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Merge branch 'nonSchmid-fix' into 'development' 

corrected sign definition of <111>{110} slip systems

See merge request damask/DAMASK!816
This commit is contained in:
Martin Diehl 2023-09-15 16:56:32 +00:00
parent f08b4db7b8 4de21b5f86
commit 96699f994f
12 changed files with 179 additions and 145 deletions
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2
PRIVATE

@ -1 +1 @@
Subproject commit 9623d3d50e11a086e456b7fddc25fae67266911d Subproject commit ed4e161d4302852a31c59a1d1d9b11d49f1a5427

2
examples/config/phase/mechanical/plastic/dislotungsten_W.yaml
View File

@ -26,7 +26,7 @@ h_sl-sl: [0.009, 0.72, 0.009, 0.05, 0.05, 0.06, 0.09]
w: [2.992e-09] # 11b w: [2.992e-09] # 11b
# values in Cereceda et al. are high, using parameters from Gröger et al. # values in Cereceda et al. are high, using parameters from Gröger et al.
a_nonSchmid: [0.0, 0.56, 0.75] # Tab. 2 a_nonSchmid_110: [0.0, 0.56, 0.75] # Tab. 2
# (almost) no annhilation, adjustment needed for simulations beyond the yield point # (almost) no annhilation, adjustment needed for simulations beyond the yield point
i_sl: [1] # c, eq. (25) i_sl: [1] # c, eq. (25)

196
python/damask/_crystal.py
View File

@ -785,25 +785,25 @@ class Crystal():
_kinematics: Dict[BravaisLattice, Dict[CrystalKinematics, List[np.ndarray]]] = { _kinematics: Dict[BravaisLattice, Dict[CrystalKinematics, List[np.ndarray]]] = {
'cF': { 'cF': {
'slip': [np.array([ 'slip': [np.array([
[+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,-1,+0, +1,+1,+1], [+1,-1, 0, +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,+1,+0, -1,-1,+1], [-1,+1, 0, -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,+1,+0, +1,-1,-1], [+1,+1, 0, +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,-1,+0, -1,+1,-1]]), [-1,-1, 0, -1,+1,-1]]),
np.array([ np.array([
[+1,+1,+0, +1,-1,+0], [+1,+1, 0, +1,-1, 0],
[+1,-1,+0, +1,+1,+0], [+1,-1, 0, +1,+1, 0],
[+1,+0,+1, +1,+0,-1], [+1, 0,+1, +1, 0,-1],
[+1,+0,-1, +1,+0,+1], [+1, 0,-1, +1, 0,+1],
[+0,+1,+1, +0,+1,-1], [ 0,+1,+1, 0,+1,-1],
[+0,+1,-1, +0,+1,+1]])], [ 0,+1,-1, 0,+1,+1]])],
'twin': [np.array([ 'twin': [np.array([
[-2, 1, 1, 1, 1, 1], [-2, 1, 1, 1, 1, 1],
[ 1,-2, 1, 1, 1, 1], [ 1,-2, 1, 1, 1, 1],
@ -820,18 +820,18 @@ class Crystal():
}, },
'cI': { 'cI': {
'slip': [np.array([ 'slip': [np.array([
[+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, +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,+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,+0], [+1,+1,+1, +1,-1, 0],
[+1,+1,-1, -1,+1,+0]]), [-1,-1,+1, -1,+1, 0]]),
np.array([ np.array([
[-1,+1,+1, +2,+1,+1], [-1,+1,+1, +2,+1,+1],
[+1,+1,+1, -2,+1,+1], [+1,+1,+1, -2,+1,+1],
@ -886,33 +886,33 @@ class Crystal():
}, },
'hP': { 'hP': {
'slip': [np.array([ 'slip': [np.array([
[+2,-1,-1,+0, +0,+0,+0,+1], [+2,-1,-1, 0, 0, 0, 0,+1],
[-1,+2,-1,+0, +0,+0,+0,+1], [-1,+2,-1, 0, 0, 0, 0,+1],
[-1,-1,+2,+0, +0,+0,+0,+1]]), [-1,-1,+2, 0, 0, 0, 0,+1]]),
np.array([ np.array([
[+2,-1,-1,+0, +0,+1,-1,+0], [+2,-1,-1, 0, 0,+1,-1, 0],
[-1,+2,-1,+0, -1,+0,+1,+0], [-1,+2,-1, 0, -1, 0,+1, 0],
[-1,-1,+2,+0, +1,-1,+0,+0]]), [-1,-1,+2, 0, +1,-1, 0, 0]]),
np.array([ np.array([
[-1,+2,-1,+0, +1,+0,-1,+1], [-1,+2,-1, 0, +1, 0,-1,+1],
[-2,+1,+1,+0, +0,+1,-1,+1], [-2,+1,+1, 0, 0,+1,-1,+1],
[-1,-1,+2,+0, -1,+1,+0,+1], [-1,-1,+2, 0, -1,+1, 0,+1],
[+1,-2,+1,+0, -1,+0,+1,+1], [+1,-2,+1, 0, -1, 0,+1,+1],
[+2,-1,-1,+0, +0,-1,+1,+1], [+2,-1,-1, 0, 0,-1,+1,+1],
[+1,+1,-2,+0, +1,-1,+0,+1]]), [+1,+1,-2, 0, +1,-1, 0,+1]]),
np.array([ np.array([
[-2,+1,+1,+3, +1,+0,-1,+1], [-2,+1,+1,+3, +1, 0,-1,+1],
[-1,-1,+2,+3, +1,+0,-1,+1], [-1,-1,+2,+3, +1, 0,-1,+1],
[-1,-1,+2,+3, +0,+1,-1,+1], [-1,-1,+2,+3, 0,+1,-1,+1],
[+1,-2,+1,+3, +0,+1,-1,+1], [+1,-2,+1,+3, 0,+1,-1,+1],
[+1,-2,+1,+3, -1,+1,+0,+1], [+1,-2,+1,+3, -1,+1, 0,+1],
[+2,-1,-1,+3, -1,+1,+0,+1], [+2,-1,-1,+3, -1,+1, 0,+1],
[+2,-1,-1,+3, -1,+0,+1,+1], [+2,-1,-1,+3, -1, 0,+1,+1],
[+1,+1,-2,+3, -1,+0,+1,+1], [+1,+1,-2,+3, -1, 0,+1,+1],
[+1,+1,-2,+3, +0,-1,+1,+1], [+1,+1,-2,+3, 0,-1,+1,+1],
[-1,+2,-1,+3, +0,-1,+1,+1], [-1,+2,-1,+3, 0,-1,+1,+1],
[-1,+2,-1,+3, +1,-1,+0,+1], [-1,+2,-1,+3, +1,-1, 0,+1],
[-2,+1,+1,+3, +1,-1,+0,+1]]), [-2,+1,+1,+3, +1,-1, 0,+1]]),
np.array([ np.array([
[-1,-1,+2,+3, +1,+1,-2,+2], [-1,-1,+2,+3, +1,+1,-2,+2],
[+1,-2,+1,+3, -1,+2,-1,+2], [+1,-2,+1,+3, -1,+2,-1,+2],
@ -951,61 +951,61 @@ class Crystal():
}, },
'tI': { 'tI': {
'slip': [np.array([ 'slip': [np.array([
[+0,+0,+1, +1,+0,+0], [ 0, 0,+1, +1, 0, 0],
[+0,+0,+1, +0,+1,+0]]), [ 0, 0,+1, 0,+1, 0]]),
np.array([ np.array([
[+0,+0,+1, +1,+1,+0], [ 0, 0,+1, +1,+1, 0],
[+0,+0,+1, -1,+1,+0]]), [ 0, 0,+1, -1,+1, 0]]),
np.array([ np.array([
[+0,+1,+0, +1,+0,+0], [ 0,+1, 0, +1, 0, 0],
[+1,+0,+0, +0,+1,+0]]), [+1, 0, 0, 0,+1, 0]]),
np.array([ np.array([
[+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,+0], [-1,-1,-1, -1,+1, 0],
[-1,-1,+1, -1,+1,+0]]), [-1,-1,+1, -1,+1, 0]]),
np.array([ np.array([
[+1,-1,+0, +1,+1,+0], [+1,-1, 0, +1,+1, 0],
[+1,+1,+0, +1,-1,+0]]), [+1,+1, 0, +1,-1, 0]]),
np.array([ np.array([
[+0,+1,+1, +1,+0,+0], [ 0,+1,+1, +1, 0, 0],
[+0,-1,+1, +1,+0,+0], [ 0,-1,+1, +1, 0, 0],
[-1,+0,+1, +0,+1,+0], [-1, 0,+1, 0,+1, 0],
[+1,+0,+1, +0,+1,+0]]), [+1, 0,+1, 0,+1, 0]]),
np.array([ np.array([
[+0,+1,+0, +0,+0,+1], [ 0,+1, 0, 0, 0,+1],
[+1,+0,+0, +0,+0,+1]]), [+1, 0, 0, 0, 0,+1]]),
np.array([ np.array([
[+1,+1,+0, +0,+0,+1], [+1,+1, 0, 0, 0,+1],
[-1,+1,+0, +0,+0,+1]]), [-1,+1, 0, 0, 0,+1]]),
np.array([ np.array([
[+0,+1,-1, +0,+1,+1], [ 0,+1,-1, 0,+1,+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],
[+1,+0,-1, +1,+0,+1]]), [+1, 0,-1, +1, 0,+1]]),
np.array([ np.array([
[+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, +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,+0,-1], [+1,+1,+1, +1, 0,-1],
[+1,-1,+1, +1,+0,-1]]), [+1,-1,+1, +1, 0,-1]]),
np.array([ np.array([
[+1,+0,+0, +0,+1,+1], [+1, 0, 0, 0,+1,+1],
[+1,+0,+0, +0,+1,-1], [+1, 0, 0, 0,+1,-1],
[+0,+1,+0, +1,+0,+1], [ 0,+1, 0, +1, 0,+1],
[+0,+1,+0, +1,+0,-1]]), [ 0,+1, 0, +1, 0,-1]]),
np.array([ np.array([
[+0,+1,-1, +2,+1,+1], [ 0,+1,-1, +2,+1,+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],
[-1,+0,-1, -1,+2,+1], [-1, 0,-1, -1,+2,+1],
[+0,+1,-1, -2,+1,+1], [ 0,+1,-1, -2,+1,+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],
[+1,+0,-1, +1,-2,+1]]), [+1, 0,-1, +1,-2,+1]]),
np.array([ np.array([
[-1,+1,+1, +2,+1,+1], [-1,+1,+1, +2,+1,+1],
[-1,-1,+1, +2,-1,+1], [-1,-1,+1, +2,-1,+1],

24
python/tests/resources/Orientation/cI_slip.txt vendored
View File

@ -1,23 +1,23 @@
3x3:1_Schmid 3x3:2_Schmid 3x3:3_Schmid 3x3:4_Schmid 3x3:5_Schmid 3x3:6_Schmid 3x3:7_Schmid 3x3:8_Schmid 3x3:9_Schmid 3x3:1_Schmid 3x3:2_Schmid 3x3:3_Schmid 3x3:4_Schmid 3x3:5_Schmid 3x3:6_Schmid 3x3:7_Schmid 3x3:8_Schmid 3x3:9_Schmid
0.0 0.4082482904638631 0.408248290463863 0.0 -0.408248290463863 -0.40824829046386296 0.0 0.4082482904638631 0.408248290463863 0.0 0.4082482904638631 0.408248290463863 0.0 -0.408248290463863 -0.40824829046386296 0.0 0.4082482904638631 0.408248290463863
0.0 -0.408248290463863 -0.40824829046386296 0.0 -0.408248290463863 -0.40824829046386296 0.0 0.4082482904638631 0.408248290463863 0.0 0.408248290463863 0.40824829046386296 0.0 0.408248290463863 0.40824829046386296 0.0 -0.4082482904638631 -0.408248290463863
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-0.2357022603955158 -0.4714045207910316 0.23570226039551584 0.2357022603955159 0.4714045207910318 -0.23570226039551595 0.2357022603955159 0.4714045207910318 -0.23570226039551595 -0.2357022603955158 -0.4714045207910316 0.23570226039551584 0.2357022603955159 0.4714045207910318 -0.23570226039551595 0.2357022603955159 0.4714045207910318 -0.23570226039551595
0.23570226039551587 0.23570226039551584 0.47140452079103173 0.23570226039551587 0.23570226039551584 0.47140452079103173 -0.2357022603955159 -0.23570226039551587 -0.4714045207910318 0.23570226039551587 0.23570226039551584 0.47140452079103173 0.23570226039551587 0.23570226039551584 0.47140452079103173 -0.2357022603955159 -0.23570226039551587 -0.4714045207910318
-0.2357022603955159 0.2357022603955159 0.4714045207910318 0.23570226039551587 -0.23570226039551587 -0.47140452079103173 -0.2357022603955159 0.2357022603955159 0.4714045207910318 -0.2357022603955159 0.2357022603955159 0.4714045207910318 0.23570226039551587 -0.23570226039551587 -0.47140452079103173 -0.2357022603955159 0.2357022603955159 0.4714045207910318
@ -36,7 +36,7 @@
-0.30860669992418377 0.1543033499620919 -0.46291004988627565 0.3086066999241839 -0.15430334996209197 0.4629100498862758 0.3086066999241839 -0.15430334996209197 0.4629100498862758 -0.30860669992418377 0.1543033499620919 -0.46291004988627565 0.3086066999241839 -0.15430334996209197 0.4629100498862758 0.3086066999241839 -0.15430334996209197 0.4629100498862758
0.3086066999241839 0.1543033499620919 -0.4629100498862758 0.3086066999241839 0.1543033499620919 -0.4629100498862758 0.3086066999241839 0.1543033499620919 -0.4629100498862758 0.3086066999241839 0.1543033499620919 -0.4629100498862758 0.3086066999241839 0.1543033499620919 -0.4629100498862758 0.3086066999241839 0.1543033499620919 -0.4629100498862758
0.3086066999241839 0.4629100498862758 0.15430334996209188 -0.3086066999241838 -0.4629100498862757 -0.15430334996209186 0.3086066999241839 0.4629100498862758 0.15430334996209188 0.3086066999241839 0.4629100498862758 0.15430334996209188 -0.3086066999241838 -0.4629100498862757 -0.15430334996209186 0.3086066999241839 0.4629100498862758 0.15430334996209188
-0.3086066999241838 0.4629100498862757 0.15430334996209188 -0.3086066999241838 0.4629100498862757 0.15430334996209188 0.3086066999241839 -0.4629100498862758 -0.1543033499620919 -0.3086066999241838 0.4629100498862757 0.1543033499620919 -0.3086066999241838 0.4629100498862757 0.1543033499620919 0.3086066999241839 -0.4629100498862758 -0.15430334996209194
0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194
-0.30860669992418377 -0.46291004988627565 0.15430334996209194 0.3086066999241839 0.4629100498862758 -0.154303349962092 0.3086066999241839 0.4629100498862758 -0.154303349962092 -0.30860669992418377 -0.46291004988627565 0.15430334996209194 0.3086066999241839 0.4629100498862758 -0.154303349962092 0.3086066999241839 0.4629100498862758 -0.154303349962092
-0.46291004988627565 -0.15430334996209186 -0.3086066999241837 0.4629100498862758 0.1543033499620919 0.3086066999241838 0.4629100498862758 0.1543033499620919 0.3086066999241838 -0.46291004988627565 -0.15430334996209186 -0.3086066999241837 0.4629100498862758 0.1543033499620919 0.3086066999241838 0.4629100498862758 0.1543033499620919 0.3086066999241838
@ -45,5 +45,5 @@
0.4629100498862758 0.1543033499620919 -0.3086066999241839 -0.4629100498862757 -0.15430334996209188 0.3086066999241838 0.4629100498862758 0.1543033499620919 -0.3086066999241839 0.4629100498862758 0.1543033499620919 -0.3086066999241839 -0.4629100498862757 -0.15430334996209188 0.3086066999241838 0.4629100498862758 0.1543033499620919 -0.3086066999241839
-0.46291004988627565 -0.3086066999241837 -0.1543033499620918 0.4629100498862758 0.3086066999241838 0.15430334996209188 0.4629100498862758 0.3086066999241838 0.15430334996209188 -0.46291004988627565 -0.3086066999241837 -0.1543033499620918 0.4629100498862758 0.3086066999241838 0.15430334996209188 0.4629100498862758 0.3086066999241838 0.15430334996209188
-0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194
0.4629100498862757 -0.3086066999241838 0.1543033499620919 0.4629100498862757 -0.3086066999241838 0.1543033499620919 -0.4629100498862758 0.3086066999241839 -0.15430334996209194 0.4629100498862757 -0.3086066999241838 0.15430334996209188 0.4629100498862757 -0.3086066999241838 0.15430334996209188 -0.4629100498862758 0.3086066999241839 -0.1543033499620919
0.4629100498862758 0.3086066999241838 -0.154303349962092 -0.4629100498862757 -0.30860669992418377 0.15430334996209197 0.4629100498862758 0.3086066999241838 -0.154303349962092 0.4629100498862758 0.3086066999241838 -0.154303349962092 -0.4629100498862757 -0.30860669992418377 0.15430334996209197 0.4629100498862758 0.3086066999241838 -0.154303349962092

7
python/tests/test_Orientation.py
View File

@ -319,9 +319,7 @@ class TestOrientation:
eu = o.related(model).as_Euler_angles(degrees=True) eu = o.related(model).as_Euler_angles(degrees=True)
if update: if update:
coords = np.array([(1,i+1) for i,x in enumerate(eu)]) coords = np.array([(1,i+1) for i,x in enumerate(eu)])
Table(eu,{'Eulers':(3,)})\ Table({'Eulers':(3,)},eu).set('pos',coords).save(reference)
.add('pos',coords)\
.save(reference)
assert np.allclose(eu,Table.load(reference).get('Eulers')) assert np.allclose(eu,Table.load(reference).get('Eulers'))
def test_basis_real(self): def test_basis_real(self):
@ -369,8 +367,7 @@ class TestOrientation:
reference = res_path/f'{lattice}_{mode}.txt' reference = res_path/f'{lattice}_{mode}.txt'
P = O.Schmid(N_slip='*') if mode == 'slip' else O.Schmid(N_twin='*') P = O.Schmid(N_slip='*') if mode == 'slip' else O.Schmid(N_twin='*')
if update: if update:
table = Table(P.reshape(-1,9),{'Schmid':(3,3,)}) Table({'Schmid':(3,3,)},P.reshape(-1,9)).save(reference)
table.save(reference)
assert np.allclose(P,Table.load(reference).get('Schmid')) assert np.allclose(P,Table.load(reference).get('Schmid'))
def test_Schmid_invalid(self): def test_Schmid_invalid(self):

35
src/crystal.f90
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@ -123,18 +123,21 @@ module crystal
real(pREAL), dimension(3+3,CI_NSLIP), parameter :: & real(pREAL), dimension(3+3,CI_NSLIP), parameter :: &
CI_SYSTEMSLIP = reshape(real([& CI_SYSTEMSLIP = reshape(real([&
! <111>{110} systems ! <111>{110} systems
! Sign convention follows Table 1 of 10.1016/j.ijplas.2020.102733
! to allow for universal calculation of non-glide plane normal n1 = Rot(-m,60°) @ n
! The choice matters since Rot(-m,60°) @ n ≠ Rot(m,60°) @ -n ..!
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, 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, 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, 0, & 1, 1, 1, 1,-1, 0, &
1, 1,-1, -1, 1, 0, & -1,-1, 1, -1, 1, 0, &
! <111>{112} systems ! <111>{112} systems
-1, 1, 1, 2, 1, 1, & -1, 1, 1, 2, 1, 1, &
1, 1, 1, -2, 1, 1, & 1, 1, 1, -2, 1, 1, &
@ -1445,10 +1448,10 @@ end function crystal_SchmidMatrix_slip
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function crystal_SchmidMatrix_twin(Ntwin,lattice,cOverA) result(SchmidMatrix) function crystal_SchmidMatrix_twin(Ntwin,lattice,cOverA) result(SchmidMatrix)
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
real(pREAL), intent(in) :: cOverA !< c/a ratio real(pREAL), intent(in) :: cOverA !< c/a ratio
real(pREAL), dimension(3,3,sum(Ntwin)) :: SchmidMatrix real(pREAL), dimension(3,3,sum(Ntwin)) :: SchmidMatrix
real(pREAL), dimension(3,3,sum(Ntwin)) :: coordinateSystem real(pREAL), dimension(3,3,sum(Ntwin)) :: coordinateSystem
real(pREAL), dimension(:,:), allocatable :: twinSystems real(pREAL), dimension(:,:), allocatable :: twinSystems
@ -1521,10 +1524,10 @@ end function crystal_SchmidMatrix_trans
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function crystal_SchmidMatrix_cleavage(Ncleavage,lattice,cOverA) result(SchmidMatrix) function crystal_SchmidMatrix_cleavage(Ncleavage,lattice,cOverA) result(SchmidMatrix)
integer, dimension(:), intent(in) :: Ncleavage !< number of active cleavage systems per family integer, dimension(:), intent(in) :: Ncleavage !< number of active cleavage systems per family
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol) character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
real(pREAL), intent(in) :: cOverA !< c/a ratio real(pREAL), intent(in) :: cOverA !< c/a ratio
real(pREAL), dimension(3,3,3,sum(Ncleavage)) :: SchmidMatrix real(pREAL), dimension(3,3,3,sum(Ncleavage)) :: SchmidMatrix
real(pREAL), dimension(3,3,sum(Ncleavage)) :: coordinateSystem real(pREAL), dimension(3,3,sum(Ncleavage)) :: coordinateSystem
real(pREAL), dimension(:,:), allocatable :: cleavageSystems real(pREAL), dimension(:,:), allocatable :: cleavageSystems
@ -1904,7 +1907,7 @@ end function buildInteraction
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function buildCoordinateSystem(active,potential,system,lattice,cOverA) result(coordinateSystem) function buildCoordinateSystem(active,potential,system,lattice,cOverA) result(coordinateSystem)
integer, dimension(:), intent(in) :: & integer, dimension(:), intent(in) :: &
active, & !< # of active systems per family active, & !< # of active systems per family
potential !< # of potential systems per family potential !< # of potential systems per family
real(pREAL), dimension(:,:), intent(in) :: & real(pREAL), dimension(:,:), intent(in) :: &

2
src/grid/spectral_utilities.f90
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@ -674,6 +674,7 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
logical :: errmatinv logical :: errmatinv
character(len=pSTRLEN):: formatString character(len=pSTRLEN):: formatString
mask_stressVector = .not. reshape(transpose(mask_stress), [9]) mask_stressVector = .not. reshape(transpose(mask_stress), [9])
size_reduced = count(mask_stressVector) size_reduced = count(mask_stressVector)
if (size_reduced > 0) then if (size_reduced > 0) then
@ -696,6 +697,7 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
write(formatString, '(i2)') size_reduced write(formatString, '(i2)') size_reduced
formatString = '(/,1x,a,/,'//trim(formatString)//'('//trim(formatString)//'(2x,es9.2,1x)/))' formatString = '(/,1x,a,/,'//trim(formatString)//'('//trim(formatString)//'(2x,es9.2,1x)/))'
print trim(formatString), 'C * S (load) ', transpose(matmul(c_reduced,s_reduced)) print trim(formatString), 'C * S (load) ', transpose(matmul(c_reduced,s_reduced))
print trim(formatString), 'C (load) ', transpose(c_reduced)
print trim(formatString), 'S (load) ', transpose(s_reduced) print trim(formatString), 'S (load) ', transpose(s_reduced)
if (errmatinv) error stop 'matrix inversion error' if (errmatinv) error stop 'matrix inversion error'
end if end if

48
src/math.f90
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@ -24,6 +24,12 @@ module math
implicit none(type,external) implicit none(type,external)
public public
interface math_expand
module procedure math_expand_int
module procedure math_expand_real
end interface math_expand
#if __INTEL_COMPILER >= 1900 #if __INTEL_COMPILER >= 1900
! do not make use of associated entities available to other modules ! do not make use of associated entities available to other modules
private :: & private :: &
@ -136,7 +142,7 @@ end subroutine math_init
pure recursive subroutine math_sort(a, istart, iend, sortDim) pure recursive subroutine math_sort(a, istart, iend, sortDim)
integer, dimension(:,:), intent(inout) :: a integer, dimension(:,:), intent(inout) :: a
integer, intent(in),optional :: istart,iend, sortDim integer, optional, intent(in) :: istart,iend, sortDim
integer :: ipivot,s,e,d integer :: ipivot,s,e,d
@ -199,11 +205,11 @@ end subroutine math_sort
!> @details takes a set of numbers (a,b,c,...) and corresponding multiples (x,y,z,...) !> @details takes a set of numbers (a,b,c,...) and corresponding multiples (x,y,z,...)
!> to return a vector of x times a, y times b, z times c, ... !> to return a vector of x times a, y times b, z times c, ...
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
pure function math_expand(what,how) pure function math_expand_int(what,how)
real(pREAL), dimension(:), intent(in) :: what integer, dimension(:), intent(in) :: what
integer, dimension(:), intent(in) :: how integer, dimension(:), intent(in) :: how
real(pREAL), dimension(sum(how)) :: math_expand integer, dimension(sum(how)) :: math_expand_int
integer :: i integer :: i
@ -211,10 +217,33 @@ pure function math_expand(what,how)
if (sum(how) == 0) return if (sum(how) == 0) return
do i = 1, size(how) do i = 1, size(how)
math_expand(sum(how(1:i-1))+1:sum(how(1:i))) = what(mod(i-1,size(what))+1) math_expand_int(sum(how(1:i-1))+1:sum(how(1:i))) = what(mod(i-1,size(what))+1)
end do end do
end function math_expand end function math_expand_int
!--------------------------------------------------------------------------------------------------
!> @brief vector expansion
!> @details takes a set of numbers (a,b,c,...) and corresponding multiples (x,y,z,...)
!> to return a vector of x times a, y times b, z times c, ...
!--------------------------------------------------------------------------------------------------
pure function math_expand_real(what,how)
real(pREAL), dimension(:), intent(in) :: what
integer, dimension(:), intent(in) :: how
real(pREAL), dimension(sum(how)) :: math_expand_real
integer :: i
if (sum(how) == 0) return
do i = 1, size(how)
math_expand_real(sum(how(1:i-1))+1:sum(how(1:i))) = what(mod(i-1,size(what))+1)
end do
end function math_expand_real
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -1309,7 +1338,10 @@ subroutine math_selfTest()
if (any(abs([1.0_pREAL,2.0_pREAL,2.0_pREAL,1.0_pREAL,1.0_pREAL,1.0_pREAL] - & if (any(abs([1.0_pREAL,2.0_pREAL,2.0_pREAL,1.0_pREAL,1.0_pREAL,1.0_pREAL] - &
math_expand([1.0_pREAL,2.0_pREAL],[1,2,3])) > tol_math_check)) & math_expand([1.0_pREAL,2.0_pREAL],[1,2,3])) > tol_math_check)) &
error stop 'math_expand [1,2] by [1,2,3] => [1,2,2,1,1,1]' error stop 'math_expand_real [1,2] by [1,2,3] => [1,2,2,1,1,1]'
if (any(abs([1,2,2,1,1,1] - math_expand([1,2],[1,2,3])) /= 0)) &
error stop 'math_expand_int [1,2] by [1,2,3] => [1,2,2,1,1,1]'
call math_sort(sort_in_,1,3,2) call math_sort(sort_in_,1,3,2)
if (any(sort_in_ /= sort_out_)) & if (any(sort_in_ /= sort_out_)) &

2
src/phase_mechanical_plastic_dislotungsten.f90
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@ -153,7 +153,7 @@ module function plastic_dislotungsten_init() result(myPlasticity)
prm%P_sl = crystal_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph)) prm%P_sl = crystal_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph))
if (phase_lattice(ph) == 'cI') then if (phase_lattice(ph) == 'cI') then
a = pl%get_as1dReal('a_nonSchmid',defaultVal = emptyRealArray) a = pl%get_as1dReal('a_nonSchmid_110',defaultVal = emptyRealArray)
prm%P_nS_pos = crystal_nonSchmidMatrix(N_sl,a,+1) prm%P_nS_pos = crystal_nonSchmidMatrix(N_sl,a,+1)
prm%P_nS_neg = crystal_nonSchmidMatrix(N_sl,a,-1) prm%P_nS_neg = crystal_nonSchmidMatrix(N_sl,a,-1)
else else

2
src/phase_mechanical_plastic_kinehardening.f90
View File

@ -144,7 +144,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
prm%P = crystal_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph)) prm%P = crystal_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph))
if (phase_lattice(ph) == 'cI') then if (phase_lattice(ph) == 'cI') then
a = pl%get_as1dReal('a_nonSchmid',defaultVal=emptyRealArray) a = pl%get_as1dReal('a_nonSchmid_110',defaultVal=emptyRealArray)
prm%nonSchmidActive = size(a) > 0 prm%nonSchmidActive = size(a) > 0
prm%P_nS_pos = crystal_nonSchmidMatrix(N_sl,a,+1) prm%P_nS_pos = crystal_nonSchmidMatrix(N_sl,a,+1)
prm%P_nS_neg = crystal_nonSchmidMatrix(N_sl,a,-1) prm%P_nS_neg = crystal_nonSchmidMatrix(N_sl,a,-1)

2
src/phase_mechanical_plastic_nonlocal.f90
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@ -253,7 +253,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
prm%P_sl = crystal_SchmidMatrix_slip(ini%N_sl,phase_lattice(ph), phase_cOverA(ph)) prm%P_sl = crystal_SchmidMatrix_slip(ini%N_sl,phase_lattice(ph), phase_cOverA(ph))
if (phase_lattice(ph) == 'cI') then if (phase_lattice(ph) == 'cI') then
a = pl%get_as1dReal('a_nonSchmid',defaultVal = emptyRealArray) a = pl%get_as1dReal('a_nonSchmid_110',defaultVal = emptyRealArray)
if (size(a) > 0) prm%nonSchmidActive = .true. if (size(a) > 0) prm%nonSchmidActive = .true.
prm%P_nS_pos = crystal_nonSchmidMatrix(ini%N_sl,a,+1) prm%P_nS_pos = crystal_nonSchmidMatrix(ini%N_sl,a,+1)
prm%P_nS_neg = crystal_nonSchmidMatrix(ini%N_sl,a,-1) prm%P_nS_neg = crystal_nonSchmidMatrix(ini%N_sl,a,-1)

2
src/phase_mechanical_plastic_phenopowerlaw.f90
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@ -160,7 +160,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
prm%P_sl = crystal_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph)) prm%P_sl = crystal_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph))
if (phase_lattice(ph) == 'cI') then if (phase_lattice(ph) == 'cI') then
a = pl%get_as1dReal('a_nonSchmid',defaultVal=emptyRealArray) a = pl%get_as1dReal('a_nonSchmid_110',defaultVal=emptyRealArray)
if (size(a) > 0) prm%nonSchmidActive = .true. if (size(a) > 0) prm%nonSchmidActive = .true.
prm%P_nS_pos = crystal_nonSchmidMatrix(N_sl,a,+1) prm%P_nS_pos = crystal_nonSchmidMatrix(N_sl,a,+1)
prm%P_nS_neg = crystal_nonSchmidMatrix(N_sl,a,-1) prm%P_nS_neg = crystal_nonSchmidMatrix(N_sl,a,-1)