bar66(1,3)
C_target_unrotated66(3,3) = C_bar66(3,3)
more error checking
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C_target_unrotated66(4,4) = C_bar66(4,4) - C_bar66(1,4)**2.0_pReal/(0.5_pReal*(C_bar66(1,1) - C_bar66(1,2)))
using consistent names for Bravais lattice in Fortran and Python
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C_target_unrotated66 = applyLatticeSymmetryC66(C_target_unrotated66,'hP')
elseif (structure_target == 'cI') then
more error checking
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if (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal) &
call IO_error(134,ext_msg='lattice_C66_trans: '//trim(structure_target))
to transpose already when constructing the interaction matrix
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C_target_unrotated66 = C_parent66
else
more error checking
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call IO_error(137,ext_msg='lattice_C66_trans : '//trim(structure_target))
to transpose already when constructing the interaction matrix
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endif
clearer structure
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to transpose already when constructing the interaction matrix
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do i = 1, 6
if (abs(C_target_unrotated66(i,i))<tol_math_check) &
call IO_error(135,el=i,ext_msg='matrix diagonal "el"ement in transformation')
enddo
clearer structure
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more error checking
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call buildTransformationSystem(Q,S,Ntrans,cOverA_trans,a_fcc,a_bcc)
clearer structure
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to transpose already when constructing the interaction matrix
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do i = 1, sum(Ntrans)
same names as in python
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call R%fromMatrix(Q(1:3,1:3,i))
even better to read
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lattice_C66_trans(1:6,1:6,i) = R%rotTensor4sym(C_target_unrotated66)
to transpose already when constructing the interaction matrix
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enddo
getting rid of conversions with unclear behavior
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to transpose already when constructing the interaction matrix
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end function lattice_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
!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
2018-12-12 04:59:19 +05:30
!> @brief Non-schmid projections for bcc with up to 6 coefficients
! Koester et al. 2012, Acta Materialia 60 (2012) 3894–3901, eq. (17)
! Gröger et al. 2008, Acta Materialia 56 (2008) 5412–5425, table 1
WIP: Calculation of elasticity matrices for twin and trans
2018-10-06 14:12:25 +05:30
!--------------------------------------------------------------------------------------------------
function to calculate nonSchmid matrix
2018-10-03 12:19:23 +05:30
function lattice_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
real(pReal), dimension(:), intent(in) :: nonSchmidCoefficients !< non-Schmid coefficients for projections
integer, intent(in) :: sense !< sense (-1,+1)
real(pReal), dimension(1:3,1:3,sum(Nslip)) :: nonSchmidMatrix
clearer structure
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getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
real(pReal), dimension(1:3,1:3,sum(Nslip)) :: coordinateSystem !< coordinate system of slip system
real(pReal), dimension(3) :: direction, normal, np
type(rotation) :: R
integer :: i
clearer structure
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internal errors (do not depend on user input)
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if (abs(sense) /= 1) error stop 'Sense in lattice_nonSchmidMatrix'
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
coordinateSystem = buildCoordinateSystem(Nslip,BCC_NSLIPSYSTEM,BCC_SYSTEMSLIP,&
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
'cI',0.0_pReal)
use centralized (and tested) funtionality
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coordinateSystem(1:3,1,1:sum(Nslip)) = coordinateSystem(1:3,1,1:sum(Nslip))*real(sense,pReal) ! convert unidirectional coordinate system
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
nonSchmidMatrix = lattice_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)
same names as in python
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call R%fromAxisAngle([direction,60.0_pReal],degrees=.true.,P=1)
np = R%rotate(normal)
getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
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)
enddo
getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
function to calculate nonSchmid matrix
2018-10-03 12:19:23 +05:30
end function lattice_nonSchmidMatrix
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
!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
2018-12-12 04:59:19 +05:30
!> @brief Slip-slip interaction matrix
!> details only active slip systems are considered
generic function and interfaces for slipSlip, twinTwin, transTrans
2018-08-25 16:38:32 +05:30
!--------------------------------------------------------------------------------------------------
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) 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
2019-05-17 02:26:48 +05:30
to transpose already when constructing the interaction matrix
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integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
real(pReal), dimension(:), intent(in) :: interactionValues !< values for slip-slip interaction
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), dimension(sum(Nslip),sum(Nslip)) :: interactionMatrix
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(:), allocatable :: NslipMax
integer, dimension(:,:), allocatable :: interactionTypes
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(FCC_NSLIP,FCC_NSLIP), parameter :: &
to transpose already when constructing the interaction matrix
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FCC_INTERACTIONSLIPSLIP = reshape( [&
1, 2, 2, 4, 6, 5, 3, 5, 5, 4, 5, 6, 9,10, 9,10,11,12, & ! -----> acting
2, 1, 2, 6, 4, 5, 5, 4, 6, 5, 3, 5, 9,10,11,12, 9,10, & ! |
2, 2, 1, 5, 5, 3, 5, 6, 4, 6, 5, 4, 11,12, 9,10, 9,10, & ! |
4, 6, 5, 1, 2, 2, 4, 5, 6, 3, 5, 5, 9,10,10, 9,12,11, & ! v
6, 4, 5, 2, 1, 2, 5, 3, 5, 5, 4, 6, 9,10,12,11,10, 9, & ! reacting
5, 5, 3, 2, 2, 1, 6, 5, 4, 5, 6, 4, 11,12,10, 9,10, 9, &
3, 5, 5, 4, 5, 6, 1, 2, 2, 4, 6, 5, 10, 9,10, 9,11,12, &
5, 4, 6, 5, 3, 5, 2, 1, 2, 6, 4, 5, 10, 9,12,11, 9,10, &
5, 6, 4, 6, 5, 4, 2, 2, 1, 5, 5, 3, 12,11,10, 9, 9,10, &
4, 5, 6, 3, 5, 5, 4, 6, 5, 1, 2, 2, 10, 9, 9,10,12,11, &
5, 3, 5, 5, 4, 6, 6, 4, 5, 2, 1, 2, 10, 9,11,12,10, 9, &
6, 5, 4, 5, 6, 4, 5, 5, 3, 2, 2, 1, 12,11, 9,10,10, 9, &
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
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9, 9,11, 9, 9,11,10,10,12,10,10,12, 1, 7, 8, 8, 8, 8, &
10,10,12,10,10,12, 9, 9,11, 9, 9,11, 7, 1, 8, 8, 8, 8, &
9,11, 9,10,12,10,10,12,10, 9,11, 9, 8, 8, 1, 7, 8, 8, &
10,12,10, 9,11, 9, 9,11, 9,10,12,10, 8, 8, 7, 1, 8, 8, &
11, 9, 9,12,10,10,11, 9, 9,12,10,10, 8, 8, 8, 8, 1, 7, &
12,10,10,11, 9, 9,12,10,10,11, 9, 9, 8, 8, 8, 8, 7, 1 &
],shape(FCC_INTERACTIONSLIPSLIP)) !< Slip--slip interaction types for fcc
avoid publicly avaialbe data, rather provide setters and getters
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!< 1: self interaction
!< 2: coplanar interaction
!< 3: collinear interaction
!< 4: Hirth locks
!< 5: glissile junctions
!< 6: Lomer locks
!< 7: crossing (similar to Hirth locks in <110>{111} for two {110} planes)
!< 8: similar to Lomer locks in <110>{111} for two {110} planes
!< 9: similar to Lomer locks in <110>{111} btw one {110} and one {111} plane
!<10: similar to glissile junctions in <110>{111} btw one {110} and one {111} plane
!<11: crossing btw one {110} and one {111} plane
!<12: collinear btw one {110} and one {111} plane
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(BCC_NSLIP,BCC_NSLIP), parameter :: &
to transpose already when constructing the interaction matrix
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BCC_INTERACTIONSLIPSLIP = reshape( [&
1,2,6,6,5,4,4,3,4,3,5,4, 6,6,4,3,3,4,6,6,4,3,6,6, & ! -----> acting
2,1,6,6,4,3,5,4,5,4,4,3, 6,6,3,4,4,3,6,6,3,4,6,6, & ! |
6,6,1,2,4,5,3,4,4,5,3,4, 4,3,6,6,6,6,3,4,6,6,4,3, & ! |
6,6,2,1,3,4,4,5,3,4,4,5, 3,4,6,6,6,6,4,3,6,6,3,4, & ! v
5,4,4,3,1,2,6,6,3,4,5,4, 3,6,4,6,6,4,6,3,4,6,3,6, & ! reacting
4,3,5,4,2,1,6,6,4,5,4,3, 4,6,3,6,6,3,6,4,3,6,4,6, &
4,5,3,4,6,6,1,2,5,4,3,4, 6,3,6,4,4,6,3,6,6,4,6,3, &
3,4,4,5,6,6,2,1,4,3,4,5, 6,4,6,3,3,6,4,6,6,3,6,4, &
4,5,4,3,3,4,5,4,1,2,6,6, 3,6,6,4,4,6,6,3,6,4,3,6, &
3,4,5,4,4,5,4,3,2,1,6,6, 4,6,6,3,3,6,6,4,6,3,4,6, &
5,4,3,4,5,4,3,4,6,6,1,2, 6,3,4,6,6,4,3,6,4,6,6,3, &
4,3,4,5,4,3,4,5,6,6,2,1, 6,4,3,6,6,3,4,6,3,6,6,4, &
!
6,6,4,3,3,4,6,6,3,4,6,6, 1,5,6,6,5,6,6,3,5,6,3,6, &
6,6,3,4,6,6,3,4,6,6,3,4, 5,1,6,6,6,5,3,6,6,5,6,3, &
4,3,6,6,4,3,6,6,6,6,4,3, 6,6,1,5,6,3,5,6,3,6,5,6, &
3,4,6,6,6,6,4,3,4,3,6,6, 6,6,5,1,3,6,6,5,6,3,6,5, &
3,4,6,6,6,6,4,3,4,3,6,6, 5,6,6,3,1,6,5,6,5,3,6,6, &
4,3,6,6,4,3,6,6,6,6,4,3, 6,5,3,6,6,1,6,5,3,5,6,6, &
6,6,3,4,6,6,3,4,6,6,3,4, 6,3,5,6,5,6,1,6,6,6,5,3, &
6,6,4,3,3,4,6,6,3,4,6,6, 3,6,6,5,6,5,6,1,6,6,3,5, &
4,3,6,6,4,3,6,6,6,6,4,3, 5,6,3,6,5,3,6,6,1,6,6,5, &
3,4,6,6,6,6,4,3,4,3,6,6, 6,5,6,3,3,5,6,6,6,1,5,6, &
6,6,4,3,3,4,6,6,3,4,6,6, 3,6,5,6,6,6,5,3,6,5,1,6, &
6,6,3,4,6,6,3,4,6,6,3,4, 6,3,6,5,6,6,3,5,5,6,6,1 &
],shape(BCC_INTERACTIONSLIPSLIP)) !< Slip--slip interaction types for bcc from Queyreau et al. Int J Plast 25 (2009) 361–377
avoid publicly avaialbe data, rather provide setters and getters
2019-02-17 22:26:48 +05:30
!< 1: self interaction
!< 2: coplanar interaction
!< 3: collinear interaction
!< 4: mixed-asymmetrical junction
!< 5: mixed-symmetrical junction
!< 6: edge junction
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(HEX_NSLIP,HEX_NSLIP), parameter :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
HEX_INTERACTIONSLIPSLIP = reshape( [&
1, 2, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! -----> acting
2, 1, 2, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! |
2, 2, 1, 3, 3, 3, 7, 7, 7, 13,13,13,13,13,13, 21,21,21,21,21,21,21,21,21,21,21,21, 31,31,31,31,31,31, & ! |
! ! v
6, 6, 6, 4, 5, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, & ! reacting
6, 6, 6, 5, 4, 5, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
6, 6, 6, 5, 5, 4, 8, 8, 8, 14,14,14,14,14,14, 22,22,22,22,22,22,22,22,22,22,22,22, 32,32,32,32,32,32, &
!
12,12,12, 11,11,11, 9,10,10, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, &
12,12,12, 11,11,11, 10, 9,10, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, &
12,12,12, 11,11,11, 10,10, 9, 15,15,15,15,15,15, 23,23,23,23,23,23,23,23,23,23,23,23, 33,33,33,33,33,33, &
!
20,20,20, 19,19,19, 18,18,18, 16,17,17,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,16,17,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,17,16,17,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,17,17,16,17,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,17,17,17,16,17, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
20,20,20, 19,19,19, 18,18,18, 17,17,17,17,17,16, 24,24,24,24,24,24,24,24,24,24,24,24, 34,34,34,34,34,34, &
!
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 25,26,26,26,26,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,25,26,26,26,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,25,26,26,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,25,26,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,25,26,26,26,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,25,26,26,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,25,26,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,25,26,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,25,26,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,26,25,26,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,26,26,25,26, 35,35,35,35,35,35, &
30,30,30, 29,29,29, 28,28,28, 27,27,27,27,27,27, 26,26,26,26,26,26,26,26,26,26,26,25, 35,35,35,35,35,35, &
!
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 36,37,37,37,37,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,36,37,37,37,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,36,37,37,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,36,37,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,36,37, &
42,42,42, 41,41,41, 40,40,40, 39,39,39,39,39,39, 38,38,38,38,38,38,38,38,38,38,38,38, 37,37,37,37,37,36 &
],shape(HEX_INTERACTIONSLIPSLIP)) !< Slip--slip interaction types for hex (onion peel naming scheme)
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(BCT_NSLIP,BCT_NSLIP), parameter :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
BCT_INTERACTIONSLIPSLIP = reshape( [&
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 &
],shape(BCT_INTERACTIONSLIPSLIP))
clearer structure
2020-02-25 22:02:49 +05:30
always assume indicators of length 3
2020-02-29 21:33:01 +05:30
select case(structure)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = FCC_INTERACTIONSLIPSLIP
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = FCC_NSLIPSYSTEM
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = BCC_INTERACTIONSLIPSLIP
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = BCC_NSLIPSYSTEM
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = HEX_INTERACTIONSLIPSLIP
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = HEX_NSLIPSYSTEM
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('tI')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = BCT_INTERACTIONSLIPSLIP
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = BCT_NSLIPSYSTEM
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case default
call IO_error(137,ext_msg='lattice_interaction_SlipBySlip: '//trim(structure))
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,Nslip,NslipMax,NslipMax,interactionValues,interactionTypes)
clearer structure
2020-02-25 22:02:49 +05:30
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
end function lattice_interaction_SlipBySlip
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
!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
2018-12-12 04:59:19 +05:30
!> @brief Twin-twin interaction matrix
!> details only active twin systems are considered
generic function and interfaces for slipSlip, twinTwin, transTrans
2018-08-25 16:38:32 +05:30
!--------------------------------------------------------------------------------------------------
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
function lattice_interaction_TwinByTwin(Ntwin,interactionValues,structure) result(interactionMatrix)
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
real(pReal), dimension(:), intent(in) :: interactionValues !< values for twin-twin interaction
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), dimension(sum(Ntwin),sum(Ntwin)) :: interactionMatrix
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(:), allocatable :: NtwinMax
integer, dimension(:,:), allocatable :: interactionTypes
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(FCC_NTWIN,FCC_NTWIN), parameter :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
FCC_INTERACTIONTWINTWIN = reshape( [&
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 &
],shape(FCC_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for fcc
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(BCC_NTWIN,BCC_NTWIN), parameter :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
BCC_INTERACTIONTWINTWIN = reshape( [&
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 &
],shape(BCC_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for bcc
cleaned - only define variables that are needed - define variables where they are needed
2018-12-10 13:03:20 +05:30
!< 1: self interaction
!< 2: collinear interaction
!< 3: other interaction
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(HEX_NTWIN,HEX_NTWIN), parameter :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
HEX_INTERACTIONTWINTWIN = reshape( [&
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, & ! |
2, 2, 2, 1, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! v
2, 2, 2, 2, 1, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! reacting
2, 2, 2, 2, 2, 1, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, &
!
6, 6, 6, 6, 6, 6, 4, 5, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 4, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 5, 4, 5, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 5, 5, 4, 5, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 5, 5, 5, 4, 5, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
6, 6, 6, 6, 6, 6, 5, 5, 5, 5, 5, 4, 8, 8, 8, 8, 8, 8, 14,14,14,14,14,14, &
!
12,12,12,12,12,12, 11,11,11,11,11,11, 9,10,10,10,10,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10, 9,10,10,10,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10, 9,10,10,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10, 9,10,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10,10, 9,10, 15,15,15,15,15,15, &
12,12,12,12,12,12, 11,11,11,11,11,11, 10,10,10,10,10, 9, 15,15,15,15,15,15, &
!
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 16,17,17,17,17,17, &
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,16,17,17,17,17, &
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,16,17,17,17, &
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,16,17,17, &
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 &
],shape(HEX_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for hex
clearer structure
2020-02-25 22:02:49 +05:30
always assume indicators of length 3
2020-02-29 21:33:01 +05:30
select case(structure)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = FCC_INTERACTIONTWINTWIN
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NtwinMax = FCC_NTWINSYSTEM
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = BCC_INTERACTIONTWINTWIN
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NtwinMax = BCC_NTWINSYSTEM
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = HEX_INTERACTIONTWINTWIN
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NtwinMax = HEX_NTWINSYSTEM
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case default
call IO_error(137,ext_msg='lattice_interaction_TwinByTwin: '//trim(structure))
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(Ntwin,Ntwin,NtwinMax,NtwinMax,interactionValues,interactionTypes)
clearer structure
2020-02-25 22:02:49 +05:30
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
end function lattice_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
2018-12-12 04:59:19 +05:30
!> @brief Trans-trans interaction matrix
!> details only active trans systems are considered
polishing/sorting
2018-12-11 05:09:50 +05:30
!--------------------------------------------------------------------------------------------------
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
function lattice_interaction_TransByTrans(Ntrans,interactionValues,structure) result(interactionMatrix)
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 trans systems per family
real(pReal), dimension(:), intent(in) :: interactionValues !< values for trans-trans interaction
character(len=*), intent(in) :: structure !< lattice structure (parent crystal)
real(pReal), dimension(sum(Ntrans),sum(Ntrans)) :: interactionMatrix
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(:), allocatable :: NtransMax
integer, dimension(:,:), allocatable :: interactionTypes
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(FCC_NTRANS,FCC_NTRANS), parameter :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
FCC_INTERACTIONTRANSTRANS = reshape( [&
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 &
],shape(FCC_INTERACTIONTRANSTRANS)) !< Trans-trans interaction types for fcc
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
if(structure == 'cF') then
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = FCC_INTERACTIONTRANSTRANS
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NtransMax = FCC_NTRANSSYSTEM
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
else
call IO_error(137,ext_msg='lattice_interaction_TransByTrans: '//trim(structure))
end if
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(Ntrans,Ntrans,NtransMax,NtransMax,interactionValues,interactionTypes)
clearer structure
2020-02-25 22:02:49 +05:30
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
end function lattice_interaction_TransByTrans
clearer structure
2020-02-25 22:02:49 +05:30
also building interactions for slip-twin and twin-slip
2018-10-03 11:21:11 +05:30
!--------------------------------------------------------------------------------------------------
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
2018-10-03 11:21:11 +05:30
!--------------------------------------------------------------------------------------------------
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure) result(interactionMatrix)
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
Ntwin !< number of active twin systems per family
real(pReal), dimension(:), intent(in) :: interactionValues !< values for slip-twin interaction
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), dimension(sum(Nslip),sum(Ntwin)) :: interactionMatrix
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(:), allocatable :: NslipMax, &
NtwinMax
integer, dimension(:,:), allocatable :: interactionTypes
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(FCC_NTWIN,FCC_NSLIP), parameter :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
FCC_INTERACTIONSLIPTWIN = reshape( [&
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
2019-04-13 04:16:27 +05:30
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
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +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 &
],shape(FCC_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for fcc
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
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(BCC_NTWIN,BCC_NSLIP), parameter :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
BCC_INTERACTIONSLIPTWIN = reshape( [&
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, &
!
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, &
3,2,3,3,3,3,2,3,3,3,3,1 &
],shape(BCC_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for bcc
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
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(HEX_NTWIN,HEX_NSLIP), parameter :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
HEX_INTERACTIONSLIPTWIN = reshape( [&
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)
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! |
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! |
! v
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, & ! slip (reacting)
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, &
5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, &
!
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
9, 9, 9, 9, 9, 9, 10,10,10,10,10,10, 11,11,11,11,11,11, 12,12,12,12,12,12, &
!
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
13,13,13,13,13,13, 14,14,14,14,14,14, 15,15,15,15,15,15, 16,16,16,16,16,16, &
!
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
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, &
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, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
!
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24, &
21,21,21,21,21,21, 22,22,22,22,22,22, 23,23,23,23,23,23, 24,24,24,24,24,24 &
!
],shape(HEX_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for hex
clearer structure
2020-02-25 22:02:49 +05:30
always assume indicators of length 3
2020-02-29 21:33:01 +05:30
select case(structure)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = FCC_INTERACTIONSLIPTWIN
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = FCC_NSLIPSYSTEM
NtwinMax = FCC_NTWINSYSTEM
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = BCC_INTERACTIONSLIPTWIN
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = BCC_NSLIPSYSTEM
NtwinMax = BCC_NTWINSYSTEM
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = HEX_INTERACTIONSLIPTWIN
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = HEX_NSLIPSYSTEM
NtwinMax = HEX_NTWINSYSTEM
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case default
call IO_error(137,ext_msg='lattice_interaction_SlipByTwin: '//trim(structure))
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
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
end function lattice_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
2018-12-11 05:09:50 +05:30
!--------------------------------------------------------------------------------------------------
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,structure) result(interactionMatrix)
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
Ntrans !< number of active trans systems per family
real(pReal), dimension(:), intent(in) :: interactionValues !< values for slip-trans interaction
character(len=*), intent(in) :: structure !< lattice structure (parent crystal)
real(pReal), dimension(sum(Nslip),sum(Ntrans)) :: interactionMatrix
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(:), allocatable :: NslipMax, &
NtransMax
integer, dimension(:,:), allocatable :: interactionTypes
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(FCC_NTRANS,FCC_NSLIP), parameter :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
FCC_INTERACTIONSLIPTRANS = reshape( [&
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
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +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 &
],shape(FCC_INTERACTIONSLIPTRANS)) !< Slip-trans interaction types for fcc
clearer structure
2020-02-25 22:02:49 +05:30
always assume indicators of length 3
2020-02-29 21:33:01 +05:30
select case(structure)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = FCC_INTERACTIONSLIPTRANS
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = FCC_NSLIPSYSTEM
NtransMax = FCC_NTRANSSYSTEM
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case default
call IO_error(137,ext_msg='lattice_interaction_SlipByTrans: '//trim(structure))
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,Ntrans,NslipMax,NtransMax,interactionValues,interactionTypes)
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 function lattice_interaction_SlipByTrans
clearer structure
2020-02-25 22:02:49 +05:30
also building interactions for slip-twin and twin-slip
2018-10-03 11:21:11 +05:30
!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
2018-12-12 04:59:19 +05:30
!> @brief Twin-slip interaction matrix
!> details only active twin and slip systems are considered
also building interactions for slip-twin and twin-slip
2018-10-03 11:21:11 +05:30
!--------------------------------------------------------------------------------------------------
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,structure) result(interactionMatrix)
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
Nslip !< number of active slip systems per family
real(pReal), dimension(:), intent(in) :: interactionValues !< values for twin-twin interaction
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), dimension(sum(Ntwin),sum(Nslip)) :: interactionMatrix
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(:), allocatable :: NtwinMax, &
NslipMax
integer, dimension(:,:), allocatable :: interactionTypes
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(FCC_NSLIP,FCC_NTWIN), parameter :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
FCC_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for fcc
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(BCC_NSLIP,BCC_NTWIN), parameter :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
BCC_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for bcc
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(HEX_NSLIP,HEX_NTWIN), parameter :: &
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
HEX_INTERACTIONTWINSLIP = reshape( [&
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! ----> slip (acting)
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! |
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! |
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! v
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, & ! twin (reacting)
1, 1, 1, 5, 5, 5, 9, 9, 9, 13,13,13,13,13,13, 17,17,17,17,17,17,17,17,17,17,17,17, 21,21,21,21,21,21, &
!
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
2, 2, 2, 6, 6, 6, 10,10,10, 14,14,14,14,14,14, 18,18,18,18,18,18,18,18,18,18,18,18, 22,22,22,22,22,22, &
!
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
3, 3, 3, 7, 7, 7, 11,11,11, 15,15,15,15,15,15, 19,19,19,19,19,19,19,19,19,19,19,19, 23,23,23,23,23,23, &
!
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24, &
4, 4, 4, 8, 8, 8, 12,12,12, 16,16,16,16,16,16, 20,20,20,20,20,20,20,20,20,20,20,20, 24,24,24,24,24,24 &
],shape(HEX_INTERACTIONTWINSLIP)) !< Twin-slip interaction types for hex
clearer structure
2020-02-25 22:02:49 +05:30
always assume indicators of length 3
2020-02-29 21:33:01 +05:30
select case(structure)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = FCC_INTERACTIONTWINSLIP
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NtwinMax = FCC_NTWINSYSTEM
NslipMax = FCC_NSLIPSYSTEM
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = BCC_INTERACTIONTWINSLIP
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NtwinMax = BCC_NTWINSYSTEM
NslipMax = BCC_NSLIPSYSTEM
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
interactionTypes = HEX_INTERACTIONTWINSLIP
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NtwinMax = HEX_NTWINSYSTEM
NslipMax = HEX_NSLIPSYSTEM
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
case default
call IO_error(137,ext_msg='lattice_interaction_TwinBySlip: '//trim(structure))
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(Ntwin,Nslip,NtwinMax,NslipMax,interactionValues,interactionTypes)
clearer structure
2020-02-25 22:02:49 +05:30
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
end function lattice_interaction_TwinBySlip
clearer structure
2020-02-25 22:02:49 +05:30
functionality to calculate SchmidMatrices
2018-08-25 22:02:55 +05:30
!--------------------------------------------------------------------------------------------------
polished sanity checks + documentation
2018-12-12 04:59:19 +05:30
!> @brief Schmid matrix for slip
!> details only active slip systems are considered
functionality to calculate SchmidMatrices
2018-08-25 22:02:55 +05:30
!--------------------------------------------------------------------------------------------------
WIP: polishing and implementing remaining functions
2018-09-12 17:59:22 +05:30
function lattice_SchmidMatrix_slip(Nslip,structure,cOverA) 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) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA
real(pReal), dimension(3,3,sum(Nslip)) :: 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
real(pReal), dimension(3,3,sum(Nslip)) :: coordinateSystem
real(pReal), dimension(:,:), allocatable :: slipSystems
integer, dimension(:), allocatable :: NslipMax
integer :: i
clearer structure
2020-02-25 22:02:49 +05:30
always assume indicators of length 3
2020-02-29 21:33:01 +05:30
select case(structure)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = FCC_NSLIPSYSTEM
slipSystems = FCC_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = BCC_NSLIPSYSTEM
slipSystems = BCC_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = HEX_NSLIPSYSTEM
slipSystems = HEX_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('tI')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = BCT_NSLIPSYSTEM
slipSystems = BCT_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))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
call IO_error(137,ext_msg='lattice_SchmidMatrix_slip: '//trim(structure))
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)) &
call IO_error(145,ext_msg='Nslip '//trim(structure))
if (any(Nslip < 0)) &
call IO_error(144,ext_msg='Nslip '//trim(structure))
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
coordinateSystem = buildCoordinateSystem(Nslip,NslipMax,slipSystems,structure,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)
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) &
call IO_error(0,i,ext_msg = 'dilatational Schmid matrix for slip')
enddo
clearer structure
2020-02-25 22:02:49 +05:30
more meaningful error messages
2018-09-12 17:33:45 +05:30
end function lattice_SchmidMatrix_slip
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
!--------------------------------------------------------------------------------------------------
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
!--------------------------------------------------------------------------------------------------
unified error checking
2018-10-07 23:33:45 +05:30
function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) 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) :: Ntwin !< number of active twin systems per family
character(len=*), intent(in) :: structure !< lattice structure
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
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
real(pReal), dimension(3,3,sum(Ntwin)) :: coordinateSystem
real(pReal), dimension(:,:), allocatable :: twinSystems
integer, dimension(:), allocatable :: NtwinMax
integer :: i
clearer structure
2020-02-25 22:02:49 +05:30
always assume indicators of length 3
2020-02-29 21:33:01 +05:30
select case(structure)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NtwinMax = FCC_NTWINSYSTEM
twinSystems = FCC_SYSTEMTWIN
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NtwinMax = BCC_NTWINSYSTEM
twinSystems = BCC_SYSTEMTWIN
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NtwinMax = HEX_NTWINSYSTEM
twinSystems = HEX_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))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
call IO_error(137,ext_msg='lattice_SchmidMatrix_twin: '//trim(structure))
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)) &
call IO_error(145,ext_msg='Ntwin '//trim(structure))
if (any(Ntwin < 0)) &
call IO_error(144,ext_msg='Ntwin '//trim(structure))
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
coordinateSystem = buildCoordinateSystem(Ntwin,NtwinMax,twinSystems,structure,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(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) &
call IO_error(0,i,ext_msg = 'dilatational Schmid matrix for twin')
enddo
clearer structure
2020-02-25 22:02:49 +05:30
more error checking
2019-09-21 06:46:08 +05:30
end function lattice_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
!--------------------------------------------------------------------------------------------------
!> @brief Schmid matrix for twinning
!> details only active twin systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_SchmidMatrix_trans(Ntrans,structure_target,cOverA,a_bcc,a_fcc) 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
character(len=*), intent(in) :: structure_target !< lattice structure
more error checking
2019-09-21 06:46:08 +05:30
real(pReal), intent(in) :: cOverA !< c/a ratio
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
real(pReal), dimension(3,3,sum(Ntrans)) :: SchmidMatrix
clearer structure
2020-02-25 22:02:49 +05:30
better readable
2019-10-10 15:40:13 +05:30
real(pReal), dimension(3,3,sum(Ntrans)) :: devNull
real(pReal) :: a_bcc, a_fcc
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
if (structure_target /= 'cI' .and. structure_target /= 'hP') &
more error checking
2019-09-21 06:46:08 +05:30
call IO_error(137,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
if (structure_target == 'hP' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
more error checking
2019-09-21 06:46:08 +05:30
call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
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
if (structure_target == 'cI' .and. (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal)) &
more error checking
2019-09-21 06:46:08 +05:30
call IO_error(134,ext_msg='lattice_SchmidMatrix_trans: '//trim(structure_target))
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
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA,a_fcc,a_bcc)
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 function lattice_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
!--------------------------------------------------------------------------------------------------
function lattice_SchmidMatrix_cleavage(Ncleavage,structure,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
character(len=*), intent(in) :: structure !< lattice structure
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
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
real(pReal), dimension(3,3,sum(Ncleavage)) :: coordinateSystem
real(pReal), dimension(:,:), allocatable :: cleavageSystems
integer, dimension(:), allocatable :: NcleavageMax
integer :: i
clearer structure
2020-02-25 22:02:49 +05:30
always assume indicators of length 3
2020-02-29 21:33:01 +05:30
select case(structure)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('oP')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NcleavageMax = ORT_NCLEAVAGESYSTEM
cleavageSystems = ORT_SYSTEMCLEAVAGE
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NcleavageMax = FCC_NCLEAVAGESYSTEM
cleavageSystems = FCC_SYSTEMCLEAVAGE
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NcleavageMax = BCC_NCLEAVAGESYSTEM
cleavageSystems = BCC_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
2020-05-16 02:03:38 +05:30
allocate(NcleavageMax(0))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
call IO_error(137,ext_msg='lattice_SchmidMatrix_cleavage: '//trim(structure))
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(NcleavageMax(1:size(Ncleavage)) - Ncleavage < 0)) &
call IO_error(145,ext_msg='Ncleavage '//trim(structure))
if (any(Ncleavage < 0)) &
call IO_error(144,ext_msg='Ncleavage '//trim(structure))
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
coordinateSystem = buildCoordinateSystem(Ncleavage,NcleavageMax,cleavageSystems,structure,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(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))
enddo
clearer structure
2020-02-25 22:02:49 +05:30
cleavage systems avaialable as function
2018-10-16 01:59:23 +05:30
end function lattice_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
2019-02-20 12:23:34 +05:30
!--------------------------------------------------------------------------------------------------
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
function lattice_slip_direction(Nslip,structure,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
character(len=*), intent(in) :: structure !< lattice structure
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
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
real(pReal), dimension(3,3,sum(Nslip)) :: coordinateSystem
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
coordinateSystem = coordinateSystem_slip(Nslip,structure,cOverA)
d = coordinateSystem(1:3,1,1:sum(Nslip))
clearer structure
2020-02-25 22:02:49 +05:30
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
end function lattice_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
!--------------------------------------------------------------------------------------------------
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
function lattice_slip_normal(Nslip,structure,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
character(len=*), intent(in) :: structure !< lattice structure
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
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
real(pReal), dimension(3,3,sum(Nslip)) :: coordinateSystem
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
coordinateSystem = coordinateSystem_slip(Nslip,structure,cOverA)
n = coordinateSystem(1:3,2,1:sum(Nslip))
clearer structure
2020-02-25 22:02:49 +05:30
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +05:30
end function lattice_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
!--------------------------------------------------------------------------------------------------
fortran fast storage of interaction matrices
2019-03-12 03:11:59 +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
!--------------------------------------------------------------------------------------------------
function lattice_slip_transverse(Nslip,structure,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
character(len=*), intent(in) :: structure !< lattice structure
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
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
real(pReal), dimension(3,3,sum(Nslip)) :: coordinateSystem
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
coordinateSystem = coordinateSystem_slip(Nslip,structure,cOverA)
t = coordinateSystem(1:3,3,1:sum(Nslip))
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 lattice_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
!--------------------------------------------------------------------------------------------------
!> @brief Labels for slip systems
!> details only active slip systems are considered
!--------------------------------------------------------------------------------------------------
function lattice_labels_slip(Nslip,structure) result(labels)
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
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
real(pReal), dimension(:,:), allocatable :: slipSystems
integer, dimension(:), allocatable :: NslipMax
clearer structure
2020-02-25 22:02:49 +05:30
always assume indicators of length 3
2020-02-29 21:33:01 +05:30
select case(structure)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = FCC_NSLIPSYSTEM
slipSystems = FCC_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = BCC_NSLIPSYSTEM
slipSystems = BCC_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = HEX_NSLIPSYSTEM
slipSystems = HEX_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('tI')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = BCT_NSLIPSYSTEM
slipSystems = BCT_SYSTEMSLIP
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
case default
call IO_error(137,ext_msg='lattice_labels_slip: '//trim(structure))
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)) &
call IO_error(145,ext_msg='Nslip '//trim(structure))
if (any(Nslip < 0)) &
call IO_error(144,ext_msg='Nslip '//trim(structure))
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
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
end function lattice_labels_slip
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
!--------------------------------------------------------------------------------------------------
clearer name
2020-03-10 10:43:54 +05:30
!> @brief Return 3x3 tensor with symmetry according to given crystal structure
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
!--------------------------------------------------------------------------------------------------
clearer name
2020-03-10 10:43:54 +05:30
function lattice_applyLatticeSymmetry33(T,structure) result(T_sym)
useful as external function
2020-02-29 16:50:40 +05:30
real(pReal), dimension(3,3) :: T_sym
real(pReal), dimension(3,3), intent(in) :: T
character(len=*), intent(in) :: structure
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
integer :: k
useful as external function
2020-02-29 16:50:40 +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
useful as external function
2020-02-29 16:50:40 +05:30
select case(structure)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('aP','cF','cI')
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
do k=1,3
useful as external function
2020-02-29 16:50:40 +05:30
T_sym(k,k) = T(1,1)
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
enddo
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
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)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('oP','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(2,2)
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
case default
clearer name
2020-03-10 10:43:54 +05:30
call IO_error(137,ext_msg='lattice_applyLatticeSymmetry33: '//trim(structure))
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
end select
clearer name
2020-03-10 10:43:54 +05:30
end function lattice_applyLatticeSymmetry33
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
!--------------------------------------------------------------------------------------------------
clearer name
2020-03-10 10:43:54 +05:30
!> @brief Return stiffness matrix in 6x6 notation with symmetry according to given crystal structure
internal functions need no prefix and are located at the end
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!> @details J. A. Rayne and B. S. Chandrasekhar Phys. Rev. 120, 1658 Erratum Phys. Rev. 122, 1962
!--------------------------------------------------------------------------------------------------
clearer name
2020-03-10 10:43:54 +05:30
function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
polishing
2020-02-29 19:04:19 +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
real(pReal), dimension(6,6), intent(in) :: C66
polishing
2020-02-29 19:04:19 +05:30
character(len=*), intent(in) :: structure
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
integer :: j,k
polishing
2020-02-29 19:04:19 +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
polishing
2020-02-29 19:04:19 +05:30
select case(structure)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case ('aP')
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
do k=1,3
do j=1,3
polishing
2020-02-29 19:04:19 +05:30
C66_sym(k,j) = C66(1,2)
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
enddo
polishing
2020-02-29 19:04:19 +05:30
C66_sym(k,k) = C66(1,1)
C66_sym(k+3,k+3) = 0.5_pReal*(C66(1,1)-C66(1,2))
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
enddo
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case ('cF','cI')
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
do k=1,3
do j=1,3
polishing
2020-02-29 19:04:19 +05:30
C66_sym(k,j) = C66(1,2)
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
enddo
polishing
2020-02-29 19:04:19 +05:30
C66_sym(k,k) = C66(1,1)
C66_sym(k+3,k+3) = C66(4,4)
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
enddo
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case ('hP')
polishing
2020-02-29 19:04:19 +05:30
C66_sym(1,1) = C66(1,1)
C66_sym(2,2) = C66(1,1)
C66_sym(3,3) = C66(3,3)
C66_sym(1,2) = C66(1,2)
C66_sym(2,1) = C66(1,2)
C66_sym(1,3) = C66(1,3)
C66_sym(3,1) = C66(1,3)
C66_sym(2,3) = C66(1,3)
C66_sym(3,2) = C66(1,3)
C66_sym(4,4) = C66(4,4)
C66_sym(5,5) = C66(4,4)
C66_sym(6,6) = 0.5_pReal*(C66(1,1)-C66(1,2))
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case ('oP')
polishing
2020-02-29 19:04:19 +05:30
C66_sym(1,1) = C66(1,1)
C66_sym(2,2) = C66(2,2)
C66_sym(3,3) = C66(3,3)
C66_sym(1,2) = C66(1,2)
C66_sym(2,1) = C66(1,2)
C66_sym(1,3) = C66(1,3)
C66_sym(3,1) = C66(1,3)
C66_sym(2,3) = C66(2,3)
C66_sym(3,2) = C66(2,3)
C66_sym(4,4) = C66(4,4)
C66_sym(5,5) = C66(5,5)
C66_sym(6,6) = C66(6,6)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case ('tI')
polishing
2020-02-29 19:04:19 +05:30
C66_sym(1,1) = C66(1,1)
C66_sym(2,2) = C66(1,1)
C66_sym(3,3) = C66(3,3)
C66_sym(1,2) = C66(1,2)
C66_sym(2,1) = C66(1,2)
C66_sym(1,3) = C66(1,3)
C66_sym(3,1) = C66(1,3)
C66_sym(2,3) = C66(1,3)
C66_sym(3,2) = C66(1,3)
C66_sym(4,4) = C66(4,4)
C66_sym(5,5) = C66(4,4)
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
case default
clearer name
2020-03-10 10:43:54 +05:30
call IO_error(137,ext_msg='applyLatticeSymmetryC66: '//trim(structure))
internal functions need no prefix and are located at the end
2020-02-26 22:32:47 +05:30
end select
clearer name
2020-03-10 10:43:54 +05:30
end function applyLatticeSymmetryC66
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
!--------------------------------------------------------------------------------------------------
function lattice_labels_twin(Ntwin,structure) result(labels)
integer, dimension(:), intent(in) :: Ntwin !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
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
real(pReal), dimension(:,:), allocatable :: twinSystems
integer, dimension(:), allocatable :: NtwinMax
clearer structure
2020-02-25 22:02:49 +05:30
public functions first
2020-02-29 21:34:29 +05:30
select case(structure)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NtwinMax = FCC_NTWINSYSTEM
twinSystems = FCC_SYSTEMTWIN
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NtwinMax = BCC_NTWINSYSTEM
twinSystems = BCC_SYSTEMTWIN
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NtwinMax = HEX_NTWINSYSTEM
twinSystems = HEX_SYSTEMTWIN
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
case default
call IO_error(137,ext_msg='lattice_labels_twin: '//trim(structure))
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)) &
call IO_error(145,ext_msg='Ntwin '//trim(structure))
if (any(Ntwin < 0)) &
call IO_error(144,ext_msg='Ntwin '//trim(structure))
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(Ntwin,NtwinMax,twinSystems)
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 lattice_labels_twin
public functions first
2020-02-29 21:34:29 +05:30
!--------------------------------------------------------------------------------------------------
!> @brief Projection of the transverse direction onto the slip plane
!> @details: This projection is used to calculate forest hardening for edge dislocations
!--------------------------------------------------------------------------------------------------
function slipProjection_transverse(Nslip,structure,cOverA) result(projection)
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
character(len=*), intent(in) :: structure !< lattice structure
real(pReal), intent(in) :: cOverA !< c/a ratio
real(pReal), dimension(sum(Nslip),sum(Nslip)) :: projection
real(pReal), dimension(3,sum(Nslip)) :: n, t
integer :: i, j
n = lattice_slip_normal (Nslip,structure,cOverA)
t = lattice_slip_transverse(Nslip,structure,cOverA)
do i=1, sum(Nslip); do j=1, sum(Nslip)
projection(i,j) = abs(math_inner(n(:,i),t(:,j)))
enddo; enddo
end function slipProjection_transverse
let lattice to the work
2019-02-20 04:25:59 +05:30
!--------------------------------------------------------------------------------------------------
!> @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
2019-02-20 04:25:59 +05:30
!--------------------------------------------------------------------------------------------------
function slipProjection_direction(Nslip,structure,cOverA) result(projection)
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
character(len=*), intent(in) :: structure !< lattice structure
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
better explicit
2019-09-21 21:46:58 +05:30
real(pReal), dimension(3,sum(Nslip)) :: n, d
integer :: i, j
clearer structure
2020-02-25 22:02:49 +05:30
better explicit
2019-09-21 21:46:58 +05:30
n = lattice_slip_normal (Nslip,structure,cOverA)
d = lattice_slip_direction(Nslip,structure,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)))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
enddo; enddo
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
!--------------------------------------------------------------------------------------------------
function coordinateSystem_slip(Nslip,structure,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
character(len=*), intent(in) :: structure !< lattice structure
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
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
real(pReal), dimension(:,:), allocatable :: slipSystems
integer, dimension(:), allocatable :: NslipMax
clearer structure
2020-02-25 22:02:49 +05:30
always assume indicators of length 3
2020-02-29 21:33:01 +05:30
select case(structure)
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cF')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = FCC_NSLIPSYSTEM
slipSystems = FCC_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('cI')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = BCC_NSLIPSYSTEM
slipSystems = BCC_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('hP')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = HEX_NSLIPSYSTEM
slipSystems = HEX_SYSTEMSLIP
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
case('tI')
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
NslipMax = BCT_NSLIPSYSTEM
slipSystems = BCT_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))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
call IO_error(137,ext_msg='coordinateSystem_slip: '//trim(structure))
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)) &
call IO_error(145,ext_msg='Nslip '//trim(structure))
if (any(Nslip < 0)) &
call IO_error(144,ext_msg='Nslip '//trim(structure))
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
coordinateSystem = buildCoordinateSystem(Nslip,NslipMax,slipSystems,structure,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
real(pReal), dimension(:), intent(in) :: values !< interaction values
integer, dimension(:,:), intent(in) :: matrix !< interaction types
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
2 space indentation
2020-02-26 22:25:19 +05:30
enddo; enddo
enddo; enddo
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
!--------------------------------------------------------------------------------------------------
polishing/unifying names
2019-10-10 15:56:45 +05:30
function buildCoordinateSystem(active,potential,system,structure,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
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
real(pReal), dimension(:,:), intent(in) :: &
system
character(len=*), intent(in) :: &
structure !< lattice structure
real(pReal), intent(in) :: &
cOverA
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
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
real(pReal), dimension(3) :: &
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
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f, & !< index of my family
s !< index of my system in current family
clearer structure
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using consistent names for Bravais lattice in Fortran and Python
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if (structure == 'tI' .and. cOverA > 2.0_pReal) &
to transpose already when constructing the interaction matrix
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call IO_error(131,ext_msg='buildCoordinateSystem:'//trim(structure))
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
if (structure == 'hP' .and. (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal)) &
to transpose already when constructing the interaction matrix
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call IO_error(131,ext_msg='buildCoordinateSystem:'//trim(structure))
clearer structure
2020-02-25 22:02:49 +05:30
to transpose already when constructing the interaction matrix
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a = 0
activeFamilies: do f = 1,size(active,1)
activeSystems: do s = 1,active(f)
a = a + 1
polishing/unifying names
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p = sum(potential(1:f-1))+s
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
select case(structure)
clearer structure
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using consistent names for Bravais lattice in Fortran and Python
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case ('cF','cI','aP','oP','tI')
polishing/unifying names
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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')
polishing/unifying names
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direction = [ system(1,p)*1.5_pReal, &
(system(1,p)+2.0_pReal*system(2,p))*sqrt(0.75_pReal), &
system(4,p)*cOverA ] ! direction [uvtw]->[3u/2 (u+2v)*sqrt(3)/2 w*(p/a)])
normal = [ system(5,p), &
(system(5,p)+2.0_pReal*system(6,p))/sqrt(3.0_pReal), &
system(8,p)/cOverA ] ! plane (hkil)->(h (h+2k)/sqrt(3) l/(p/a))
clearer structure
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to transpose already when constructing the interaction matrix
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case default
call IO_error(137,ext_msg='buildCoordinateSystem: '//trim(structure))
clearer structure
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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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buildCoordinateSystem(1:3,1,a) = direction/norm2(direction)
better readable
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buildCoordinateSystem(1:3,2,a) = normal /norm2(normal)
buildCoordinateSystem(1:3,3,a) = math_cross(direction/norm2(direction),&
normal /norm2(normal))
clearer structure
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to transpose already when constructing the interaction matrix
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enddo activeSystems
enddo 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.
! @details: set c/a = 0.0 for fcc -> bcc transformation
more error checking
2019-09-21 06:46:08 +05:30
! set a_Xcc = 0.0 for fcc -> hex transformation
forestprojection can be calculated centrally
2018-12-12 03:30:56 +05:30
!--------------------------------------------------------------------------------------------------
trans systems now handled centrally remove inactive (= untested) definitions.
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subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
clearer structure
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to transpose already when constructing the interaction matrix
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integer, dimension(:), intent(in) :: &
Ntrans
real(pReal), dimension(3,3,sum(Ntrans)), intent(out) :: &
Q, & !< Total rotation: Q = R*B
S !< Eigendeformation tensor for phase transformation
real(pReal), intent(in) :: &
cOverA, & !< c/a for target hex structure
a_bcc, & !< lattice parameter a for target bcc structure
a_fcc !< lattice parameter a for parent fcc structure
clearer structure
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getting rid of conversions with unclear behavior
2019-09-20 19:38:21 +05:30
type(rotation) :: &
to transpose already when constructing the interaction matrix
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R, & !< Pitsch rotation
clearer structure
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B !< Rotation of fcc to Bain coordinate system
getting rid of conversions with unclear behavior
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real(pReal), dimension(3,3) :: &
to transpose already when constructing the interaction matrix
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U, & !< Bain deformation
ss, sd
real(pReal), dimension(3) :: &
x, y, z
integer :: &
i
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
real(pReal), dimension(3+3,FCC_NTRANS), parameter :: &
FCCTOHEX_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 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
],pReal),shape(FCCTOHEX_SYSTEMTRANS))
real(pReal), dimension(4,fcc_Ntrans), parameter :: &
FCCTOBCC_SYSTEMTRANS = 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 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
],shape(FCCTOBCC_SYSTEMTRANS))
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
integer, dimension(9,fcc_Ntrans), parameter :: &
FCCTOBCC_BAINVARIANT = reshape( [&
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
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 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
],shape(FCCTOBCC_BAINVARIANT))
clearer structure
2020-02-25 22:02:49 +05:30
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
real(pReal), dimension(4,fcc_Ntrans), parameter :: &
FCCTOBCC_BAINROT = reshape([&
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
1.0, 0.0, 0.0, 45.0, & ! Rotate fcc austensite to bain variant
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 &
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
],shape(FCCTOBCC_BAINROT))
clearer structure
2020-02-25 22:02:49 +05:30
more error checking
2019-09-21 06:46:08 +05:30
if (a_bcc > 0.0_pReal .and. a_fcc > 0.0_pReal .and. dEq0(cOverA)) then ! fcc -> bcc transformation
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
do i = 1,sum(Ntrans)
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
call R%fromAxisAngle(FCCTOBCC_SYSTEMTRANS(:,i),degrees=.true.,P=1)
call B%fromAxisAngle(FCCTOBCC_BAINROT(:,i), degrees=.true.,P=1)
x = real(FCCTOBCC_BAINVARIANT(1:3,i),pReal)
y = real(FCCTOBCC_BAINVARIANT(4:6,i),pReal)
z = real(FCCTOBCC_BAINVARIANT(7:9,i),pReal)
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
U = (a_bcc/a_fcc)*math_outer(x,x) &
+ (a_bcc/a_fcc)*math_outer(y,y) * sqrt(2.0_pReal) &
+ (a_bcc/a_fcc)*math_outer(z,z) * sqrt(2.0_pReal)
same names as in python
2019-09-21 05:48:09 +05:30
Q(1:3,1:3,i) = matmul(R%asMatrix(),B%asMatrix())
S(1:3,1:3,i) = matmul(R%asMatrix(),U) - MATH_I3
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
enddo
elseif (cOverA > 0.0_pReal .and. dEq0(a_bcc)) then ! fcc -> hex transformation
ss = MATH_I3
sd = MATH_I3
ss(1,3) = sqrt(2.0_pReal)/4.0_pReal
more error checking
2019-09-21 06:46:08 +05:30
sd(3,3) = cOverA/sqrt(8.0_pReal/3.0_pReal)
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(Ntrans)
no need to prefix internal parameters also, use CAPITALS for parameters, but not for module prefixes (does not work for IO and HDF5 anyway)
2020-03-10 18:15:00 +05:30
x = FCCTOHEX_SYSTEMTRANS(1:3,i)/norm2(FCCTOHEX_SYSTEMTRANS(1:3,i))
z = FCCTOHEX_SYSTEMTRANS(4:6,i)/norm2(FCCTOHEX_SYSTEMTRANS(4:6,i))
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
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
enddo
else
more error checking
2019-09-21 06:46:08 +05:30
call IO_error(132,ext_msg='buildTransformationSystem')
to transpose already when constructing the interaction matrix
2019-04-13 04:16:27 +05:30
endif
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
2019-10-10 16:41:02 +05:30
!--------------------------------------------------------------------------------------------------
!> @brief select active systems as strings
!--------------------------------------------------------------------------------------------------
cleaning
2020-01-03 17:10:25 +05:30
function getlabels(active,potential,system) result(labels)
clearer structure
2020-02-25 22:02:49 +05:30
we consider indvidual systems, not families
2020-01-03 16:30:19 +05:30
integer, dimension(:), intent(in) :: &
active, & !< # of active systems per family
potential !< # of potential systems per family
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
2019-10-10 16:41:02 +05:30
integer :: &
a, & !< index of active system
typo!
2019-10-18 20:43:19 +05:30
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
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
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
2020-01-03 16:30:19 +05:30
label(i:i) = '['
get labels of slip and twin systems this info is for HDF5 output
2019-10-10 16:41:02 +05:30
direction: do j = 1, size(system,1)/2
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
2019-10-10 16:41:02 +05:30
label(i+3:i+3) = ' '
i = i + 3
enddo direction
label(i:i) = ']'
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 = i +1
we consider indvidual systems, not families
2020-01-03 16:30:19 +05:30
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
2019-10-10 16:41:02 +05:30
label(i+3:i+3) = ' '
i = i + 3
enddo normal
label(i:i) = ')'
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
labels(s) = label
enddo activeSystems
enddo 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
!--------------------------------------------------------------------------------------------------
using central functionality
2020-12-28 15:33:29 +05:30
function lattice_equivalent_nu(C,assumption) result(nu)
more explicit and flexible
2020-03-13 12:31:25 +05:30
correct type
2020-03-14 18:23:21 +05:30
real(pReal), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation)
character(len=*), intent(in) :: assumption !< Assumption ('Voigt' = isostrain, 'Reuss' = isostress)
real(pReal) :: K, mu, nu
using central functionality
2020-12-28 15:33:29 +05:30
correct type
2020-03-14 18:23:21 +05:30
logical :: error
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
more explicit and flexible
2020-03-13 12:31:25 +05:30
if (IO_lc(assumption) == 'voigt') then
K = (C(1,1)+C(2,2)+C(3,3) +2.0_pReal*(C(1,2)+C(2,3)+C(1,3))) &
/ 9.0_pReal
elseif(IO_lc(assumption) == 'reuss') then
call math_invert(S,error,C)
use Fortran internals for error handling
2020-11-11 20:27:05 +05:30
if(error) error stop 'matrix inversion failed'
more explicit and flexible
2020-03-13 12:31:25 +05:30
K = 1.0_pReal &
/ (S(1,1)+S(2,2)+S(3,3) +2.0_pReal*(S(1,2)+S(2,3)+S(1,3)))
else
use Fortran internals for error handling
2020-11-11 20:27:05 +05:30
error stop 'invalid assumption'
more explicit and flexible
2020-03-13 12:31:25 +05:30
K = 0.0_pReal
endif
using central functionality
2020-12-28 15:33:29 +05:30
mu = lattice_equivalent_mu(C,assumption)
more explicit and flexible
2020-03-13 12:31:25 +05:30
nu = (1.5_pReal*K -mu)/(3.0_pReal*K+mu)
using central functionality
2020-12-28 15:33:29 +05:30
end function lattice_equivalent_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
!--------------------------------------------------------------------------------------------------
using central functionality
2020-12-28 15:33:29 +05:30
function lattice_equivalent_mu(C,assumption) result(mu)
more explicit and flexible
2020-03-13 12:31:25 +05:30
correct type
2020-03-14 18:23:21 +05:30
real(pReal), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation)
character(len=*), intent(in) :: assumption !< Assumption ('Voigt' = isostrain, 'Reuss' = isostress)
real(pReal) :: mu
using central functionality
2020-12-28 15:33:29 +05:30
correct type
2020-03-14 18:23:21 +05:30
logical :: error
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
more explicit and flexible
2020-03-13 12:31:25 +05:30
if (IO_lc(assumption) == 'voigt') then
mu = (1.0_pReal*(C(1,1)+C(2,2)+C(3,3)) -1.0_pReal*(C(1,2)+C(2,3)+C(1,3)) +3.0_pReal*(C(4,4)+C(5,5)+C(6,6))) &
/ 15.0_pReal
elseif(IO_lc(assumption) == 'reuss') then
call math_invert(S,error,C)
use Fortran internals for error handling
2020-11-11 20:27:05 +05:30
if(error) error stop 'matrix inversion failed'
more explicit and flexible
2020-03-13 12:31:25 +05:30
mu = 15.0_pReal &
/ (4.0_pReal*(S(1,1)+S(2,2)+S(3,3)) -4.0_pReal*(S(1,2)+S(2,3)+S(1,3)) +3.0_pReal*(S(4,4)+S(5,5)+S(6,6)))
else
use Fortran internals for error handling
2020-11-11 20:27:05 +05:30
error stop 'invalid assumption'
more explicit and flexible
2020-03-13 12:31:25 +05:30
mu = 0.0_pReal
endif
using central functionality
2020-12-28 15:33:29 +05:30
end function lattice_equivalent_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
!--------------------------------------------------------------------------------------------------
use 'error stop' - does not require IO - prints stack trace
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!> @brief Check correctness of some lattice 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
real(pReal), dimension(:,:,:), allocatable :: CoSy
real(pReal), dimension(:,:), allocatable :: system
real(pReal), dimension(6,6) :: C
real(pReal), dimension(2) :: r
real(pReal) :: lambda
call random_number(r)
system = reshape([1.0_pReal+r(1),0.0_pReal,0.0_pReal, 0.0_pReal,1.0_pReal+r(2),0.0_pReal],[6,1])
using consistent names for Bravais lattice in Fortran and Python
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CoSy = buildCoordinateSystem([1],[1],system,'cF',0.0_pReal)
use 'error stop' - does not require IO - prints stack trace
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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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call random_number(C)
C(1,1) = C(1,1) + 1.0_pReal
using consistent names for Bravais lattice in Fortran and Python
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C = applyLatticeSymmetryC66(C,'aP')
using central functionality
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if(dNeq(C(6,6),lattice_equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/voigt'
if(dNeq(C(6,6),lattice_equivalent_mu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_mu/reuss'
using consistent names for Bravais lattice in Fortran and Python
2020-11-29 03:07:03 +05:30
use centralized (and tested) funtionality
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lambda = C(1,2)
using central functionality
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if(dNeq(lambda*0.5_pReal/(lambda+lattice_equivalent_mu(C,'voigt')), &
lattice_equivalent_nu(C,'voigt'),1.0e-12_pReal)) error stop 'equivalent_nu/voigt'
if(dNeq(lambda*0.5_pReal/(lambda+lattice_equivalent_mu(C,'reuss')), &
lattice_equivalent_nu(C,'reuss'),1.0e-12_pReal)) error stop 'equivalent_nu/reuss'
use centralized (and tested) funtionality
2020-03-14 21:59:08 +05:30
more reasonable name
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end subroutine selfTest
use centralized (and tested) funtionality
2020-03-14 21:59:08 +05:30
Fixed issue with previous commit
2014-08-14 17:51:51 +05:30
end module lattice