Merge remote-tracking branch 'origin/development' into dislotwin-fix-TWIP-TRIP

This commit is contained in:
Martin Diehl 2022-02-17 08:17:39 +01:00
commit eca57d3b5f
87 changed files with 1309 additions and 845 deletions

@ -1 +1 @@
Subproject commit 5774122bf48d637704bb4afb10b87c34a4dbcaba Subproject commit 0d639a9ba41db279b0d2825c8e8eddf0ccd91326

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@ -1,6 +1,7 @@
references: references:
- H.M. Ledbetter - H.M. Ledbetter,
physica status solidi (a) 85(1):89-96, 1984 physica status solidi (a) 85(1):89-96, 1984,
https://doi.org/10.1002/pssa.2210850111 https://doi.org/10.1002/pssa.2210850111
lattice: cF lattice: cF
rho: 7937.0 rho: 7937.0

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@ -1,4 +1,5 @@
references: references:
- https://en.wikipedia.org/wiki/Silver - https://en.wikipedia.org/wiki/Silver
lattice: cF lattice: cF
rho: 10490.0 rho: 10490.0

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@ -1,4 +1,5 @@
references: references:
- https://en.wikipedia.org/wiki/Aluminium - https://en.wikipedia.org/wiki/Aluminium
lattice: cF lattice: cF
rho: 2700.0 rho: 2700.0

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@ -1,4 +1,5 @@
references: references:
- https://en.wikipedia.org/wiki/Gold - https://en.wikipedia.org/wiki/Gold
lattice: cF lattice: cF
rho: 19300.0 rho: 19300.0

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@ -1,4 +1,5 @@
references: references:
- https://en.wikipedia.org/wiki/Copper - https://en.wikipedia.org/wiki/Copper
lattice: cF lattice: cF
rho: 8960.0 rho: 8960.0

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@ -1,4 +1,5 @@
references: references:
- https://en.wikipedia.org/wiki/Iron - https://en.wikipedia.org/wiki/Iron
lattice: cI lattice: cI
rho: 7874.0 rho: 7874.0

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@ -2,6 +2,7 @@ references:
- D. Tromans, - D. Tromans,
International Journal of Recent Research and Applied Studies 6(4):462-483, 2011, International Journal of Recent Research and Applied Studies 6(4):462-483, 2011,
https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf
lattice: hP lattice: hP
c/a: 1.62350 c/a: 1.62350
rho: 1740.0 rho: 1740.0

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@ -1,4 +1,5 @@
references: references:
- https://en.wikipedia.org/wiki/Nickel - https://en.wikipedia.org/wiki/Nickel
lattice: cF lattice: cF
rho: 8908.0 rho: 8908.0

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@ -0,0 +1,9 @@
references:
- J.A. Rayne and B.S. Chandrasekhar,
Physical Review 120(5):1658-1663, 1960,
https://doi.org/10.1103/PhysRev.120.1658
- https://en.wikipedia.org/wiki/Tin
lattice: tI
c/a: 0.5458 # T=300K (c=31.83nm, a=5.832nm)
rho: 7265.0

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@ -1,6 +1,7 @@
references: references:
- https://www.totalmateria.com/page.aspx?ID=CheckArticle&site=ktn&NM=221 - https://www.totalmateria.com/page.aspx?ID=CheckArticle&site=ktn&NM=221
- https://en.wikipedia.org/wiki/Titanium - https://en.wikipedia.org/wiki/Titanium
lattice: hP lattice: hP
c/a: 1.587 c/a: 1.587
rho: 4506.0 rho: 4506.0

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@ -1,4 +1,5 @@
references: references:
- https://en.wikipedia.org/wiki/Tungsten - https://en.wikipedia.org/wiki/Tungsten
lattice: cI lattice: cI
rho: 19300.0 rho: 19300.0

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@ -0,0 +1,2 @@
lattice: tI
c/a: 0.55

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@ -1,11 +1,13 @@
type: anisobrittle type: anisobrittle
output: [f_phi]
N_cl: [3] N_cl: [3]
g_crit: [0.5e+7] g_crit: [0.5e+7]
s_crit: [0.006666] s_crit: [0.006666]
dot_o: 1.e-3 dot_o: 1.e-3
q: 20 q: 20
output: [f_phi]
D_11: 1.0 D_11: 1.0
mu: 0.001 mu: 0.001

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@ -1,7 +1,7 @@
type: isobrittle type: isobrittle
W_crit: 1400000.0
output: [f_phi] output: [f_phi]
W_crit: 1400000.0
D_11: 1.0 D_11: 1.0
mu: 0.001 mu: 0.001

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@ -0,0 +1,2 @@
lattice: hP
c/a: 1.6333

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@ -1,7 +1,13 @@
type: thermalexpansion type: thermalexpansion
references: references:
- R.H. Bogaard et al. - R.H. Bogaard et al.,
Thermochimica Acta 218:373-393, 1993 Thermochimica Acta 218:373-393, 1993,
https://doi.org/10.1016/0040-6031(93)80437-F https://doi.org/10.1016/0040-6031(93)80437-F,
A_11: 15.0e-6 fit to Fig. 6 (T_min=100K, T_max=1400K)
T_ref: 300.0
A_11: 2.068e-08
A_11,T: 1.579e-09
A_11,T^2: 3.449e-13
T_ref: 293.15

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@ -1,5 +1,7 @@
type: thermalexpansion type: thermalexpansion
references: references:
- https://en.wikipedia.org/wiki/Thermal_expansion - https://en.wikipedia.org/wiki/Thermal_expansion,
293.15K
A_11: 23.1e-6 A_11: 23.1e-6
T_ref: 293.15

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@ -1,5 +1,7 @@
type: thermalexpansion type: thermalexpansion
references: references:
- https://en.wikipedia.org/wiki/Thermal_expansion - https://en.wikipedia.org/wiki/Thermal_expansion,
293.15K
A_11: 14.e-6 A_11: 14.e-6
T_ref: 293.15

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@ -1,8 +1,11 @@
type: thermalexpansion type: thermalexpansion
references: references:
- https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg, - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
fitted from image description (Scilab code) fit to image description (Scilab code)
A_11: 12.70371e-6 A_11: 12.70371e-6
A_11,T: 7.54e-9 A_11,T: 7.54e-9
A_11,T^2: -1.0e-11 A_11,T^2: -1.0e-11
T_ref: 273.0 T_ref: 273.0

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@ -1,5 +1,7 @@
type: thermalexpansion type: thermalexpansion
references: references:
- https://en.wikipedia.org/wiki/Thermal_expansion - https://en.wikipedia.org/wiki/Thermal_expansion,
293.15K
A_11: 17.e-6 A_11: 17.e-6
T_ref: 293.15

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@ -1,5 +1,7 @@
type: thermalexpansion type: thermalexpansion
references: references:
- https://en.wikipedia.org/wiki/Thermal_expansion - https://en.wikipedia.org/wiki/Thermal_expansion,
293.15K
A_11: 11.8e-6 A_11: 11.8e-6
T_ref: 293.15

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@ -0,0 +1,17 @@
type: thermalexpansion
references:
- V.T. Deshpande and D.B. Sirdeshmukh,
Acta Crystallographica 15:294-295, 1962,
https://doi.org/10.1107/S0365110X62000742,
fit to Tab. 2 (T_min=30ºC, T_max=210ºC)
A_11: 1.639e-05
A_11,T: 1.799e-08
A_11,T^2: 1.734e-10
A_33: 3.263e-05
A_33,T: 1.387e-08
A_33,T^2: 5.794e-10
T_ref: 293.15

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@ -1,5 +1,7 @@
type: thermalexpansion type: thermalexpansion
references: references:
- https://en.wikipedia.org/wiki/Thermal_expansion - https://en.wikipedia.org/wiki/Thermal_expansion,
293.15K
A_11: 4.5e-6 A_11: 4.5e-6
T_ref: 293.15

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@ -1,7 +1,10 @@
type: thermalexpansion type: thermalexpansion
references: references:
- https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg - https://commons.wikimedia.org/wiki/File:Coefficient_dilatation_lineique_aciers.svg,
fitted from image description (Scilab code) fit to image description (Scilab code)
A_11: 11.365e-6 A_11: 11.365e-6
A_11,T: 5.0e-9 A_11,T: 5.0e-9
T_ref: 273.0 T_ref: 273.0

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@ -1,8 +1,10 @@
type: Hooke type: Hooke
references: references:
- H.M. Ledbetter - H.M. Ledbetter,
physica status solidi (a) 85(1):89-96, 1984 physica status solidi (a) 85(1):89-96, 1984,
https://doi.org/10.1002/pssa.2210850111 https://doi.org/10.1002/pssa.2210850111
C_11: 204.6e+9 C_11: 204.6e+9
C_12: 137.7e+9 C_12: 137.7e+9
C_44: 126.2e+9 C_44: 126.2e+9

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@ -1,4 +1,5 @@
type: Hooke type: Hooke
references: references:
- J.R. Neighbours and G.A. Alers, - J.R. Neighbours and G.A. Alers,
Physical Review 111:707-712, 1958, Physical Review 111:707-712, 1958,
@ -7,8 +8,6 @@ references:
Journal of Applied Physics 37:3567-3572, 1966, Journal of Applied Physics 37:3567-3572, 1966,
https://doi.org/10.1063/1.1708903 https://doi.org/10.1063/1.1708903
T_ref: 300
C_11: 122.9e+9 C_11: 122.9e+9
C_11,T: -313.5e+5 C_11,T: -313.5e+5
C_11,T^2: -107.3e+2 C_11,T^2: -107.3e+2
@ -20,3 +19,5 @@ C_12,T^2: -681.6e+1
C_44: 42.63e+9 C_44: 42.63e+9
C_44,T: -180.5e+5 C_44,T: -180.5e+5
C_44,T^2: -353.8e+1 C_44,T^2: -353.8e+1
T_ref: 300

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@ -1,22 +1,25 @@
type: Hooke type: Hooke
references: references:
- G.N. Kamm and G.A. Alers, - G.N. Kamm and G.A. Alers,
Journal of Applied Physics 35:327-330, 1964, Journal of Applied Physics 35:327-330, 1964,
https://doi.org/10.1063/1.1713309 https://doi.org/10.1063/1.1713309,
fit to Tab. I (T_min=100K, T_max=300K)
- D. Gerlich and E.S. Fisher, - D. Gerlich and E.S. Fisher,
Journal of Physics and Chemistry of Solids 30:1197-1205, 1969 Journal of Physics and Chemistry of Solids 30:1197-1205, 1969
https://doi.org/10.1016/0022-3697(69)90377-1 https://doi.org/10.1016/0022-3697(69)90377-1,
fit to Tab. 2 (T_min=293K, T_max=900K)
T_ref: 300 C_11: 106.9e+9
C_11,T: -3.685e+7
C_11,T^2: -1.016e+4
C_11: 106.1e+9 C_12: 60.55e+9
C_11,T: -359.3e+5 C_12,T: -8.307e+6
C_11,T^2: -152.7e+2 C_12,T^2: -4.353e+3
C_12: 57.83e+9 C_44: 28.37e+9
C_12,T: -781.6e+4 C_44,T: -1.418e+7
C_12,T^2: -551.3e+1 C_44,T^2: -3.253e+3
C_44: 24.31e+9 T_ref: 293.15
C_44,T: -142.9e+5
C_44,T^2: -404.6e+1

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@ -1,9 +1,11 @@
type: Hooke type: Hooke
references: references:
- J.P. Hirth and J. Lothe, - J.P. Hirth and J. Lothe,
Theory of Dislocations, 1982, Theory of Dislocations, 1982,
John Wiley & Sons, John Wiley & Sons,
page 837 page 837
C_11: 186.e+9 C_11: 186.e+9
C_12: 157.e+9 C_12: 157.e+9
C_44: 42.e+9 C_44: 42.e+9

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@ -1,7 +1,21 @@
type: Hooke type: Hooke
references: references:
- https://www.mit.edu/~6.777/matprops/copper.htm, - W.C. Overton, Jr. and J. Gaffney,
fixed typo Physical Review 98(4):969-977, 1955,
C_11: 168.3e+9 https://doi.org/10.1103/PhysRev.98.969,
C_12: 122.1e+9 fit to Tab. I (T_min=100K, T_max=300K)
C_44: 75.7e+9
C_11: 168.6e+9
C_11,T: -3.779e+7
C_11,T^2: -2.536e+4
C_12: 121.5e+9
C_12,T: -1.632e+7
C_12,T^2: -1.116e+4
C_44: 75.59e+9
C_44,T: -2.912e+7
C_44,T^2: -1.669e+4
T_ref: 293.15

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@ -1,19 +1,21 @@
type: Hooke type: Hooke
references: references:
- D.J. Dever, - D.J. Dever,
Journal of Applied Physics 43(8):3293-3301, 1972, Journal of Applied Physics 43(8):3293-3301, 1972,
https://doi.org/10.1063/1.1661710 https://doi.org/10.1063/1.1661710
fit to Tab. II (T_min=25ºC, T_max=880ºC)
T_ref: 300 C_11: 232.1e+9
C_11,T: -4.678e+7
C_11,T^2: -5.762e+4
C_11: 231.7e+9 C_12: 135.9e+9
C_11,T: -47.6e+6 C_12,T: -1.695e+7
C_11,T^2: -54.4e+3 C_12,T^2: 1.555e+3
C_12: 135.8e+9 C_44: 117.0e+9
C_12,T: -12.9e+6 C_44,T: -2.047e+7
C_12,T^2: -7.3e+3 C_44,T^2: -2.814e+2
C_44: 116.8e+9 T_ref: 293.15
C_44,T: -19.4e+6
C_44,T^2: -2.5e+3

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@ -1,10 +1,29 @@
type: Hooke type: Hooke
references: references:
- D. Tromans, - L.J. Slutsky and C.W. Garland,
International Journal of Recent Research and Applied Studies 6(4):462-483, 2011, Physical Review 107(4):972-976, 1957,
https://www.arpapress.com/Volumes/Vol6Issue4/IJRRAS_6_4_14.pdf https://doi.org/10.1103/PhysRev.107.972,
C_11: 59.3e+9 fit to Tab. I (T_min=100K, T_max=300K)
C_33: 61.5e+9
C_44: 16.4e+9 C_11: 59.50e+9
C_12: 25.7e+9 C_11,T: -1.930e+7
C_13: 21.4e+9 C_11,T^2: -1.215e+4
C_33: 61.72e+9
C_33,T: -2.175e+7
C_33,T^2: -5.624e+3
C_44: 16.46e+9
C_44,T: -1.006e+7
C_44,T^2: -7.692e+3
C_12: 25.62e+9
C_12,T: -2.216e+6
C_12,T^2: -4.138e+3
C_13: 21.46e+9
C_13,T: -1.921e+6
C_13,T^2: -4.283e+3
T_ref: 293.15

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@ -1,9 +1,21 @@
type: Hooke type: Hooke
references: references:
- J.P. Hirth and J. Lothe, - G.A. Alers,
Theory of Dislocations, 1982, Journal of Physics and Chemistry of Solids 13(1-2):40-55, 1960,
John Wiley & Sons, https://doi.org/10.1016/0022-3697(60)90125-6,
page 837 fit to Tab. 2 (T_min=100K, T_max=700K)
C_11: 246.5e+9
C_12: 147.3e+9 C_11: 251.0e+9
C_44: 124.7e+9 C_11,T: -4.998e+7
C_11,T^2: -2.952e+4
C_12: 150.0e+9
C_12,T: -4.269e+6
C_12,T^2: -6.429e+3
C_44: 123.7e+9
C_44,T: -3.618e+7
C_44,T^2: -7.024e+3
T_ref: 293.15

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@ -1,8 +1,10 @@
type: Hooke type: Hooke
references: references:
- S.A. Kim and W.L. Johnson, - S.A. Kim and W.L. Johnson,
Materials Science & Engineering A 452-453:633-639, 2007, Materials Science & Engineering A 452-453:633-639, 2007,
https://doi.org/10.1016/j.msea.2006.11.147 https://doi.org/10.1016/j.msea.2006.11.147
C_11: 268.1e+9 C_11: 268.1e+9
C_12: 111.2e+9 C_12: 111.2e+9
C_44: 79.06e+9 C_44: 79.06e+9

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@ -0,0 +1,32 @@
type: Hooke
references:
- J.A. Rayne and B.S. Chandrasekhar,
Physical Review 120(5):1658-1663, 1960,
https://doi.org/10.1103/PhysRev.120.1658,
fit to Fig. 2 (T_min=100K, T_max=300K) and Tab. IV (C_13, T_min=77K, T_max=300K)
C_11: 72.90e+9
C_11,T: -4.399e+7
C_11,T^2: -2.645e+4
C_12: 59.27e+9
C_12,T: 1.058e+7
C_12,T^2: 1.002e+4
C_13: 35.80e+9
C_13,T: -2.870e+6
C_33: 88.78e+9
C_33,T: -5.250e+7
C_33,T^2: 3.546e+3
C_44: 22.26e+9
C_44,T: -1.982e+7
C_44,T^2: -8.711e+3
C_66: 24.18e+9
C_66,T: -1.806e+7
C_66,T^2: -4.112e+3
T_ref: 293.15

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@ -1,4 +1,5 @@
type: Hooke type: Hooke
references: references:
- D. Music et al., - D. Music et al.,
Applied Physics Letters 99(19):191904, 2007, Applied Physics Letters 99(19):191904, 2007,
@ -6,6 +7,7 @@ references:
- S.L. Wong et al., - S.L. Wong et al.,
Acta Materialia 118:140-151, 2016, Acta Materialia 118:140-151, 2016,
https://doi.org/10.1016/j.actamat.2016.07.032 https://doi.org/10.1016/j.actamat.2016.07.032
C_11: 175.0e+9 C_11: 175.0e+9
C_12: 115.0e+9 C_12: 115.0e+9
C_44: 135.0e+9 C_44: 135.0e+9

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@ -1,10 +1,33 @@
type: Hooke type: Hooke
references: references:
- L. Wang et al., - E.S. Fisher and C.J. Renken,
Acta Materialia 132:598-610, 2017, Physical Review 135(2A):A482-A494, 1964,
https://doi.org/10.1016/j.actamat.2017.05.015 https://doi.org/10.1103/PhysRev.135.A482,
C_11: 162.4e+9 fit to Tab. IV (T_min=150K, T_max=250K)
C_33: 181.6e+9 - H. Ogi et al.,
C_44: 47.2e+9 Acta Materialia 52(7):2075-2080, 2004,
C_12: 92.e+9 https://doi.org/10.1016/j.actamat.2004.01.002,
C_13: 69.e+9 fit to Fig. 3 (T_min=300K, T_max=900K)
C_11: 162.6e+9
C_11,T: -6.150e+7
C_11,T^2: -5.557e+2
C_33: 183.3e+9
C_33,T: -1.655e+07
C_33,T^2: -1.022e+04
C_44: 45.80e+9
C_44,T: -2.936e+07
C_44,T^2: 7.120e+02
C_12: 89.97e+9
C_12,T: 2.776e+6
C_12,T^2: -2.389e+4
C_13: 69.53e+9
C_13,T: 1.057e+7
C_13,T^2: -2.966e+3
T_ref: 293.15

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@ -1,8 +1,20 @@
type: Hooke type: Hooke
references: references:
- D. Cereceda et al., - F.H. Featherston and J.R. Nieghbours,
International Journal of Plasticity 78:242-265, 2016, Physical Review 130(4):1324-1333,
https://doi.org/10.1016/j.ijplas.2015.09.002 https://doi.org/10.1103/PhysRev.130.1324,
C_11: 523.e+9 fit to Tab. III (T_min=100K, T_max=300K)
C_12: 202.e+9
C_44: 161.e+9 C_11: 523.6e+9
C_11,T: -7.607e+7
C_11,T^2: -1.551e+5
C_12: 205.1e+9
C_12,T: -2.843e+6
C_44: 160.8e+9
C_44,T: -1.057e+7
C_44,T^2: 9.933e+3
T_ref: 293.15

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@ -1,8 +1,10 @@
type: Hooke type: Hooke
references: references:
- T. Maiti and P. Eisenlohr, - T. Maiti and P. Eisenlohr,
Scripta Materialia 145:37-40, 2018, Scripta Materialia 145:37-40, 2018,
https://doi.org/10.1016/j.scriptamat.2017.09.047 https://doi.org/10.1016/j.scriptamat.2017.09.047
C_11: 1.e+8 C_11: 1.e+8
C_12: 1.e+6 C_12: 1.e+6
C_44: 4.95e+7 C_44: 4.95e+7

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@ -1,4 +1,5 @@
type: dislotungsten type: dislotungsten
references: references:
- D. Cereceda et al., - D. Cereceda et al.,
International Journal of Plasticity 78:242-265, 2016, International Journal of Plasticity 78:242-265, 2016,
@ -6,8 +7,11 @@ references:
- R. Gröger et al., - R. Gröger et al.,
Acta Materialia 56(19):5412-5425, 2008, Acta Materialia 56(19):5412-5425, 2008,
https://doi.org/10.1016/j.actamat.2008.07.037 https://doi.org/10.1016/j.actamat.2008.07.037
output: [Lambda_sl] output: [Lambda_sl]
N_sl: [12] N_sl: [12]
b_sl: [2.72e-10] b_sl: [2.72e-10]
rho_mob_0: [1.0e+9] # estimated from section 3.2 rho_mob_0: [1.0e+9] # estimated from section 3.2
rho_dip_0: [1.0] # not given rho_dip_0: [1.0] # not given

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@ -1,4 +1,5 @@
type: dislotwin type: dislotwin
references: references:
- K. Sedighiani et al., - K. Sedighiani et al.,
International Journal of Plasticity 134:102779, 2020, International Journal of Plasticity 134:102779, 2020,
@ -6,8 +7,11 @@ references:
- K. Sedighiani et al., - K. Sedighiani et al.,
Mechanics of Materials, 164:104117, 2022, Mechanics of Materials, 164:104117, 2022,
https://doi.org/10.1016/j.mechmat.2021.104117 https://doi.org/10.1016/j.mechmat.2021.104117
output: [rho_dip, rho_mob] output: [rho_dip, rho_mob]
N_sl: [12, 12] N_sl: [12, 12]
b_sl: [2.49e-10, 2.49e-10] b_sl: [2.49e-10, 2.49e-10]
rho_mob_0: [2.81e12, 2.8e+12] rho_mob_0: [2.81e12, 2.8e+12]
rho_dip_0: [1.0, 1.0] # not given rho_dip_0: [1.0, 1.0] # not given

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@ -1,9 +1,12 @@
type: isotropic type: isotropic
references: references:
- T. Maiti and P. Eisenlohr, - T. Maiti and P. Eisenlohr,
Scripta Materialia 145:37-40, 2018, Scripta Materialia 145:37-40, 2018,
https://doi.org/10.1016/j.scriptamat.2017.09.047 https://doi.org/10.1016/j.scriptamat.2017.09.047
output: [xi] output: [xi]
dot_gamma_0: 0.001 dot_gamma_0: 0.001
n: 20. n: 20.
xi_0: 0.3e+6 xi_0: 0.3e+6

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@ -1,10 +1,13 @@
type: nonlocal type: nonlocal
references: references:
C. Kords, - C. Kords,
On the role of dislocation transport in the constitutive description of crystal plasticity, On the role of dislocation transport in the constitutive description of crystal plasticity,
RWTH Aachen 2013, RWTH Aachen 2013,
http://publications.rwth-aachen.de/record/229993/files/4862.pdf http://publications.rwth-aachen.de/record/229993/files/4862.pdf
output: [rho_u_ed_pos, rho_b_ed_pos, rho_u_ed_neg, rho_b_ed_neg, rho_u_sc_pos, rho_b_sc_pos, rho_u_sc_neg, rho_b_sc_neg, rho_d_ed, rho_d_sc] output: [rho_u_ed_pos, rho_b_ed_pos, rho_u_ed_neg, rho_b_ed_neg, rho_u_sc_pos, rho_b_sc_pos, rho_u_sc_neg, rho_b_sc_neg, rho_d_ed, rho_d_sc]
N_sl: [12] N_sl: [12]
b_sl: [2.86e-10] b_sl: [2.86e-10]

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@ -1,10 +1,13 @@
type: nonlocal type: nonlocal
references: references:
C. Kords, - C. Kords,
On the role of dislocation transport in the constitutive description of crystal plasticity, On the role of dislocation transport in the constitutive description of crystal plasticity,
RWTH Aachen 2013, RWTH Aachen 2013,
http://publications.rwth-aachen.de/record/229993/files/4862.pdf http://publications.rwth-aachen.de/record/229993/files/4862.pdf
output: [rho_u_ed_pos, rho_b_ed_pos, rho_u_ed_neg, rho_b_ed_neg, rho_u_sc_pos, rho_b_sc_pos, rho_u_sc_neg, rho_b_sc_neg, rho_d_ed, rho_d_sc] output: [rho_u_ed_pos, rho_b_ed_pos, rho_u_ed_neg, rho_b_ed_neg, rho_u_sc_pos, rho_b_sc_pos, rho_u_sc_neg, rho_b_sc_neg, rho_d_ed, rho_d_sc]
N_sl: [12] N_sl: [12]
b_sl: [2.48e-10] b_sl: [2.48e-10]

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@ -1,4 +1,5 @@
type: phenopowerlaw type: phenopowerlaw
references: references:
- W.F. Hosford et al., - W.F. Hosford et al.,
Acta Metallurgica 8(3):187-199, 1960, Acta Metallurgica 8(3):187-199, 1960,
@ -7,8 +8,11 @@ references:
- U.F. Kocks, - U.F. Kocks,
Metallurgical and Materials Transactions B 1:11211143, 1970, Metallurgical and Materials Transactions B 1:11211143, 1970,
https://doi.org/10.1007/BF02900224 https://doi.org/10.1007/BF02900224
output: [xi_sl, gamma_sl] output: [xi_sl, gamma_sl]
N_sl: [12] N_sl: [12]
n_sl: 20 n_sl: 20
a_sl: 3.1 a_sl: 3.1
h_0_sl-sl: 1.7e+8 h_0_sl-sl: 1.7e+8

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@ -1,4 +1,5 @@
type: phenopowerlaw type: phenopowerlaw
references: references:
- D. Ma et al., - D. Ma et al.,
Acta Materialia 103:796-808, 2016, Acta Materialia 103:796-808, 2016,
@ -9,8 +10,11 @@ references:
- U.F. Kocks, - U.F. Kocks,
Metallurgical and Materials Transactions B 1:11211143, 1970, Metallurgical and Materials Transactions B 1:11211143, 1970,
https://doi.org/10.1007/BF02900224 https://doi.org/10.1007/BF02900224
output: [xi_sl, gamma_sl] output: [xi_sl, gamma_sl]
N_sl: [12] N_sl: [12]
n_sl: 83.3 n_sl: 83.3
a_sl: 1.0 a_sl: 1.0
h_0_sl-sl: 75.0e+6 h_0_sl-sl: 75.0e+6

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@ -1,4 +1,5 @@
type: phenopowerlaw type: phenopowerlaw
references: references:
- T Takeuchi, - T Takeuchi,
Transactions of the Japan Institute of Metals 16(10):629-640, 1975, Transactions of the Japan Institute of Metals 16(10):629-640, 1975,
@ -7,8 +8,11 @@ references:
- U.F. Kocks, - U.F. Kocks,
Metallurgical and Materials Transactions B 1:11211143, 1970, Metallurgical and Materials Transactions B 1:11211143, 1970,
https://doi.org/10.1007/BF02900224 https://doi.org/10.1007/BF02900224
output: [xi_sl, gamma_sl] output: [xi_sl, gamma_sl]
N_sl: [12] N_sl: [12]
n_sl: 20 n_sl: 20
a_sl: 1.0 a_sl: 1.0
h_0_sl-sl: 2.4e+8 h_0_sl-sl: 2.4e+8

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@ -1,4 +1,5 @@
type: phenopowerlaw type: phenopowerlaw
references: references:
- C.C. Tasan et al., - C.C. Tasan et al.,
Acta Materialia 81:386-400, 2014, Acta Materialia 81:386-400, 2014,
@ -6,8 +7,11 @@ references:
- U.F. Kocks, - U.F. Kocks,
Metallurgical and Materials Transactions B 1:11211143, 1970, Metallurgical and Materials Transactions B 1:11211143, 1970,
https://doi.org/10.1007/BF02900224 https://doi.org/10.1007/BF02900224
output: [xi_sl, gamma_sl] output: [xi_sl, gamma_sl]
N_sl: [12, 12] N_sl: [12, 12]
n_sl: 20 n_sl: 20
a_sl: 2.25 a_sl: 2.25
h_0_sl-sl: 1.0e+9 h_0_sl-sl: 1.0e+9

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@ -1,4 +1,5 @@
type: phenopowerlaw type: phenopowerlaw
references: references:
- F. Wang et al., - F. Wang et al.,
Acta Materialia 80:77-93, 2014, Acta Materialia 80:77-93, 2014,

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@ -0,0 +1,33 @@
type: phenopowerlaw
references:
- A. Chakraborty and P. Eisenlohr,
Journal of Applied Physics 124:025302, 2018,
https://doi.org/10.1063/1.5029933
output: [xi_sl, gamma_sl]
N_sl: [2, 2, 2, 4, 2, 4, 2, 2, 4, 0, 0, 8]
n_sl: 6.0
a_sl: 2.0
h_0_sl-sl: 20.0e+6
xi_0_sl: [8.5e+6, 4.3e+6, 10.4e+6, 4.5e+6, 5.6e+6, 5.1e+6, 7.4e+6, 15.0e+6, 6.6e+6, 0.0, 0.0, 12.0e+6]
xi_inf_sl: [11.0e+6, 9.0e+6, 11.0e+6, 9.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 9.0e+6, 0.0, 0.0, 13.0e+6]
h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, # 50
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, # 100
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
-1.0, -1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
+1.0, -1.0, -1.0, 1.0, 1.0, -1.0, -1.0, 1.0, 1.0, 1.0, # 150
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0] # unused entries are indicated by -1.0
dot_gamma_0_sl: 2.6e-8

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@ -1,4 +1,5 @@
type: phenopowerlaw type: phenopowerlaw
references: references:
- C. Zambaldi et al., - C. Zambaldi et al.,
Journal of Materials Research 27(1):356-367, 2021, Journal of Materials Research 27(1):356-367, 2021,
@ -6,9 +7,11 @@ references:
- L. Wang et al., - L. Wang et al.,
Acta Materialia 132:598-610, 2017, Acta Materialia 132:598-610, 2017,
https://doi.org/10.1016/j.actamat.2017.05.015 https://doi.org/10.1016/j.actamat.2017.05.015
output: [gamma_sl] output: [gamma_sl]
N_sl: [3, 3, 0, 12] # basal, prism, -, 1. pyr<c+a> N_sl: [3, 3, 0, 12] # basal, prism, -, 1. pyr<c+a>
n_sl: 20 n_sl: 20
a_sl: 2.0 a_sl: 2.0
dot_gamma_0_sl: 0.001 dot_gamma_0_sl: 0.001

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@ -5,5 +5,6 @@ references:
- R.H. Bogaard et al. - R.H. Bogaard et al.
Thermochimica Acta 218:373-393, 1993 Thermochimica Acta 218:373-393, 1993
https://doi.org/10.1016/0040-6031(93)80437-F https://doi.org/10.1016/0040-6031(93)80437-F
C_p: 470.0 C_p: 470.0
K_11: 14.34 K_11: 14.34

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@ -1,5 +1,14 @@
references: references:
- https://www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html - J.G. Hust and A.B. Lankford,
Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
US Department of Commerce, Boulder, Colorado, 1984,
fit to Tab. 3.4.1 (RRR=1000, T_min=200K, T_max=900K)
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
K_11: 2.380e+2
K_11,T: 2.068e-3
K_11,T^2: -7.765e-5
T_ref: 293.15
C_p: 910.0 C_p: 910.0
K_11: 236.0

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@ -1,4 +1,5 @@
references: references:
- https://de.wikipedia.org/wiki/Gold - https://de.wikipedia.org/wiki/Gold
C_p: 128.0 C_p: 128.0
K_11: 320.0 K_11: 320.0

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@ -1,4 +1,14 @@
references: references:
- J.G. Hust and A.B. Lankford,
Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
US Department of Commerce, Boulder, Colorado, 1984,
fit to Tab. 2.4.1 (RRR=1000, T_min=200K, T_max=1000K)
- https://www.mit.edu/~6.777/matprops/copper.htm - https://www.mit.edu/~6.777/matprops/copper.htm
K_11: 4.039e+2
K_11,T: -8.119e-2
K_11,T^2: 1.454e-5
T_ref: 293.15
C_p: 385.0 C_p: 385.0
K_11: 401.0

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@ -0,0 +1,14 @@
references:
- J.G. Hust and A.B. Lankford,
Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
US Department of Commerce, Boulder, Colorado, 1984,
fit to Tab. 4.4.1 (RRR=300, T_min=200K, T_max=1000K)
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
K_11: 8.055e+1
K_11,T: -1.051e-1
K_11,T^2: 5.464e-5
T_ref: 293.15
C_p: 450.0

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@ -0,0 +1,14 @@
references:
- Y.S. Touloukian et al.,
TPRC Data Series Volume 1. Thermal conductivity - metallic elements and alloys,
IFI/Plenum, 1970,
fit to Tab. 35R (T_min=150K, T_max=500K)
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
K_11: 9.132e+1
K_11,T: -1.525e-1
K_11,T^2: 3.053e-4
T_ref: 293.15
C_p: 440.0

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@ -0,0 +1,18 @@
references:
- Y.S. Touloukian et al.,
TPRC Data Series Volume 1. Thermal conductivity - metallic elements and alloys,
IFI/Plenum, 1970,
fit to Tab. 61R (T_min=100K, T_max=400K)
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
K_11: 7.414e+1
K_11,T: -6.465e-2
K_11,T^2: 2.066e-4
K_33: 5.147e+1
K_33,T: -4.506e-2
K_33,T^2: 1.435e-4
T_ref: 293.15
C_p: 210.0

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@ -1,4 +1,14 @@
references: references:
- J.G. Hust and A.B. Lankford,
Thermal Conductivity of Aluminum, Copper, Iron, and Tungsten from 1K to the Melting Point,
US Department of Commerce, Boulder, Colorado, 1984,
fit to Tab. 5.4.1 (RRR=300, T_min=200K, T_max=1000K)
- https://www.mit.edu/~6.777/matprops/tungsten.htm - https://www.mit.edu/~6.777/matprops/tungsten.htm
K_11: 1.758e+2
K_11,T: -1.605e-1
K_11,T^2: 1.160e-4
T_ref: 293.15
C_p: 132.51 C_p: 132.51
K_11: 178.0

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@ -1,2 +1,3 @@
type: dissipation type: dissipation
kappa: .9 kappa: .9

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@ -1,3 +1,4 @@
type: externalheat type: externalheat
f_T: [1, 1, 0, 0] f_T: [1, 1, 0, 0]
t_n: [0, 500, 500.001, 1000] t_n: [0, 500, 500.001, 1000]

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@ -1,5 +1,6 @@
references: references:
- https://www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html - https://www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html - https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
C_p: 490.0 C_p: 490.0
K_11: 54.0 K_11: 54.0

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@ -1 +1 @@
v3.0.0-alpha5-608-g3e8d1a60d v3.0.0-alpha5-696-g6fce27dee

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@ -178,8 +178,9 @@ class ConfigMaterial(Config):
table : damask.Table table : damask.Table
Table that contains material information. Table that contains material information.
**kwargs **kwargs
Keyword arguments where the key is the name and the value specifies Keyword arguments where the key is the property name and
the label of the data column in the table. the value specifies either the label of the data column in the table
or a constant value.
Returns Returns
------- -------
@ -211,8 +212,23 @@ class ConfigMaterial(Config):
homogenization: {} homogenization: {}
phase: {} phase: {}
>>> cm.from_table(t,O='qu',phase='phase',homogenization='single_crystal')
material:
- constituents:
- O: [0.19, 0.8, 0.24, -0.51]
v: 1.0
phase: Aluminum
homogenization: single_crystal
- constituents:
- O: [0.8, 0.19, 0.24, -0.51]
v: 1.0
phase: Steel
homogenization: single_crystal
homogenization: {}
phase: {}
""" """
kwargs_ = {k:table.get(v) for k,v in kwargs.items()} kwargs_ = {k:table.get(v) if v in table.labels else np.atleast_2d([v]*len(table)).T for k,v in kwargs.items()}
_,idx = np.unique(np.hstack(list(kwargs_.values())),return_index=True,axis=0) _,idx = np.unique(np.hstack(list(kwargs_.values())),return_index=True,axis=0)
idx = np.sort(idx) idx = np.sort(idx)

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@ -2,10 +2,11 @@ from typing import Union, Dict, List, Tuple
import numpy as np import numpy as np
from ._typehints import FloatSequence, CrystalFamily, CrystalLattice, CrystalKinematics
from . import util from . import util
from . import Rotation from . import Rotation
lattice_symmetries = { lattice_symmetries: Dict[CrystalLattice, CrystalFamily] = {
'aP': 'triclinic', 'aP': 'triclinic',
'mP': 'monoclinic', 'mP': 'monoclinic',
@ -31,8 +32,8 @@ class Crystal():
"""Crystal lattice.""" """Crystal lattice."""
def __init__(self, *, def __init__(self, *,
family = None, family: CrystalFamily = None,
lattice = None, lattice: CrystalLattice = None,
a: float = None, b: float = None, c: float = None, a: float = None, b: float = None, c: float = None,
alpha: float = None, beta: float = None, gamma: float = None, alpha: float = None, beta: float = None, gamma: float = None,
degrees: bool = False): degrees: bool = False):
@ -130,9 +131,8 @@ class Crystal():
Crystal to check for equality. Crystal to check for equality.
""" """
if not isinstance(other, Crystal): return NotImplemented if not isinstance(other, Crystal) else \
return NotImplemented self.lattice == other.lattice and \
return self.lattice == other.lattice and \
self.parameters == other.parameters and \ self.parameters == other.parameters and \
self.family == other.family self.family == other.family
@ -208,7 +208,7 @@ class Crystal():
... } ... }
""" """
_basis = { _basis: Dict[CrystalFamily, Dict[str, np.ndarray]] = {
'cubic': {'improper':np.array([ [-1. , 0. , 1. ], 'cubic': {'improper':np.array([ [-1. , 0. , 1. ],
[ np.sqrt(2.) , -np.sqrt(2.) , 0. ], [ np.sqrt(2.) , -np.sqrt(2.) , 0. ],
[ 0. , np.sqrt(3.) , 0. ] ]), [ 0. , np.sqrt(3.) , 0. ] ]),
@ -315,19 +315,19 @@ class Crystal():
self.lattice[-1],None),dtype=float) self.lattice[-1],None),dtype=float)
def to_lattice(self, *, def to_lattice(self, *,
direction: np.ndarray = None, direction: FloatSequence = None,
plane: np.ndarray = None) -> np.ndarray: plane: FloatSequence = None) -> np.ndarray:
""" """
Calculate lattice vector corresponding to crystal frame direction or plane normal. Calculate lattice vector corresponding to crystal frame direction or plane normal.
Parameters Parameters
---------- ----------
direction|plane : numpy.ndarray of shape (...,3) direction|plane : numpy.ndarray, shape (...,3)
Vector along direction or plane normal. Vector along direction or plane normal.
Returns Returns
------- -------
Miller : numpy.ndarray of shape (...,3) Miller : numpy.ndarray, shape (...,3)
Lattice vector of direction or plane. Lattice vector of direction or plane.
Use util.scale_to_coprime to convert to (integer) Miller indices. Use util.scale_to_coprime to convert to (integer) Miller indices.
@ -341,19 +341,19 @@ class Crystal():
def to_frame(self, *, def to_frame(self, *,
uvw: np.ndarray = None, uvw: FloatSequence = None,
hkl: np.ndarray = None) -> np.ndarray: hkl: FloatSequence = None) -> np.ndarray:
""" """
Calculate crystal frame vector along lattice direction [uvw] or plane normal (hkl). Calculate crystal frame vector along lattice direction [uvw] or plane normal (hkl).
Parameters Parameters
---------- ----------
uvw|hkl : numpy.ndarray of shape (...,3) uvw|hkl : numpy.ndarray, shape (...,3)
Miller indices of crystallographic direction or plane normal. Miller indices of crystallographic direction or plane normal.
Returns Returns
------- -------
vector : numpy.ndarray of shape (...,3) vector : numpy.ndarray, shape (...,3)
Crystal frame vector along [uvw] direction or (hkl) plane normal. Crystal frame vector along [uvw] direction or (hkl) plane normal.
""" """
@ -366,7 +366,7 @@ class Crystal():
def kinematics(self, def kinematics(self,
mode: str) -> Dict[str, List[np.ndarray]]: mode: CrystalKinematics) -> Dict[str, List[np.ndarray]]:
""" """
Return crystal kinematics systems. Return crystal kinematics systems.
@ -381,7 +381,7 @@ class Crystal():
Directions and planes of deformation mode families. Directions and planes of deformation mode families.
""" """
_kinematics = { _kinematics: Dict[CrystalLattice, 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],
@ -626,7 +626,7 @@ class Crystal():
def relation_operations(self, def relation_operations(self,
model: str) -> Tuple[str, Rotation]: model: str) -> Tuple[CrystalLattice, Rotation]:
""" """
Crystallographic orientation relationships for phase transformations. Crystallographic orientation relationships for phase transformations.
@ -658,7 +658,7 @@ class Crystal():
https://doi.org/10.1016/j.actamat.2004.11.021 https://doi.org/10.1016/j.actamat.2004.11.021
""" """
_orientation_relationships = { _orientation_relationships: Dict[str, Dict[CrystalLattice,np.ndarray]] = {
'KS': { 'KS': {
'cF' : np.array([ 'cF' : np.array([
[[-1, 0, 1],[ 1, 1, 1]], [[-1, 0, 1],[ 1, 1, 1]],

View File

@ -1,8 +1,10 @@
import inspect import inspect
import copy import copy
from typing import Union, Callable, List, Dict, Any, Tuple, TypeVar
import numpy as np import numpy as np
from ._typehints import FloatSequence, IntSequence, CrystalFamily, CrystalLattice
from . import Rotation from . import Rotation
from . import Crystal from . import Crystal
from . import util from . import util
@ -33,6 +35,7 @@ _parameter_doc = \
""" """
MyType = TypeVar('MyType', bound='Orientation')
class Orientation(Rotation,Crystal): class Orientation(Rotation,Crystal):
""" """
@ -93,12 +96,13 @@ class Orientation(Rotation,Crystal):
@util.extend_docstring(_parameter_doc) @util.extend_docstring(_parameter_doc)
def __init__(self, def __init__(self,
rotation = np.array([1.0,0.0,0.0,0.0]), *, rotation: Union[FloatSequence, Rotation] = np.array([1.,0.,0.,0.]),
family = None, *,
lattice = None, family: CrystalFamily = None,
a = None,b = None,c = None, lattice: CrystalLattice = None,
alpha = None,beta = None,gamma = None, a: float = None, b: float = None, c: float = None,
degrees = False): alpha: float = None, beta: float = None, gamma: float = None,
degrees: bool = False):
""" """
New orientation. New orientation.
@ -115,13 +119,13 @@ class Orientation(Rotation,Crystal):
a=a,b=b,c=c, alpha=alpha,beta=beta,gamma=gamma, degrees=degrees) a=a,b=b,c=c, alpha=alpha,beta=beta,gamma=gamma, degrees=degrees)
def __repr__(self): def __repr__(self) -> str:
"""Represent.""" """Represent."""
return '\n'.join([Crystal.__repr__(self), return '\n'.join([Crystal.__repr__(self),
Rotation.__repr__(self)]) Rotation.__repr__(self)])
def __copy__(self: MyType,
def __copy__(self,rotation=None): rotation: Union[FloatSequence, Rotation] = None) -> MyType:
"""Create deep copy.""" """Create deep copy."""
dup = copy.deepcopy(self) dup = copy.deepcopy(self)
if rotation is not None: if rotation is not None:
@ -131,7 +135,9 @@ class Orientation(Rotation,Crystal):
copy = __copy__ copy = __copy__
def __eq__(self,other):
def __eq__(self,
other: object) -> bool:
""" """
Equal to other. Equal to other.
@ -141,12 +147,15 @@ class Orientation(Rotation,Crystal):
Orientation to check for equality. Orientation to check for equality.
""" """
if not isinstance(other, Orientation):
return NotImplemented
matching_type = self.family == other.family and \ matching_type = self.family == other.family and \
self.lattice == other.lattice and \ self.lattice == other.lattice and \
self.parameters == other.parameters self.parameters == other.parameters
return np.logical_and(matching_type,super(self.__class__,self.reduced).__eq__(other.reduced)) return np.logical_and(matching_type,super(self.__class__,self.reduced).__eq__(other.reduced))
def __ne__(self,other): def __ne__(self,
other: object) -> bool:
""" """
Not equal to other. Not equal to other.
@ -156,10 +165,14 @@ class Orientation(Rotation,Crystal):
Orientation to check for equality. Orientation to check for equality.
""" """
return np.logical_not(self==other) return np.logical_not(self==other) if isinstance(other, Orientation) else NotImplemented
def isclose(self,other,rtol=1e-5,atol=1e-8,equal_nan=True): def isclose(self: MyType,
other: MyType,
rtol: float = 1e-5,
atol: float = 1e-8,
equal_nan: bool = True) -> bool:
""" """
Report where values are approximately equal to corresponding ones of other Orientation. Report where values are approximately equal to corresponding ones of other Orientation.
@ -176,7 +189,7 @@ class Orientation(Rotation,Crystal):
Returns Returns
------- -------
mask : numpy.ndarray bool mask : numpy.ndarray of bool, shape (self.shape)
Mask indicating where corresponding orientations are close. Mask indicating where corresponding orientations are close.
""" """
@ -187,7 +200,11 @@ class Orientation(Rotation,Crystal):
def allclose(self,other,rtol=1e-5,atol=1e-8,equal_nan=True): def allclose(self: MyType,
other: MyType,
rtol: float = 1e-5,
atol: float = 1e-8,
equal_nan: bool = True) -> bool:
""" """
Test whether all values are approximately equal to corresponding ones of other Orientation. Test whether all values are approximately equal to corresponding ones of other Orientation.
@ -208,10 +225,11 @@ class Orientation(Rotation,Crystal):
Whether all values are close between both orientations. Whether all values are close between both orientations.
""" """
return np.all(self.isclose(other,rtol,atol,equal_nan)) return bool(np.all(self.isclose(other,rtol,atol,equal_nan)))
def __mul__(self,other): def __mul__(self: MyType,
other: Union[Rotation, 'Orientation']) -> MyType:
""" """
Compose this orientation with other. Compose this orientation with other.
@ -226,14 +244,15 @@ class Orientation(Rotation,Crystal):
Compound rotation self*other, i.e. first other then self rotation. Compound rotation self*other, i.e. first other then self rotation.
""" """
if isinstance(other,Orientation) or isinstance(other,Rotation): if isinstance(other, (Orientation,Rotation)):
return self.copy(rotation=Rotation.__mul__(self,Rotation(other.quaternion))) return self.copy(Rotation(self.quaternion)*Rotation(other.quaternion))
else: else:
raise TypeError('use "O@b", i.e. matmul, to apply Orientation "O" to object "b"') raise TypeError('use "O@b", i.e. matmul, to apply Orientation "O" to object "b"')
@staticmethod @staticmethod
def _split_kwargs(kwargs,target): def _split_kwargs(kwargs: Dict[str, Any],
target: Callable) -> Tuple[Dict[str, Any], ...]:
""" """
Separate keyword arguments in 'kwargs' targeted at 'target' from general keyword arguments of Orientation objects. Separate keyword arguments in 'kwargs' targeted at 'target' from general keyword arguments of Orientation objects.
@ -252,7 +271,7 @@ class Orientation(Rotation,Crystal):
Valid keyword arguments of Orientation object. Valid keyword arguments of Orientation object.
""" """
kws = () kws: Tuple[Dict[str, Any], ...] = ()
for t in (target,Orientation.__init__): for t in (target,Orientation.__init__):
kws += ({key: kwargs[key] for key in set(inspect.signature(t).parameters) & set(kwargs)},) kws += ({key: kwargs[key] for key in set(inspect.signature(t).parameters) & set(kwargs)},)
@ -265,104 +284,107 @@ class Orientation(Rotation,Crystal):
@classmethod @classmethod
@util.extended_docstring(Rotation.from_random, _parameter_doc) @util.extended_docstring(Rotation.from_random, _parameter_doc)
def from_random(cls,**kwargs): def from_random(cls, **kwargs) -> 'Orientation':
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_random) kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_random)
return cls(rotation=Rotation.from_random(**kwargs_rot),**kwargs_ori) return cls(rotation=Rotation.from_random(**kwargs_rot),**kwargs_ori)
@classmethod @classmethod
@util.extended_docstring(Rotation.from_quaternion,_parameter_doc) @util.extended_docstring(Rotation.from_quaternion,_parameter_doc)
def from_quaternion(cls,**kwargs): def from_quaternion(cls, **kwargs) -> 'Orientation':
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_quaternion) kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_quaternion)
return cls(rotation=Rotation.from_quaternion(**kwargs_rot),**kwargs_ori) return cls(rotation=Rotation.from_quaternion(**kwargs_rot),**kwargs_ori)
@classmethod @classmethod
@util.extended_docstring(Rotation.from_Euler_angles,_parameter_doc) @util.extended_docstring(Rotation.from_Euler_angles,_parameter_doc)
def from_Euler_angles(cls,**kwargs): def from_Euler_angles(cls, **kwargs) -> 'Orientation':
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_Euler_angles) kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_Euler_angles)
return cls(rotation=Rotation.from_Euler_angles(**kwargs_rot),**kwargs_ori) return cls(rotation=Rotation.from_Euler_angles(**kwargs_rot),**kwargs_ori)
@classmethod @classmethod
@util.extended_docstring(Rotation.from_axis_angle,_parameter_doc) @util.extended_docstring(Rotation.from_axis_angle,_parameter_doc)
def from_axis_angle(cls,**kwargs): def from_axis_angle(cls, **kwargs) -> 'Orientation':
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_axis_angle) kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_axis_angle)
return cls(rotation=Rotation.from_axis_angle(**kwargs_rot),**kwargs_ori) return cls(rotation=Rotation.from_axis_angle(**kwargs_rot),**kwargs_ori)
@classmethod @classmethod
@util.extended_docstring(Rotation.from_basis,_parameter_doc) @util.extended_docstring(Rotation.from_basis,_parameter_doc)
def from_basis(cls,**kwargs): def from_basis(cls, **kwargs) -> 'Orientation':
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_basis) kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_basis)
return cls(rotation=Rotation.from_basis(**kwargs_rot),**kwargs_ori) return cls(rotation=Rotation.from_basis(**kwargs_rot),**kwargs_ori)
@classmethod @classmethod
@util.extended_docstring(Rotation.from_matrix,_parameter_doc) @util.extended_docstring(Rotation.from_matrix,_parameter_doc)
def from_matrix(cls,**kwargs): def from_matrix(cls, **kwargs) -> 'Orientation':
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_matrix) kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_matrix)
return cls(rotation=Rotation.from_matrix(**kwargs_rot),**kwargs_ori) return cls(rotation=Rotation.from_matrix(**kwargs_rot),**kwargs_ori)
@classmethod @classmethod
@util.extended_docstring(Rotation.from_Rodrigues_vector,_parameter_doc) @util.extended_docstring(Rotation.from_Rodrigues_vector,_parameter_doc)
def from_Rodrigues_vector(cls,**kwargs): def from_Rodrigues_vector(cls, **kwargs) -> 'Orientation':
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_Rodrigues_vector) kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_Rodrigues_vector)
return cls(rotation=Rotation.from_Rodrigues_vector(**kwargs_rot),**kwargs_ori) return cls(rotation=Rotation.from_Rodrigues_vector(**kwargs_rot),**kwargs_ori)
@classmethod @classmethod
@util.extended_docstring(Rotation.from_homochoric,_parameter_doc) @util.extended_docstring(Rotation.from_homochoric,_parameter_doc)
def from_homochoric(cls,**kwargs): def from_homochoric(cls, **kwargs) -> 'Orientation':
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_homochoric) kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_homochoric)
return cls(rotation=Rotation.from_homochoric(**kwargs_rot),**kwargs_ori) return cls(rotation=Rotation.from_homochoric(**kwargs_rot),**kwargs_ori)
@classmethod @classmethod
@util.extended_docstring(Rotation.from_cubochoric,_parameter_doc) @util.extended_docstring(Rotation.from_cubochoric,_parameter_doc)
def from_cubochoric(cls,**kwargs): def from_cubochoric(cls, **kwargs) -> 'Orientation':
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_cubochoric) kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_cubochoric)
return cls(rotation=Rotation.from_cubochoric(**kwargs_rot),**kwargs_ori) return cls(rotation=Rotation.from_cubochoric(**kwargs_rot),**kwargs_ori)
@classmethod @classmethod
@util.extended_docstring(Rotation.from_spherical_component,_parameter_doc) @util.extended_docstring(Rotation.from_spherical_component,_parameter_doc)
def from_spherical_component(cls,**kwargs): def from_spherical_component(cls, **kwargs) -> 'Orientation':
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_spherical_component) kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_spherical_component)
return cls(rotation=Rotation.from_spherical_component(**kwargs_rot),**kwargs_ori) return cls(rotation=Rotation.from_spherical_component(**kwargs_rot),**kwargs_ori)
@classmethod @classmethod
@util.extended_docstring(Rotation.from_fiber_component,_parameter_doc) @util.extended_docstring(Rotation.from_fiber_component,_parameter_doc)
def from_fiber_component(cls,**kwargs): def from_fiber_component(cls, **kwargs) -> 'Orientation':
kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_fiber_component) kwargs_rot,kwargs_ori = Orientation._split_kwargs(kwargs,Rotation.from_fiber_component)
return cls(rotation=Rotation.from_fiber_component(**kwargs_rot),**kwargs_ori) return cls(rotation=Rotation.from_fiber_component(**kwargs_rot),**kwargs_ori)
@classmethod @classmethod
@util.extend_docstring(_parameter_doc) @util.extend_docstring(_parameter_doc)
def from_directions(cls,uvw,hkl,**kwargs): def from_directions(cls,
uvw: FloatSequence,
hkl: FloatSequence,
**kwargs) -> 'Orientation':
""" """
Initialize orientation object from two crystallographic directions. Initialize orientation object from two crystallographic directions.
Parameters Parameters
---------- ----------
uvw : list, numpy.ndarray of shape (...,3) uvw : numpy.ndarray, shape (...,3)
lattice direction aligned with lab frame x-direction. Lattice direction aligned with lab frame x-direction.
hkl : list, numpy.ndarray of shape (...,3) hkl : numpy.ndarray, shape (...,3)
lattice plane normal aligned with lab frame z-direction. Lattice plane normal aligned with lab frame z-direction.
""" """
o = cls(**kwargs) o = cls(**kwargs)
x = o.to_frame(uvw=uvw) x = o.to_frame(uvw=uvw)
z = o.to_frame(hkl=hkl) z = o.to_frame(hkl=hkl)
om = np.stack([x,np.cross(z,x),z],axis=-2) om = np.stack([x,np.cross(z,x),z],axis=-2)
return o.copy(rotation=Rotation.from_matrix(tensor.transpose(om/np.linalg.norm(om,axis=-1,keepdims=True)))) return o.copy(Rotation.from_matrix(tensor.transpose(om/np.linalg.norm(om,axis=-1,keepdims=True))))
@property @property
def equivalent(self): def equivalent(self: MyType) -> MyType:
""" """
Orientations that are symmetrically equivalent. Orientations that are symmetrically equivalent.
@ -372,11 +394,11 @@ class Orientation(Rotation,Crystal):
""" """
sym_ops = self.symmetry_operations sym_ops = self.symmetry_operations
o = sym_ops.broadcast_to(sym_ops.shape+self.shape,mode='right') o = sym_ops.broadcast_to(sym_ops.shape+self.shape,mode='right')
return self.copy(rotation=o*Rotation(self.quaternion).broadcast_to(o.shape,mode='left')) return self.copy(o*Rotation(self.quaternion).broadcast_to(o.shape,mode='left'))
@property @property
def reduced(self): def reduced(self: MyType) -> MyType:
"""Select symmetrically equivalent orientation that falls into fundamental zone according to symmetry.""" """Select symmetrically equivalent orientation that falls into fundamental zone according to symmetry."""
eq = self.equivalent eq = self.equivalent
ok = eq.in_FZ ok = eq.in_FZ
@ -387,13 +409,13 @@ class Orientation(Rotation,Crystal):
@property @property
def in_FZ(self): def in_FZ(self) -> Union[np.bool_, np.ndarray]:
""" """
Check whether orientation falls into fundamental zone of own symmetry. Check whether orientation falls into fundamental zone of own symmetry.
Returns Returns
------- -------
in : numpy.ndarray of bool, quaternion.shape in : numpy.ndarray of bool, shape (self.shape)
Whether Rodrigues-Frank vector falls into fundamental zone. Whether Rodrigues-Frank vector falls into fundamental zone.
Notes Notes
@ -431,13 +453,13 @@ class Orientation(Rotation,Crystal):
@property @property
def in_disorientation_FZ(self): def in_disorientation_FZ(self) -> np.ndarray:
""" """
Check whether orientation falls into fundamental zone of disorientations. Check whether orientation falls into fundamental zone of disorientations.
Returns Returns
------- -------
in : numpy.ndarray of bool, quaternion.shape in : numpy.ndarray of bool, shape (self.shape)
Whether Rodrigues-Frank vector falls into disorientation FZ. Whether Rodrigues-Frank vector falls into disorientation FZ.
References References
@ -471,8 +493,9 @@ class Orientation(Rotation,Crystal):
else: else:
return np.ones_like(rho[...,0],dtype=bool) return np.ones_like(rho[...,0],dtype=bool)
def disorientation(self,
def disorientation(self,other,return_operators=False): other: 'Orientation',
return_operators: bool = False) -> object:
""" """
Calculate disorientation between myself and given other orientation. Calculate disorientation between myself and given other orientation.
@ -490,7 +513,7 @@ class Orientation(Rotation,Crystal):
------- -------
disorientation : Orientation disorientation : Orientation
Disorientation between self and other. Disorientation between self and other.
operators : numpy.ndarray int of shape (...,2), conditional operators : numpy.ndarray of int, shape (...,2), conditional
Index of symmetrically equivalent orientation that rotated vector to the SST. Index of symmetrically equivalent orientation that rotated vector to the SST.
Notes Notes
@ -557,13 +580,15 @@ class Orientation(Rotation,Crystal):
) )
def average(self,weights=None,return_cloud=False): def average(self,
weights: FloatSequence = None,
return_cloud: bool = False):
""" """
Return orientation average over last dimension. Return orientation average over last dimension.
Parameters Parameters
---------- ----------
weights : numpy.ndarray, optional weights : numpy.ndarray, shape (self.shape), optional
Relative weights of orientations. Relative weights of orientations.
return_cloud : bool, optional return_cloud : bool, optional
Return the set of symmetrically equivalent orientations that was used in averaging. Return the set of symmetrically equivalent orientations that was used in averaging.
@ -583,31 +608,30 @@ class Orientation(Rotation,Crystal):
""" """
eq = self.equivalent eq = self.equivalent
m = eq.misorientation(self[...,0].reshape((1,)+self.shape[:-1]+(1,)) m = eq.misorientation(self[...,0].reshape((1,)+self.shape[:-1]+(1,)) # type: ignore
.broadcast_to(eq.shape))\ .broadcast_to(eq.shape)).as_axis_angle()[...,3] # type: ignore
.as_axis_angle()[...,3]
r = Rotation(np.squeeze(np.take_along_axis(eq.quaternion, r = Rotation(np.squeeze(np.take_along_axis(eq.quaternion,
np.argmin(m,axis=0)[np.newaxis,...,np.newaxis], np.argmin(m,axis=0)[np.newaxis,...,np.newaxis],
axis=0), axis=0),
axis=0)) axis=0))
return ( return ((self.copy(Rotation(r).average(weights)),self.copy(Rotation(r))) if return_cloud else
(self.copy(rotation=Rotation(r).average(weights)), self.copy(Rotation(r).average(weights))
self.copy(rotation=Rotation(r)))
if return_cloud else
self.copy(rotation=Rotation(r).average(weights))
) )
def to_SST(self,vector,proper=False,return_operators=False): def to_SST(self,
vector: FloatSequence,
proper: bool = False,
return_operators: bool = False) -> np.ndarray:
""" """
Rotate vector to ensure it falls into (improper or proper) standard stereographic triangle of crystal symmetry. Rotate vector to ensure it falls into (improper or proper) standard stereographic triangle of crystal symmetry.
Parameters Parameters
---------- ----------
vector : numpy.ndarray of shape (...,3) vector : numpy.ndarray, shape (...,3)
Lab frame vector to align with crystal frame direction. Lab frame vector to align with crystal frame direction.
Shape of vector blends with shape of own rotation array. Shape of vector blends with shape of own rotation array.
For example, a rotation array of shape (3,2) and a (2,4) vector array result in (3,2,4) outputs. For example, a rotation array of shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
proper : bool, optional proper : bool, optional
Consider only vectors with z >= 0, hence combine two neighboring SSTs. Consider only vectors with z >= 0, hence combine two neighboring SSTs.
Defaults to False. Defaults to False.
@ -617,15 +641,18 @@ class Orientation(Rotation,Crystal):
Returns Returns
------- -------
vector_SST : numpy.ndarray of shape (...,3) vector_SST : numpy.ndarray, shape (...,3)
Rotated vector falling into SST. Rotated vector falling into SST.
operators : numpy.ndarray int of shape (...), conditional operators : numpy.ndarray of int, shape (...), conditional
Index of symmetrically equivalent orientation that rotated vector to SST. Index of symmetrically equivalent orientation that rotated vector to SST.
""" """
vector_ = np.array(vector,float)
if vector_.shape[-1] != 3:
raise ValueError('input is not a field of three-dimensional vectors')
eq = self.equivalent eq = self.equivalent
blend = util.shapeblender(eq.shape,np.array(vector).shape[:-1]) blend = util.shapeblender(eq.shape,vector_.shape[:-1])
poles = eq.broadcast_to(blend,mode='right') @ np.broadcast_to(np.array(vector),blend+(3,)) poles = eq.broadcast_to(blend,mode='right') @ np.broadcast_to(vector_,blend+(3,))
ok = self.in_SST(poles,proper=proper) ok = self.in_SST(poles,proper=proper)
ok &= np.cumsum(ok,axis=0) == 1 ok &= np.cumsum(ok,axis=0) == 1
loc = np.where(ok) loc = np.where(ok)
@ -637,13 +664,15 @@ class Orientation(Rotation,Crystal):
) )
def in_SST(self,vector,proper=False): def in_SST(self,
vector: FloatSequence,
proper: bool = False) -> Union[np.bool_, np.ndarray]:
""" """
Check whether given crystal frame vector falls into standard stereographic triangle of own symmetry. Check whether given crystal frame vector falls into standard stereographic triangle of own symmetry.
Parameters Parameters
---------- ----------
vector : numpy.ndarray of shape (...,3) vector : numpy.ndarray, shape (...,3)
Vector to check. Vector to check.
proper : bool, optional proper : bool, optional
Consider only vectors with z >= 0, hence combine two neighboring SSTs. Consider only vectors with z >= 0, hence combine two neighboring SSTs.
@ -655,39 +684,43 @@ class Orientation(Rotation,Crystal):
Whether vector falls into SST. Whether vector falls into SST.
""" """
if not isinstance(vector,np.ndarray) or vector.shape[-1] != 3: vector_ = np.array(vector,float)
if vector_.shape[-1] != 3:
raise ValueError('input is not a field of three-dimensional vectors') raise ValueError('input is not a field of three-dimensional vectors')
if self.standard_triangle is None: # direct exit for no symmetry if self.standard_triangle is None: # direct exit for no symmetry
return np.ones_like(vector[...,0],bool) return np.ones_like(vector_[...,0],bool)
if proper: if proper:
components_proper = np.around(np.einsum('...ji,...i', components_proper = np.around(np.einsum('...ji,...i',
np.broadcast_to(self.standard_triangle['proper'], vector.shape+(3,)), np.broadcast_to(self.standard_triangle['proper'], vector_.shape+(3,)),
vector), 12) vector_), 12)
components_improper = np.around(np.einsum('...ji,...i', components_improper = np.around(np.einsum('...ji,...i',
np.broadcast_to(self.standard_triangle['improper'], vector.shape+(3,)), np.broadcast_to(self.standard_triangle['improper'], vector_.shape+(3,)),
vector), 12) vector_), 12)
return np.all(components_proper >= 0.0,axis=-1) \ return np.all(components_proper >= 0.0,axis=-1) \
| np.all(components_improper >= 0.0,axis=-1) | np.all(components_improper >= 0.0,axis=-1)
else: else:
components = np.around(np.einsum('...ji,...i', components = np.around(np.einsum('...ji,...i',
np.broadcast_to(self.standard_triangle['improper'], vector.shape+(3,)), np.broadcast_to(self.standard_triangle['improper'], vector_.shape+(3,)),
np.block([vector[...,:2],np.abs(vector[...,2:3])])), 12) np.block([vector_[...,:2],np.abs(vector_[...,2:3])])), 12)
return np.all(components >= 0.0,axis=-1) return np.all(components >= 0.0,axis=-1)
def IPF_color(self,vector,in_SST=True,proper=False): def IPF_color(self,
vector: FloatSequence,
in_SST: bool = True,
proper: bool = False) -> np.ndarray:
""" """
Map vector to RGB color within standard stereographic triangle of own symmetry. Map vector to RGB color within standard stereographic triangle of own symmetry.
Parameters Parameters
---------- ----------
vector : numpy.ndarray of shape (...,3) vector : numpy.ndarray, shape (...,3)
Vector to colorize. Vector to colorize.
Shape of vector blends with shape of own rotation array. Shape of vector blends with shape of own rotation array.
For example, a rotation array of shape (3,2) and a (2,4) vector array result in (3,2,4) outputs. For example, a rotation array of shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
in_SST : bool, optional in_SST : bool, optional
Consider symmetrically equivalent orientations such that poles are located in SST. Consider symmetrically equivalent orientations such that poles are located in SST.
Defaults to True. Defaults to True.
@ -697,7 +730,7 @@ class Orientation(Rotation,Crystal):
Returns Returns
------- -------
rgb : numpy.ndarray of shape (...,3) rgb : numpy.ndarray, shape (...,3)
RGB array of IPF colors. RGB array of IPF colors.
Examples Examples
@ -726,30 +759,30 @@ class Orientation(Rotation,Crystal):
components_improper = np.around(np.einsum('...ji,...i', components_improper = np.around(np.einsum('...ji,...i',
np.broadcast_to(self.standard_triangle['improper'], vector_.shape+(3,)), np.broadcast_to(self.standard_triangle['improper'], vector_.shape+(3,)),
vector_), 12) vector_), 12)
in_SST = np.all(components_proper >= 0.0,axis=-1) \ in_SST_ = np.all(components_proper >= 0.0,axis=-1) \
| np.all(components_improper >= 0.0,axis=-1) | np.all(components_improper >= 0.0,axis=-1)
components = np.where((in_SST & np.all(components_proper >= 0.0,axis=-1))[...,np.newaxis], components = np.where((in_SST_ & np.all(components_proper >= 0.0,axis=-1))[...,np.newaxis],
components_proper,components_improper) components_proper,components_improper)
else: else:
components = np.around(np.einsum('...ji,...i', components = np.around(np.einsum('...ji,...i',
np.broadcast_to(self .standard_triangle['improper'], vector_.shape+(3,)), np.broadcast_to(self .standard_triangle['improper'], vector_.shape+(3,)),
np.block([vector_[...,:2],np.abs(vector_[...,2:3])])), 12) np.block([vector_[...,:2],np.abs(vector_[...,2:3])])), 12)
in_SST = np.all(components >= 0.0,axis=-1) in_SST_ = np.all(components >= 0.0,axis=-1)
with np.errstate(invalid='ignore',divide='ignore'): with np.errstate(invalid='ignore',divide='ignore'):
rgb = (components/np.linalg.norm(components,axis=-1,keepdims=True))**0.5 # smoothen color ramps rgb = (components/np.linalg.norm(components,axis=-1,keepdims=True))**0.5 # smoothen color ramps
rgb = np.clip(rgb,0.,1.) # clip intensity rgb = np.clip(rgb,0.,1.) # clip intensity
rgb /= np.max(rgb,axis=-1,keepdims=True) # normalize to (HS)V = 1 rgb /= np.max(rgb,axis=-1,keepdims=True) # normalize to (HS)V = 1
rgb[np.broadcast_to(~in_SST[...,np.newaxis],rgb.shape)] = 0.0 rgb[np.broadcast_to(~in_SST_[...,np.newaxis],rgb.shape)] = 0.0
return rgb return rgb
@property @property
def symmetry_operations(self): def symmetry_operations(self) -> Rotation:
"""Symmetry operations as Rotations.""" """Symmetry operations as Rotations."""
_symmetry_operations = { _symmetry_operations: Dict[CrystalFamily, List] = {
'cubic': [ 'cubic': [
[ 1.0, 0.0, 0.0, 0.0 ], [ 1.0, 0.0, 0.0, 0.0 ],
[ 0.0, 1.0, 0.0, 0.0 ], [ 0.0, 1.0, 0.0, 0.0 ],
@ -819,22 +852,25 @@ class Orientation(Rotation,Crystal):
#################################################################################################### ####################################################################################################
# functions that require lattice, not just family # functions that require lattice, not just family
def to_pole(self,*,uvw=None,hkl=None,with_symmetry=False): def to_pole(self, *,
uvw: FloatSequence = None,
hkl: FloatSequence = None,
with_symmetry: bool = False) -> np.ndarray:
""" """
Calculate lab frame vector along lattice direction [uvw] or plane normal (hkl). Calculate lab frame vector along lattice direction [uvw] or plane normal (hkl).
Parameters Parameters
---------- ----------
uvw|hkl : numpy.ndarray of shape (...,3) uvw|hkl : numpy.ndarray, shape (...,3)
Miller indices of crystallographic direction or plane normal. Miller indices of crystallographic direction or plane normal.
Shape of vector blends with shape of own rotation array. Shape of vector blends with shape of own rotation array.
For example, a rotation array of shape (3,2) and a (2,4) vector array result in (3,2,4) outputs. For example, a rotation array, shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
with_symmetry : bool, optional with_symmetry : bool, optional
Calculate all N symmetrically equivalent vectors. Calculate all N symmetrically equivalent vectors.
Returns Returns
------- -------
vector : numpy.ndarray of shape (...,3) or (...,N,3) vector : numpy.ndarray, shape (...,3) or (...,N,3)
Lab frame vector (or vectors if with_symmetry) along [uvw] direction or (hkl) plane normal. Lab frame vector (or vectors if with_symmetry) along [uvw] direction or (hkl) plane normal.
""" """
@ -846,23 +882,24 @@ class Orientation(Rotation,Crystal):
blend += sym_ops.shape blend += sym_ops.shape
v = sym_ops.broadcast_to(shape) \ v = sym_ops.broadcast_to(shape) \
@ np.broadcast_to(v.reshape(util.shapeshifter(v.shape,shape+(3,))),shape+(3,)) @ np.broadcast_to(v.reshape(util.shapeshifter(v.shape,shape+(3,))),shape+(3,))
return ~(self.broadcast_to(blend)) \ return ~(self.broadcast_to(blend))@ np.broadcast_to(v,blend+(3,))
@ np.broadcast_to(v,blend+(3,))
def Schmid(self,*,N_slip=None,N_twin=None): def Schmid(self, *,
N_slip: IntSequence = None,
N_twin: IntSequence = None) -> np.ndarray:
u""" u"""
Calculate Schmid matrix P = d n in the lab frame for selected deformation systems. Calculate Schmid matrix P = d n in the lab frame for selected deformation systems.
Parameters Parameters
---------- ----------
N_slip|N_twin : iterable of int N_slip|N_twin : '*' or iterable of int
Number of deformation systems per family of the deformation system. Number of deformation systems per family of the deformation system.
Use '*' to select all. Use '*' to select all.
Returns Returns
------- -------
P : numpy.ndarray of shape (N,...,3,3) P : numpy.ndarray, shape (N,...,3,3)
Schmid matrix for each of the N deformation systems. Schmid matrix for each of the N deformation systems.
Examples Examples
@ -887,6 +924,8 @@ class Orientation(Rotation,Crystal):
(self.kinematics('twin'),N_twin) (self.kinematics('twin'),N_twin)
if active == '*': active = [len(a) for a in kinematics['direction']] if active == '*': active = [len(a) for a in kinematics['direction']]
if not active:
raise ValueError('Schmid matrix not defined')
d = self.to_frame(uvw=np.vstack([kinematics['direction'][i][:n] for i,n in enumerate(active)])) d = self.to_frame(uvw=np.vstack([kinematics['direction'][i][:n] for i,n in enumerate(active)]))
p = self.to_frame(hkl=np.vstack([kinematics['plane'][i][:n] for i,n in enumerate(active)])) p = self.to_frame(hkl=np.vstack([kinematics['plane'][i][:n] for i,n in enumerate(active)]))
P = np.einsum('...i,...j',d/np.linalg.norm(d,axis=1,keepdims=True), P = np.einsum('...i,...j',d/np.linalg.norm(d,axis=1,keepdims=True),
@ -897,7 +936,8 @@ class Orientation(Rotation,Crystal):
@ np.broadcast_to(P.reshape(util.shapeshifter(P.shape,shape)),shape) @ np.broadcast_to(P.reshape(util.shapeshifter(P.shape,shape)),shape)
def related(self,model): def related(self: MyType,
model: str) -> MyType:
""" """
Orientations derived from the given relationship. Orientations derived from the given relationship.

File diff suppressed because it is too large Load Diff

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@ -44,6 +44,13 @@ class Table:
return '\n'.join(['# '+c for c in self.comments])+'\n'+data_repr return '\n'.join(['# '+c for c in self.comments])+'\n'+data_repr
def __eq__(self,
other: object) -> bool:
"""Compare to other Table."""
return NotImplemented if not isinstance(other,Table) else \
self.shapes == other.shapes and self.data.equals(other.data)
def __getitem__(self, def __getitem__(self,
item: Union[slice, Tuple[slice, ...]]) -> 'Table': item: Union[slice, Tuple[slice, ...]]) -> 'Table':
""" """
@ -75,17 +82,19 @@ class Table:
colB colA colB colA
0 1 0 0 1 0
2 7 6 2 7 6
>>> tbl[1:2,'colB'] >>> tbl[[True,False,False,True],'colB']
colB colB
1 4 0 1
2 7 3 10
""" """
item = (item,slice(None,None,None)) if isinstance(item,slice) else \ item_ = (item,slice(None,None,None)) if isinstance(item,(slice,np.ndarray)) else \
item if isinstance(item[0],slice) else \ (np.array(item),slice(None,None,None)) if isinstance(item,list) and np.array(item).dtype == np.bool_ else \
(np.array(item[0]),item[1]) if isinstance(item[0],list) else \
item if isinstance(item[0],(slice,np.ndarray)) else \
(slice(None,None,None),item) (slice(None,None,None),item)
sliced = self.data.loc[item] sliced = self.data.loc[item_]
cols = np.array(sliced.columns if isinstance(sliced,pd.core.frame.DataFrame) else [item[1]]) cols = np.array(sliced.columns if isinstance(sliced,pd.core.frame.DataFrame) else [item_[1]])
_,idx = np.unique(cols,return_index=True) _,idx = np.unique(cols,return_index=True)
return self.__class__(data=sliced, return self.__class__(data=sliced,
shapes={k:self.shapes[k] for k in cols[np.sort(idx)]}, shapes={k:self.shapes[k] for k in cols[np.sort(idx)]},
@ -185,7 +194,7 @@ class Table:
Returns Returns
------- -------
mask : numpy.ndarray bool mask : numpy.ndarray of bool
Mask indicating where corresponding table values are close. Mask indicating where corresponding table values are close.
""" """
@ -363,9 +372,9 @@ class Table:
label : str label : str
Column label. Column label.
data : numpy.ndarray data : numpy.ndarray
New data. Replacement data.
info : str, optional info : str, optional
Human-readable information about the new data. Human-readable information about the modified data.
Returns Returns
------- -------
@ -398,9 +407,9 @@ class Table:
label : str label : str
Column label. Column label.
data : numpy.ndarray data : numpy.ndarray
Modified data. New data.
info : str, optional info : str, optional
Human-readable information about the modified data. Human-readable information about the new data.
Returns Returns
------- -------
@ -476,7 +485,7 @@ class Table:
labels: Union[str, List[str]], labels: Union[str, List[str]],
ascending: Union[bool, List[bool]] = True) -> 'Table': ascending: Union[bool, List[bool]] = True) -> 'Table':
""" """
Sort table by values of given labels. Sort table by data of given columns.
Parameters Parameters
---------- ----------

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@ -1,6 +1,6 @@
"""Functionality for typehints.""" """Functionality for typehints."""
from typing import Sequence, Union, TextIO from typing import Sequence, Union, Literal, TextIO
from pathlib import Path from pathlib import Path
import numpy as np import numpy as np
@ -9,6 +9,9 @@ import numpy as np
FloatSequence = Union[np.ndarray,Sequence[float]] FloatSequence = Union[np.ndarray,Sequence[float]]
IntSequence = Union[np.ndarray,Sequence[int]] IntSequence = Union[np.ndarray,Sequence[int]]
FileHandle = Union[TextIO, str, Path] FileHandle = Union[TextIO, str, Path]
CrystalFamily = Union[None,Literal['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'hexagonal', 'cubic']]
CrystalLattice = Union[None,Literal['aP', 'mP', 'mS', 'oP', 'oS', 'oI', 'oF', 'tP', 'tI', 'hP', 'cP', 'cI', 'cF']]
CrystalKinematics = Literal['slip', 'twin']
NumpyRngSeed = Union[int, IntSequence, np.random.SeedSequence, np.random.Generator] NumpyRngSeed = Union[int, IntSequence, np.random.SeedSequence, np.random.Generator]
# BitGenerator does not exists in older numpy versions # BitGenerator does not exists in older numpy versions
#NumpyRngSeed = Union[int, IntSequence, np.random.SeedSequence, np.random.BitGenerator, np.random.Generator] #NumpyRngSeed = Union[int, IntSequence, np.random.SeedSequence, np.random.BitGenerator, np.random.Generator]

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@ -9,7 +9,7 @@ import re
import fractions import fractions
from collections import abc from collections import abc
from functools import reduce from functools import reduce
from typing import Union, Tuple, Iterable, Callable, Dict, List, Any, Literal, SupportsIndex, Sequence from typing import Union, Tuple, Iterable, Callable, Dict, List, Any, Literal
from pathlib import Path from pathlib import Path
import numpy as np import numpy as np
@ -427,7 +427,7 @@ def hybrid_IA(dist: np.ndarray,
def shapeshifter(fro: Tuple[int, ...], def shapeshifter(fro: Tuple[int, ...],
to: Tuple[int, ...], to: Tuple[int, ...],
mode: Literal['left','right'] = 'left', mode: Literal['left','right'] = 'left',
keep_ones: bool = False) -> Sequence[SupportsIndex]: keep_ones: bool = False) -> Tuple[int, ...]:
""" """
Return dimensions that reshape 'fro' to become broadcastable to 'to'. Return dimensions that reshape 'fro' to become broadcastable to 'to'.
@ -490,7 +490,7 @@ def shapeshifter(fro: Tuple[int, ...],
def shapeblender(a: Tuple[int, ...], def shapeblender(a: Tuple[int, ...],
b: Tuple[int, ...]) -> Sequence[SupportsIndex]: b: Tuple[int, ...]) -> Tuple[int, ...]:
""" """
Return a shape that overlaps the rightmost entries of 'a' with the leftmost of 'b'. Return a shape that overlaps the rightmost entries of 'a' with the leftmost of 'b'.

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@ -96,6 +96,18 @@ class TestConfigMaterial:
for i,m in enumerate(c['material']): for i,m in enumerate(c['material']):
assert m['homogenization'] == 1 and (m['constituents'][0]['O'] == [1,0,1,1]).all() assert m['homogenization'] == 1 and (m['constituents'][0]['O'] == [1,0,1,1]).all()
def test_from_table_with_constant(self):
N = np.random.randint(3,10)
a = np.vstack((np.hstack((np.arange(N),np.arange(N)[::-1])),
np.ones(N*2),np.zeros(N*2),np.ones(N*2),np.ones(N*2),
np.ones(N*2),
)).T
t = Table(a,{'varying':1,'constant':4,'ones':1})
c = ConfigMaterial.from_table(t,**{'phase':'varying','O':'constant','homogenization':1})
assert len(c['material']) == N
for i,m in enumerate(c['material']):
assert m['homogenization'] == 1 and (m['constituents'][0]['O'] == [1,0,1,1]).all()
@pytest.mark.parametrize('N,n,kw',[ @pytest.mark.parametrize('N,n,kw',[
(1,1,{'phase':'Gold', (1,1,{'phase':'Gold',
'O':[1,0,0,0], 'O':[1,0,0,0],

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@ -59,10 +59,14 @@ class TestTable:
@pytest.mark.parametrize('N',[1,3,4]) @pytest.mark.parametrize('N',[1,3,4])
def test_slice(self,default,N): def test_slice(self,default,N):
mask = np.random.choice([True,False],len(default))
assert len(default[:N]) == 1+N assert len(default[:N]) == 1+N
assert len(default[:N,['F','s']]) == 1+N assert len(default[:N,['F','s']]) == 1+N
assert len(default[mask,['F','s']]) == np.count_nonzero(mask)
assert default[mask,['F','s']] == default[mask][['F','s']] == default[['F','s']][mask]
assert default[np.logical_not(mask),['F','s']] != default[mask][['F','s']]
assert default[N:].get('F').shape == (len(default)-N,3,3) assert default[N:].get('F').shape == (len(default)-N,3,3)
assert (default[:N,['v','s']].data == default['v','s'][:N].data).all().all() assert default[:N,['v','s']].data.equals(default['v','s'][:N].data)
@pytest.mark.parametrize('mode',['str','path']) @pytest.mark.parametrize('mode',['str','path'])
def test_write_read(self,default,tmp_path,mode): def test_write_read(self,default,tmp_path,mode):

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@ -192,11 +192,10 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
else validCalculation else validCalculation
if (debugCPFEM%extensive) print'(a,i8,1x,i2)', '<< CPFEM >> calculation for elFE ip ',elFE,ip if (debugCPFEM%extensive) print'(a,i8,1x,i2)', '<< CPFEM >> calculation for elFE ip ',elFE,ip
call homogenization_mechanical_response(dt,[ip,ip],[elCP,elCP]) call homogenization_mechanical_response(dt,(elCP-1)*discretization_nIPs + ip,(elCP-1)*discretization_nIPs + ip)
if (.not. terminallyIll) & if (.not. terminallyIll) &
call homogenization_mechanical_response2(dt,[ip,ip],[elCP,elCP]) call homogenization_mechanical_response2(dt,[ip,ip],[elCP,elCP])
terminalIllness: if (terminallyIll) then terminalIllness: if (terminallyIll) then
call random_number(rnd) call random_number(rnd)

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@ -12,7 +12,8 @@ module discretization
integer, public, protected :: & integer, public, protected :: &
discretization_nIPs, & discretization_nIPs, &
discretization_Nelems discretization_Nelems, &
discretization_Ncells
integer, public, protected, dimension(:), allocatable :: & integer, public, protected, dimension(:), allocatable :: &
discretization_materialAt !ToDo: discretization_ID_material discretization_materialAt !ToDo: discretization_ID_material
@ -53,6 +54,7 @@ subroutine discretization_init(materialAt,&
discretization_Nelems = size(materialAt,1) discretization_Nelems = size(materialAt,1)
discretization_nIPs = size(IPcoords0,2)/discretization_Nelems discretization_nIPs = size(IPcoords0,2)/discretization_Nelems
discretization_Ncells = discretization_Nelems*discretization_nIPs
discretization_materialAt = materialAt discretization_materialAt = materialAt

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@ -31,7 +31,7 @@ module spectral_utilities
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! grid related information ! grid related information
real(pReal), protected, public :: wgt !< weighting factor 1/Nelems real(pReal), protected, public :: wgt !< weighting factor 1/Nelems
integer, protected, public :: grid1Red !< cells(1)/2 integer, protected, public :: cells1Red !< cells(1)/2
real(pReal), protected, public, dimension(3) :: scaledGeomSize !< scaled geometry size for calculation of divergence real(pReal), protected, public, dimension(3) :: scaledGeomSize !< scaled geometry size for calculation of divergence
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
@ -201,7 +201,7 @@ subroutine spectral_utilities_init
num_grid%get_asString('PETSc_options',defaultVal=''),err_PETSc) num_grid%get_asString('PETSc_options',defaultVal=''),err_PETSc)
CHKERRQ(err_PETSc) CHKERRQ(err_PETSc)
grid1Red = cells(1)/2 + 1 cells1Red = cells(1)/2 + 1
wgt = 1.0/real(product(cells),pReal) wgt = 1.0/real(product(cells),pReal)
num%memory_efficient = num_grid%get_asInt('memory_efficient', defaultVal=1) > 0 ! ToDo: should be logical in YAML file num%memory_efficient = num_grid%get_asInt('memory_efficient', defaultVal=1) > 0 ! ToDo: should be logical in YAML file
@ -265,8 +265,8 @@ subroutine spectral_utilities_init
gridFFTW = int(cells,C_INTPTR_T) gridFFTW = int(cells,C_INTPTR_T)
alloc_local = fftw_mpi_local_size_3d(gridFFTW(3), gridFFTW(2), gridFFTW(1)/2 +1, & alloc_local = fftw_mpi_local_size_3d(gridFFTW(3), gridFFTW(2), gridFFTW(1)/2 +1, &
PETSC_COMM_WORLD, local_K, local_K_offset) PETSC_COMM_WORLD, local_K, local_K_offset)
allocate (xi1st (3,grid1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for first derivatives, only half the size for first dimension allocate (xi1st (3,cells1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for first derivatives, only half the size for first dimension
allocate (xi2nd (3,grid1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for second derivatives, only half the size for first dimension allocate (xi2nd (3,cells1Red,cells(2),cells3),source = cmplx(0.0_pReal,0.0_pReal,pReal)) ! frequencies for second derivatives, only half the size for first dimension
tensorField = fftw_alloc_complex(tensorSize*alloc_local) tensorField = fftw_alloc_complex(tensorSize*alloc_local)
call c_f_pointer(tensorField, tensorField_real, [3_C_INTPTR_T,3_C_INTPTR_T, & call c_f_pointer(tensorField, tensorField_real, [3_C_INTPTR_T,3_C_INTPTR_T, &
@ -333,7 +333,7 @@ subroutine spectral_utilities_init
do j = 1, cells(2) do j = 1, cells(2)
k_s(2) = j - 1 k_s(2) = j - 1
if (j > cells(2)/2 + 1) k_s(2) = k_s(2) - cells(2) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1 if (j > cells(2)/2 + 1) k_s(2) = k_s(2) - cells(2) ! running from 0,1,...,N/2,N/2+1,-N/2,-N/2+1,...,-1
do i = 1, grid1Red do i = 1, cells1Red
k_s(1) = i - 1 ! symmetry, junst running from 0,1,...,N/2,N/2+1 k_s(1) = i - 1 ! symmetry, junst running from 0,1,...,N/2,N/2+1
xi2nd(1:3,i,j,k-cells3Offset) = utilities_getFreqDerivative(k_s) xi2nd(1:3,i,j,k-cells3Offset) = utilities_getFreqDerivative(k_s)
where(mod(cells,2)==0 .and. [i,j,k] == cells/2+1 .and. & where(mod(cells,2)==0 .and. [i,j,k] == cells/2+1 .and. &
@ -347,7 +347,7 @@ subroutine spectral_utilities_init
if (num%memory_efficient) then ! allocate just single fourth order tensor if (num%memory_efficient) then ! allocate just single fourth order tensor
allocate (gamma_hat(3,3,3,3,1,1,1), source = cmplx(0.0_pReal,0.0_pReal,pReal)) allocate (gamma_hat(3,3,3,3,1,1,1), source = cmplx(0.0_pReal,0.0_pReal,pReal))
else ! precalculation of gamma_hat field else ! precalculation of gamma_hat field
allocate (gamma_hat(3,3,3,3,grid1Red,cells(2),cells3), source = cmplx(0.0_pReal,0.0_pReal,pReal)) allocate (gamma_hat(3,3,3,3,cells1Red,cells(2),cells3), source = cmplx(0.0_pReal,0.0_pReal,pReal))
endif endif
end subroutine spectral_utilities_init end subroutine spectral_utilities_init
@ -362,7 +362,7 @@ end subroutine spectral_utilities_init
subroutine utilities_updateGamma(C) subroutine utilities_updateGamma(C)
real(pReal), intent(in), dimension(3,3,3,3) :: C !< input stiffness to store as reference stiffness real(pReal), intent(in), dimension(3,3,3,3) :: C !< input stiffness to store as reference stiffness
complex(pReal), dimension(3,3) :: temp33_complex, xiDyad_cmplx complex(pReal), dimension(3,3) :: temp33_cmplx, xiDyad_cmplx
real(pReal), dimension(6,6) :: A, A_inv real(pReal), dimension(6,6) :: A, A_inv
integer :: & integer :: &
i, j, k, & i, j, k, &
@ -373,26 +373,39 @@ subroutine utilities_updateGamma(C)
if (.not. num%memory_efficient) then if (.not. num%memory_efficient) then
gamma_hat = cmplx(0.0_pReal,0.0_pReal,pReal) ! for the singular point and any non invertible A gamma_hat = cmplx(0.0_pReal,0.0_pReal,pReal) ! for the singular point and any non invertible A
do k = cells3Offset+1, cells3Offset+cells3; do j = 1, cells(2); do i = 1, grid1Red !$OMP PARALLEL DO PRIVATE(l,m,n,o,temp33_cmplx,xiDyad_cmplx,A,A_inv,err)
do k = cells3Offset+1, cells3Offset+cells3; do j = 1, cells(2); do i = 1, cells1Red
if (any([i,j,k] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 if (any([i,j,k] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
#ifndef __INTEL_COMPILER
do concurrent(l = 1:3, m = 1:3) do concurrent(l = 1:3, m = 1:3)
xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k-cells3Offset))*xi1st(m,i,j,k-cells3Offset) xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k-cells3Offset))*xi1st(m,i,j,k-cells3Offset)
end do end do
do concurrent(l = 1:3, m = 1:3) do concurrent(l = 1:3, m = 1:3)
temp33_complex(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx) temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
end do end do
A(1:3,1:3) = temp33_complex%re; A(4:6,4:6) = temp33_complex%re #else
A(1:3,4:6) = temp33_complex%im; A(4:6,1:3) = -temp33_complex%im forall(l = 1:3, m = 1:3) &
xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k-cells3Offset))*xi1st(m,i,j,k-cells3Offset)
forall(l = 1:3, m = 1:3) &
temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
#endif
A(1:3,1:3) = temp33_cmplx%re; A(4:6,4:6) = temp33_cmplx%re
A(1:3,4:6) = temp33_cmplx%im; A(4:6,1:3) = -temp33_cmplx%im
if (abs(math_det33(A(1:3,1:3))) > 1e-16) then if (abs(math_det33(A(1:3,1:3))) > 1e-16) then
call math_invert(A_inv, err, A) call math_invert(A_inv, err, A)
temp33_complex = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal) temp33_cmplx = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal)
#ifndef __INTEL_COMPILER
do concurrent(l=1:3, m=1:3, n=1:3, o=1:3) do concurrent(l=1:3, m=1:3, n=1:3, o=1:3)
gamma_hat(l,m,n,o,i,j,k-cells3Offset) = temp33_complex(l,n)* & gamma_hat(l,m,n,o,i,j,k-cells3Offset) = temp33_cmplx(l,n) * xiDyad_cmplx(o,m)
conjg(-xi1st(o,i,j,k-cells3Offset))*xi1st(m,i,j,k-cells3Offset)
end do end do
#else
forall(l=1:3, m=1:3, n=1:3, o=1:3) &
gamma_hat(l,m,n,o,i,j,k-cells3Offset) = temp33_cmplx(l,n) * xiDyad_cmplx(o,m)
#endif
end if end if
end if end if
end do; end do; end do end do; end do; end do
!$OMP END PARALLEL DO
endif endif
end subroutine utilities_updateGamma end subroutine utilities_updateGamma
@ -405,7 +418,7 @@ end subroutine utilities_updateGamma
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine utilities_FFTtensorForward subroutine utilities_FFTtensorForward
tensorField_real(1:3,1:3,cells(1)+1:grid1Red*2,:,:) = 0.0_pReal tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier) call fftw_mpi_execute_dft_r2c(planTensorForth,tensorField_real,tensorField_fourier)
end subroutine utilities_FFTtensorForward end subroutine utilities_FFTtensorForward
@ -429,7 +442,7 @@ end subroutine utilities_FFTtensorBackward
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine utilities_FFTscalarForward subroutine utilities_FFTscalarForward
scalarField_real(cells(1)+1:grid1Red*2,:,:) = 0.0_pReal scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
call fftw_mpi_execute_dft_r2c(planScalarForth,scalarField_real,scalarField_fourier) call fftw_mpi_execute_dft_r2c(planScalarForth,scalarField_real,scalarField_fourier)
end subroutine utilities_FFTscalarForward end subroutine utilities_FFTscalarForward
@ -454,7 +467,7 @@ end subroutine utilities_FFTscalarBackward
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine utilities_FFTvectorForward subroutine utilities_FFTvectorForward
vectorField_real(1:3,cells(1)+1:grid1Red*2,:,:) = 0.0_pReal vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
call fftw_mpi_execute_dft_r2c(planVectorForth,vectorField_real,vectorField_fourier) call fftw_mpi_execute_dft_r2c(planVectorForth,vectorField_real,vectorField_fourier)
end subroutine utilities_FFTvectorForward end subroutine utilities_FFTvectorForward
@ -478,7 +491,7 @@ end subroutine utilities_FFTvectorBackward
subroutine utilities_fourierGammaConvolution(fieldAim) subroutine utilities_fourierGammaConvolution(fieldAim)
real(pReal), intent(in), dimension(3,3) :: fieldAim !< desired average value of the field after convolution real(pReal), intent(in), dimension(3,3) :: fieldAim !< desired average value of the field after convolution
complex(pReal), dimension(3,3) :: temp33_complex, xiDyad_cmplx complex(pReal), dimension(3,3) :: temp33_cmplx, xiDyad_cmplx
real(pReal), dimension(6,6) :: A, A_inv real(pReal), dimension(6,6) :: A, A_inv
integer :: & integer :: &
@ -493,38 +506,61 @@ subroutine utilities_fourierGammaConvolution(fieldAim)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! do the actual spectral method calculation (mechanical equilibrium) ! do the actual spectral method calculation (mechanical equilibrium)
memoryEfficient: if (num%memory_efficient) then memoryEfficient: if (num%memory_efficient) then
do k = 1, cells3; do j = 1, cells(2); do i = 1, grid1Red !$OMP PARALLEL DO PRIVATE(l,m,n,o,temp33_cmplx,xiDyad_cmplx,A,A_inv,err,gamma_hat)
do k = 1, cells3; do j = 1, cells(2); do i = 1, cells1Red
if (any([i,j,k+cells3Offset] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1 if (any([i,j,k+cells3Offset] /= 1)) then ! singular point at xi=(0.0,0.0,0.0) i.e. i=j=k=1
#ifndef __INTEL_COMPILER
do concurrent(l = 1:3, m = 1:3) do concurrent(l = 1:3, m = 1:3)
xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k))*xi1st(m,i,j,k) xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k))*xi1st(m,i,j,k)
end do end do
do concurrent(l = 1:3, m = 1:3) do concurrent(l = 1:3, m = 1:3)
temp33_complex(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx) temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
end do end do
A(1:3,1:3) = temp33_complex%re; A(4:6,4:6) = temp33_complex%re #else
A(1:3,4:6) = temp33_complex%im; A(4:6,1:3) = -temp33_complex%im forall(l = 1:3, m = 1:3) &
xiDyad_cmplx(l,m) = conjg(-xi1st(l,i,j,k))*xi1st(m,i,j,k)
forall(l = 1:3, m = 1:3) &
temp33_cmplx(l,m) = sum(cmplx(C_ref(l,1:3,m,1:3),0.0_pReal)*xiDyad_cmplx)
#endif
A(1:3,1:3) = temp33_cmplx%re; A(4:6,4:6) = temp33_cmplx%re
A(1:3,4:6) = temp33_cmplx%im; A(4:6,1:3) = -temp33_cmplx%im
if (abs(math_det33(A(1:3,1:3))) > 1e-16) then if (abs(math_det33(A(1:3,1:3))) > 1e-16) then
call math_invert(A_inv, err, A) call math_invert(A_inv, err, A)
temp33_complex = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal) temp33_cmplx = cmplx(A_inv(1:3,1:3),A_inv(1:3,4:6),pReal)
#ifndef __INTEL_COMPILER
do concurrent(l=1:3, m=1:3, n=1:3, o=1:3) do concurrent(l=1:3, m=1:3, n=1:3, o=1:3)
gamma_hat(l,m,n,o,1,1,1) = temp33_complex(l,n)*conjg(-xi1st(o,i,j,k))*xi1st(m,i,j,k) gamma_hat(l,m,n,o,1,1,1) = temp33_cmplx(l,n)*xiDyad_cmplx(o,m)
end do end do
do concurrent(l = 1:3, m = 1:3)
temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,1,1,1)*tensorField_fourier(1:3,1:3,i,j,k))
end do
#else
forall(l=1:3, m=1:3, n=1:3, o=1:3) &
gamma_hat(l,m,n,o,1,1,1) = temp33_cmplx(l,n)*xiDyad_cmplx(o,m)
forall(l = 1:3, m = 1:3) &
temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,1,1,1)*tensorField_fourier(1:3,1:3,i,j,k))
#endif
tensorField_fourier(1:3,1:3,i,j,k) = temp33_cmplx
else else
gamma_hat(1:3,1:3,1:3,1:3,1,1,1) = cmplx(0.0_pReal,0.0_pReal,pReal) tensorField_fourier(1:3,1:3,i,j,k) = cmplx(0.0_pReal,0.0_pReal,pReal)
end if end if
do concurrent(l = 1:3, m = 1:3)
temp33_Complex(l,m) = sum(gamma_hat(l,m,1:3,1:3,1,1,1)*tensorField_fourier(1:3,1:3,i,j,k))
end do
tensorField_fourier(1:3,1:3,i,j,k) = temp33_Complex
end if end if
end do; end do; end do end do; end do; end do
!$OMP END PARALLEL DO
else memoryEfficient else memoryEfficient
do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red !$OMP PARALLEL DO PRIVATE(l,m,temp33_cmplx)
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red
#ifndef __INTEL_COMPILER
do concurrent(l = 1:3, m = 1:3) do concurrent(l = 1:3, m = 1:3)
temp33_Complex(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k) * tensorField_fourier(1:3,1:3,i,j,k)) temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k)*tensorField_fourier(1:3,1:3,i,j,k))
end do end do
tensorField_fourier(1:3,1:3,i,j,k) = temp33_Complex #else
forall(l = 1:3, m = 1:3) &
temp33_cmplx(l,m) = sum(gamma_hat(l,m,1:3,1:3,i,j,k)*tensorField_fourier(1:3,1:3,i,j,k))
#endif
tensorField_fourier(1:3,1:3,i,j,k) = temp33_cmplx
end do; end do; end do end do; end do; end do
!$OMP END PARALLEL DO
end if memoryEfficient end if memoryEfficient
if (cells3Offset == 0) tensorField_fourier(1:3,1:3,1,1,1) = cmplx(fieldAim/wgt,0.0_pReal,pReal) if (cells3Offset == 0) tensorField_fourier(1:3,1:3,1,1,1) = cmplx(fieldAim/wgt,0.0_pReal,pReal)
@ -544,12 +580,14 @@ subroutine utilities_fourierGreenConvolution(D_ref, mu_ref, Delta_t)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! do the actual spectral method calculation ! do the actual spectral method calculation
do k = 1, cells3; do j = 1, cells(2) ;do i = 1, grid1Red !$OMP PARALLEL DO PRIVATE(GreenOp_hat)
do k = 1, cells3; do j = 1, cells(2) ;do i = 1, cells1Red
GreenOp_hat = cmplx(1.0_pReal,0.0_pReal,pReal) & GreenOp_hat = cmplx(1.0_pReal,0.0_pReal,pReal) &
/ (cmplx(mu_ref,0.0_pReal,pReal) + cmplx(Delta_t,0.0_pReal) & / (cmplx(mu_ref,0.0_pReal,pReal) + cmplx(Delta_t,0.0_pReal) &
* sum(conjg(xi1st(1:3,i,j,k))* matmul(cmplx(D_ref,0.0_pReal),xi1st(1:3,i,j,k)))) * sum(conjg(xi1st(1:3,i,j,k))* matmul(cmplx(D_ref,0.0_pReal),xi1st(1:3,i,j,k))))
scalarField_fourier(i,j,k) = scalarField_fourier(i,j,k)*GreenOp_hat scalarField_fourier(i,j,k) = scalarField_fourier(i,j,k)*GreenOp_hat
enddo; enddo; enddo enddo; enddo; enddo
!$OMP END PARALLEL DO
end subroutine utilities_fourierGreenConvolution end subroutine utilities_fourierGreenConvolution
@ -572,7 +610,7 @@ real(pReal) function utilities_divergenceRMS()
! calculating RMS divergence criterion in Fourier space ! calculating RMS divergence criterion in Fourier space
utilities_divergenceRMS = 0.0_pReal utilities_divergenceRMS = 0.0_pReal
do k = 1, cells3; do j = 1, cells(2) do k = 1, cells3; do j = 1, cells(2)
do i = 2, grid1Red -1 ! Has somewhere a conj. complex counterpart. Therefore count it twice. do i = 2, cells1Red -1 ! Has somewhere a conj. complex counterpart. Therefore count it twice.
utilities_divergenceRMS = utilities_divergenceRMS & utilities_divergenceRMS = utilities_divergenceRMS &
+ 2.0_pReal*(sum (real(matmul(tensorField_fourier(1:3,1:3,i,j,k), & ! (sqrt(real(a)**2 + aimag(a)**2))**2 = real(a)**2 + aimag(a)**2, i.e. do not take square root and square again + 2.0_pReal*(sum (real(matmul(tensorField_fourier(1:3,1:3,i,j,k), & ! (sqrt(real(a)**2 + aimag(a)**2))**2 = real(a)**2 + aimag(a)**2, i.e. do not take square root and square again
conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2) & ! --> sum squared L_2 norm of vector conjg(-xi1st(1:3,i,j,k))*rescaledGeom))**2) & ! --> sum squared L_2 norm of vector
@ -584,10 +622,10 @@ real(pReal) function utilities_divergenceRMS()
conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2) & conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2) &
+ sum(aimag(matmul(tensorField_fourier(1:3,1:3,1 ,j,k), & + sum(aimag(matmul(tensorField_fourier(1:3,1:3,1 ,j,k), &
conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2) & conjg(-xi1st(1:3,1,j,k))*rescaledGeom))**2) &
+ sum( real(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), & + sum( real(matmul(tensorField_fourier(1:3,1:3,cells1Red,j,k), &
conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2) & conjg(-xi1st(1:3,cells1Red,j,k))*rescaledGeom))**2) &
+ sum(aimag(matmul(tensorField_fourier(1:3,1:3,grid1Red,j,k), & + sum(aimag(matmul(tensorField_fourier(1:3,1:3,cells1Red,j,k), &
conjg(-xi1st(1:3,grid1Red,j,k))*rescaledGeom))**2) conjg(-xi1st(1:3,cells1Red,j,k))*rescaledGeom))**2)
enddo; enddo enddo; enddo
if (cells(1) == 1) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of cells(1) == 1 if (cells(1) == 1) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal ! counted twice in case of cells(1) == 1
call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI) call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
@ -617,7 +655,7 @@ real(pReal) function utilities_curlRMS()
utilities_curlRMS = 0.0_pReal utilities_curlRMS = 0.0_pReal
do k = 1, cells3; do j = 1, cells(2); do k = 1, cells3; do j = 1, cells(2);
do i = 2, grid1Red - 1 do i = 2, cells1Red - 1
do l = 1, 3 do l = 1, 3
curl_fourier(l,1) = (+tensorField_fourier(l,3,i,j,k)*xi1st(2,i,j,k)*rescaledGeom(2) & curl_fourier(l,1) = (+tensorField_fourier(l,3,i,j,k)*xi1st(2,i,j,k)*rescaledGeom(2) &
-tensorField_fourier(l,2,i,j,k)*xi1st(3,i,j,k)*rescaledGeom(3)) -tensorField_fourier(l,2,i,j,k)*xi1st(3,i,j,k)*rescaledGeom(3))
@ -640,12 +678,12 @@ real(pReal) function utilities_curlRMS()
utilities_curlRMS = utilities_curlRMS & utilities_curlRMS = utilities_curlRMS &
+ sum(curl_fourier%re**2 + curl_fourier%im**2) ! this layer (DC) does not have a conjugate complex counterpart (if cells(1) /= 1) + sum(curl_fourier%re**2 + curl_fourier%im**2) ! this layer (DC) does not have a conjugate complex counterpart (if cells(1) /= 1)
do l = 1, 3 do l = 1, 3
curl_fourier = (+tensorField_fourier(l,3,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2) & curl_fourier = (+tensorField_fourier(l,3,cells1Red,j,k)*xi1st(2,cells1Red,j,k)*rescaledGeom(2) &
-tensorField_fourier(l,2,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3)) -tensorField_fourier(l,2,cells1Red,j,k)*xi1st(3,cells1Red,j,k)*rescaledGeom(3))
curl_fourier = (+tensorField_fourier(l,1,grid1Red,j,k)*xi1st(3,grid1Red,j,k)*rescaledGeom(3) & curl_fourier = (+tensorField_fourier(l,1,cells1Red,j,k)*xi1st(3,cells1Red,j,k)*rescaledGeom(3) &
-tensorField_fourier(l,3,grid1Red,j,k)*xi1st(1,grid1Red,j,k)*rescaledGeom(1)) -tensorField_fourier(l,3,cells1Red,j,k)*xi1st(1,cells1Red,j,k)*rescaledGeom(1))
curl_fourier = (+tensorField_fourier(l,2,grid1Red,j,k)*xi1st(1,grid1Red,j,k)*rescaledGeom(1) & curl_fourier = (+tensorField_fourier(l,2,cells1Red,j,k)*xi1st(1,cells1Red,j,k)*rescaledGeom(1) &
-tensorField_fourier(l,1,grid1Red,j,k)*xi1st(2,grid1Red,j,k)*rescaledGeom(2)) -tensorField_fourier(l,1,cells1Red,j,k)*xi1st(2,cells1Red,j,k)*rescaledGeom(2))
enddo enddo
utilities_curlRMS = utilities_curlRMS & utilities_curlRMS = utilities_curlRMS &
+ sum(curl_fourier%re**2 + curl_fourier%im**2) ! this layer (Nyquist) does not have a conjugate complex counterpart (if cells(1) /= 1) + sum(curl_fourier%re**2 + curl_fourier%im**2) ! this layer (Nyquist) does not have a conjugate complex counterpart (if cells(1) /= 1)
@ -736,7 +774,8 @@ subroutine utilities_fourierScalarGradient()
integer :: i, j, k integer :: i, j, k
do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red
vectorField_fourier(1:3,i,j,k) = scalarField_fourier(i,j,k)*xi1st(1:3,i,j,k) ! ToDo: no -conjg? vectorField_fourier(1:3,i,j,k) = scalarField_fourier(i,j,k)*xi1st(1:3,i,j,k) ! ToDo: no -conjg?
end do; end do; end do end do; end do; end do
@ -748,11 +787,9 @@ end subroutine utilities_fourierScalarGradient
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine utilities_fourierVectorDivergence() subroutine utilities_fourierVectorDivergence()
integer :: i, j, k
do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red scalarField_fourier(1:cells1Red,1:cells(2),1:cells3) = sum(vectorField_fourier(1:3,1:cells1Red,1:cells(2),1:cells3) &
scalarField_fourier(i,j,k) = sum(vectorField_fourier(1:3,i,j,k)*conjg(-xi1st(1:3,i,j,k))) *conjg(-xi1st),1)
enddo; enddo; enddo
end subroutine utilities_fourierVectorDivergence end subroutine utilities_fourierVectorDivergence
@ -764,7 +801,8 @@ subroutine utilities_fourierVectorGradient()
integer :: i, j, k, m, n integer :: i, j, k, m, n
do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red
do m = 1, 3; do n = 1, 3 do m = 1, 3; do n = 1, 3
tensorField_fourier(m,n,i,j,k) = vectorField_fourier(m,i,j,k)*xi1st(n,i,j,k) tensorField_fourier(m,n,i,j,k) = vectorField_fourier(m,i,j,k)*xi1st(n,i,j,k)
end do; end do end do; end do
@ -780,7 +818,8 @@ subroutine utilities_fourierTensorDivergence()
integer :: i, j, k integer :: i, j, k
do k = 1, cells3; do j = 1, cells(2); do i = 1,grid1Red
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells1Red
vectorField_fourier(:,i,j,k) = matmul(tensorField_fourier(:,:,i,j,k),conjg(-xi1st(:,i,j,k))) vectorField_fourier(:,i,j,k) = matmul(tensorField_fourier(:,:,i,j,k),conjg(-xi1st(:,i,j,k)))
end do; end do; end do end do; end do; end do
@ -812,9 +851,9 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
homogenization_F = reshape(F,[3,3,product(cells(1:2))*cells3]) ! set materialpoint target F to estimated field homogenization_F = reshape(F,[3,3,product(cells(1:2))*cells3]) ! set materialpoint target F to estimated field
call homogenization_mechanical_response(Delta_t,[1,1],[1,product(cells(1:2))*cells3]) ! calculate P field call homogenization_mechanical_response(Delta_t,1,product(cells(1:2))*cells3) ! calculate P field
if (.not. terminallyIll) & if (.not. terminallyIll) &
call homogenization_thermal_response(Delta_t,[1,1],[1,product(cells(1:2))*cells3]) call homogenization_thermal_response(Delta_t,1,product(cells(1:2))*cells3)
if (.not. terminallyIll) & if (.not. terminallyIll) &
call homogenization_mechanical_response2(Delta_t,[1,1],[1,product(cells(1:2))*cells3]) call homogenization_mechanical_response2(Delta_t,[1,1],[1,product(cells(1:2))*cells3])
@ -884,11 +923,10 @@ pure function utilities_calculateRate(heterogeneous,field0,field,dt,avRate)
real(pReal), dimension(3,3,cells(1),cells(2),cells3) :: & real(pReal), dimension(3,3,cells(1),cells(2),cells3) :: &
utilities_calculateRate utilities_calculateRate
if (heterogeneous) then
utilities_calculateRate = (field-field0) / dt utilities_calculateRate = merge((field-field0) / dt, &
else spread(spread(spread(avRate,3,cells(1)),4,cells(2)),5,cells3), &
utilities_calculateRate = spread(spread(spread(avRate,3,cells(1)),4,cells(2)),5,cells3) heterogeneous)
endif
end function utilities_calculateRate end function utilities_calculateRate
@ -980,6 +1018,7 @@ end function utilities_getFreqDerivative
subroutine utilities_updateCoords(F) subroutine utilities_updateCoords(F)
real(pReal), dimension(3,3,cells(1),cells(2),cells3), intent(in) :: F real(pReal), dimension(3,3,cells(1),cells(2),cells3), intent(in) :: F
real(pReal), dimension(3, cells(1),cells(2),cells3) :: IPcoords real(pReal), dimension(3, cells(1),cells(2),cells3) :: IPcoords
real(pReal), dimension(3, cells(1),cells(2),cells3+2) :: IPfluct_padded ! Fluctuations of cell center displacement (padded along z for MPI) real(pReal), dimension(3, cells(1),cells(2),cells3+2) :: IPfluct_padded ! Fluctuations of cell center displacement (padded along z for MPI)
real(pReal), dimension(3, cells(1)+1,cells(2)+1,cells3+1) :: nodeCoords real(pReal), dimension(3, cells(1)+1,cells(2)+1,cells3+1) :: nodeCoords
@ -1010,13 +1049,15 @@ subroutine utilities_updateCoords(F)
1, 1, 1, & 1, 1, 1, &
0, 1, 1 ], [3,8]) 0, 1, 1 ], [3,8])
step = geomSize/real(cells, pReal) step = geomSize/real(cells, pReal)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! integration in Fourier space to get fluctuations of cell center discplacements ! integration in Fourier space to get fluctuations of cell center discplacements
tensorField_real(1:3,1:3,1:cells(1),1:cells(2),1:cells3) = F tensorField_real(1:3,1:3,1:cells(1),1:cells(2),1:cells3) = F
call utilities_FFTtensorForward() call utilities_FFTtensorForward()
do k = 1, cells3; do j = 1, cells(2); do i = 1, grid1Red !$OMP PARALLEL DO
do k = 1, cells3; do j = 1, cells(2); do i = 1, cells1Red
if (any([i,j,k+cells3Offset] /= 1)) then if (any([i,j,k+cells3Offset] /= 1)) then
vectorField_fourier(1:3,i,j,k) = matmul(tensorField_fourier(1:3,1:3,i,j,k),xi2nd(1:3,i,j,k)) & vectorField_fourier(1:3,i,j,k) = matmul(tensorField_fourier(1:3,1:3,i,j,k),xi2nd(1:3,i,j,k)) &
/ sum(conjg(-xi2nd(1:3,i,j,k))*xi2nd(1:3,i,j,k)) * cmplx(wgt,0.0,pReal) / sum(conjg(-xi2nd(1:3,i,j,k))*xi2nd(1:3,i,j,k)) * cmplx(wgt,0.0,pReal)
@ -1024,6 +1065,7 @@ subroutine utilities_updateCoords(F)
vectorField_fourier(1:3,i,j,k) = cmplx(0.0,0.0,pReal) vectorField_fourier(1:3,i,j,k) = cmplx(0.0,0.0,pReal)
end if end if
end do; end do; end do end do; end do; end do
!$OMP END PARALLEL DO
call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourier,vectorField_real) call fftw_mpi_execute_dft_c2r(planVectorBack,vectorField_fourier,vectorField_real)

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@ -222,14 +222,13 @@ end subroutine homogenization_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief !> @brief
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine homogenization_mechanical_response(Delta_t,FEsolving_execIP,FEsolving_execElem) subroutine homogenization_mechanical_response(Delta_t,cell_start,cell_end)
real(pReal), intent(in) :: Delta_t !< time increment real(pReal), intent(in) :: Delta_t !< time increment
integer, dimension(2), intent(in) :: FEsolving_execElem, FEsolving_execIP integer, intent(in) :: &
cell_start, cell_end
integer :: & integer :: &
NiterationMPstate, & NiterationMPstate, &
ip, & !< integration point number
el, & !< element number
co, ce, ho, en co, ce, ho, en
logical :: & logical :: &
converged converged
@ -237,11 +236,9 @@ subroutine homogenization_mechanical_response(Delta_t,FEsolving_execIP,FEsolving
doneAndHappy doneAndHappy
!$OMP PARALLEL DO PRIVATE(ce,en,ho,NiterationMPstate,converged,doneAndHappy) !$OMP PARALLEL DO PRIVATE(en,ho,co,NiterationMPstate,converged,doneAndHappy)
do el = FEsolving_execElem(1),FEsolving_execElem(2) do ce = cell_start, cell_end
do ip = FEsolving_execIP(1),FEsolving_execIP(2)
ce = (el-1)*discretization_nIPs + ip
en = material_homogenizationEntry(ce) en = material_homogenizationEntry(ce)
ho = material_homogenizationID(ce) ho = material_homogenizationID(ce)
@ -259,7 +256,7 @@ subroutine homogenization_mechanical_response(Delta_t,FEsolving_execIP,FEsolving
NiterationMPstate = NiterationMPstate + 1 NiterationMPstate = NiterationMPstate + 1
call mechanical_partition(homogenization_F(1:3,1:3,ce),ce) call mechanical_partition(homogenization_F(1:3,1:3,ce),ce)
converged = all([(phase_mechanical_constitutive(Delta_t,co,ip,el),co=1,homogenization_Nconstituents(ho))]) converged = all([(phase_mechanical_constitutive(Delta_t,co,ce),co=1,homogenization_Nconstituents(ho))])
if (converged) then if (converged) then
doneAndHappy = mechanical_updateState(Delta_t,homogenization_F(1:3,1:3,ce),ce) doneAndHappy = mechanical_updateState(Delta_t,homogenization_F(1:3,1:3,ce),ce)
converged = all(doneAndHappy) converged = all(doneAndHappy)
@ -268,14 +265,13 @@ subroutine homogenization_mechanical_response(Delta_t,FEsolving_execIP,FEsolving
end if end if
end do convergenceLooping end do convergenceLooping
converged = converged .and. all([(phase_damage_constitutive(Delta_t,co,ip,el),co=1,homogenization_Nconstituents(ho))]) converged = converged .and. all([(phase_damage_constitutive(Delta_t,co,ce),co=1,homogenization_Nconstituents(ho))])
if (.not. converged) then if (.not. converged) then
if (.not. terminallyIll) print*, ' Cell ', ce, ' terminally ill' if (.not. terminallyIll) print*, ' Cell ', ce, ' terminally ill'
terminallyIll = .true. terminallyIll = .true.
end if end if
end do end do
enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
end subroutine homogenization_mechanical_response end subroutine homogenization_mechanical_response
@ -284,21 +280,18 @@ end subroutine homogenization_mechanical_response
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief !> @brief
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
subroutine homogenization_thermal_response(Delta_t,FEsolving_execIP,FEsolving_execElem) subroutine homogenization_thermal_response(Delta_t,cell_start,cell_end)
real(pReal), intent(in) :: Delta_t !< time increment real(pReal), intent(in) :: Delta_t !< time increment
integer, dimension(2), intent(in) :: FEsolving_execElem, FEsolving_execIP integer, intent(in) :: &
cell_start, cell_end
integer :: & integer :: &
ip, & !< integration point number
el, & !< element number
co, ce, ho co, ce, ho
!$OMP PARALLEL DO PRIVATE(ho,ce) !$OMP PARALLEL DO PRIVATE(ho)
do el = FEsolving_execElem(1),FEsolving_execElem(2) do ce = cell_start, cell_end
if (terminallyIll) continue if (terminallyIll) continue
do ip = FEsolving_execIP(1),FEsolving_execIP(2)
ce = (el-1)*discretization_nIPs + ip
ho = material_homogenizationID(ce) ho = material_homogenizationID(ce)
call thermal_partition(ce) call thermal_partition(ce)
do co = 1, homogenization_Nconstituents(ho) do co = 1, homogenization_Nconstituents(ho)
@ -308,7 +301,6 @@ subroutine homogenization_thermal_response(Delta_t,FEsolving_execIP,FEsolving_ex
end if end if
end do end do
end do end do
enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
end subroutine homogenization_thermal_response end subroutine homogenization_thermal_response

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@ -131,20 +131,15 @@ module subroutine mechanical_homogenize(Delta_t,ce)
integer :: co integer :: co
homogenization_P(1:3,1:3,ce) = phase_P(1,ce) homogenization_P(1:3,1:3,ce) = phase_P(1,ce)*material_v(1,ce)
homogenization_dPdF(1:3,1:3,1:3,1:3,ce) = phase_mechanical_dPdF(Delta_t,1,ce) homogenization_dPdF(1:3,1:3,1:3,1:3,ce) = phase_mechanical_dPdF(Delta_t,1,ce)*material_v(1,ce)
do co = 2, homogenization_Nconstituents(material_homogenizationID(ce)) do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
homogenization_P(1:3,1:3,ce) = homogenization_P(1:3,1:3,ce) & homogenization_P(1:3,1:3,ce) = homogenization_P(1:3,1:3,ce) &
+ phase_P(co,ce) + phase_P(co,ce)*material_v(co,ce)
homogenization_dPdF(1:3,1:3,1:3,1:3,ce) = homogenization_dPdF(1:3,1:3,1:3,1:3,ce) & homogenization_dPdF(1:3,1:3,1:3,1:3,ce) = homogenization_dPdF(1:3,1:3,1:3,1:3,ce) &
+ phase_mechanical_dPdF(Delta_t,co,ce) + phase_mechanical_dPdF(Delta_t,co,ce)*material_v(co,ce)
end do end do
homogenization_P(1:3,1:3,ce) = homogenization_P(1:3,1:3,ce) &
/ real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
homogenization_dPdF(1:3,1:3,1:3,1:3,ce) = homogenization_dPdF(1:3,1:3,1:3,1:3,ce) &
/ real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
end subroutine mechanical_homogenize end subroutine mechanical_homogenize

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@ -105,13 +105,11 @@ module function homogenization_mu_T(ce) result(mu)
integer :: co integer :: co
mu = phase_mu_T(1,ce) mu = phase_mu_T(1,ce)*material_v(1,ce)
do co = 2, homogenization_Nconstituents(material_homogenizationID(ce)) do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
mu = mu + phase_mu_T(co,ce) mu = mu + phase_mu_T(co,ce)*material_v(co,ce)
end do end do
mu = mu / real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
end function homogenization_mu_T end function homogenization_mu_T
@ -126,13 +124,11 @@ module function homogenization_K_T(ce) result(K)
integer :: co integer :: co
K = phase_K_T(1,ce) K = phase_K_T(1,ce)*material_v(1,ce)
do co = 2, homogenization_Nconstituents(material_homogenizationID(ce)) do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
K = K + phase_K_T(co,ce) K = K + phase_K_T(co,ce)*material_v(co,ce)
end do end do
K = K / real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
end function homogenization_K_T end function homogenization_K_T
@ -147,13 +143,11 @@ module function homogenization_f_T(ce) result(f)
integer :: co integer :: co
f = phase_f_T(material_phaseID(1,ce),material_phaseEntry(1,ce)) f = phase_f_T(material_phaseID(1,ce),material_phaseEntry(1,ce))*material_v(1,ce)
do co = 2, homogenization_Nconstituents(material_homogenizationID(ce)) do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
f = f + phase_f_T(material_phaseID(co,ce),material_phaseEntry(co,ce)) f = f + phase_f_T(material_phaseID(co,ce),material_phaseEntry(co,ce))*material_v(co,ce)
end do end do
f = f/real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
end function homogenization_f_T end function homogenization_f_T

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@ -17,16 +17,17 @@ module material
implicit none implicit none
private private
type :: tRotationContainer type, public :: tRotationContainer
type(tRotation), dimension(:), allocatable :: data type(tRotation), dimension(:), allocatable :: data
end type end type tRotationContainer
type :: tTensorContainer
type, public :: tTensorContainer
real(pReal), dimension(:,:,:), allocatable :: data real(pReal), dimension(:,:,:), allocatable :: data
end type end type tTensorContainer
type(tRotationContainer), dimension(:), allocatable :: material_O_0 type(tRotationContainer), dimension(:), allocatable, public, protected :: material_O_0
type(tTensorContainer), dimension(:), allocatable :: material_F_i_0 type(tTensorContainer), dimension(:), allocatable, public, protected :: material_F_i_0
integer, dimension(:), allocatable, public, protected :: & integer, dimension(:), allocatable, public, protected :: &
homogenization_Nconstituents !< number of grains in each homogenization homogenization_Nconstituents !< number of grains in each homogenization
@ -37,20 +38,17 @@ module material
material_name_phase, & !< name of each phase material_name_phase, & !< name of each phase
material_name_homogenization !< name of each homogenization material_name_homogenization !< name of each homogenization
integer, dimension(:), allocatable, public, protected :: & ! (elem) integer, dimension(:), allocatable, public, protected :: & ! (cell)
material_homogenizationID, & !< per cell TODO: material_ID_homogenization material_homogenizationID, & ! TODO: rename to material_ID_homogenization
material_homogenizationEntry !< per cell TODO: material_entry_homogenization material_homogenizationEntry ! TODO: rename to material_entry_homogenization
integer, dimension(:,:), allocatable, public, protected :: & ! (constituent,elem) integer, dimension(:,:), allocatable, public, protected :: & ! (constituent,cell)
material_phaseAt, & !< phase ID of each element TODO: remove material_phaseID, & ! TODO: rename to material_ID_phase
material_phaseID, & !< per (constituent,cell) TODO: material_ID_phase material_phaseEntry ! TODO: rename to material_entry_phase
material_phaseEntry !< per (constituent,cell) TODO: material_entry_phase
integer, dimension(:,:,:), allocatable, public, protected :: & ! (constituent,IP,elem) real(pReal), dimension(:,:), allocatable, public, protected :: &
material_phaseMemberAt !TODO: remove material_v ! fraction
public :: & public :: &
tTensorContainer, &
tRotationContainer, &
material_F_i_0, &
material_O_0, &
material_init material_init
contains contains
@ -97,11 +95,12 @@ subroutine parse()
counterPhase, & counterPhase, &
counterHomogenization counterHomogenization
real(pReal) :: & real(pReal) :: v
frac
integer :: & integer :: &
el, ip, co, ma, & el, ip, &
h, ce ho, ph, &
co, ce, &
ma
materials => config_material%get('material') materials => config_material%get('material')
phases => config_material%get('phase') phases => config_material%get('phase')
@ -118,51 +117,52 @@ subroutine parse()
#endif #endif
allocate(homogenization_Nconstituents(homogenizations%length)) allocate(homogenization_Nconstituents(homogenizations%length))
do h=1, homogenizations%length do ho=1, homogenizations%length
homogenization => homogenizations%get(h) homogenization => homogenizations%get(ho)
homogenization_Nconstituents(h) = homogenization%get_asInt('N_constituents') homogenization_Nconstituents(ho) = homogenization%get_asInt('N_constituents')
end do end do
homogenization_maxNconstituents = maxval(homogenization_Nconstituents) homogenization_maxNconstituents = maxval(homogenization_Nconstituents)
allocate(counterPhase(phases%length),source=0) allocate(counterPhase(phases%length),source=0)
allocate(counterHomogenization(homogenizations%length),source=0) allocate(counterHomogenization(homogenizations%length),source=0)
allocate(material_phaseAt(homogenization_maxNconstituents,discretization_Nelems),source=0) allocate(material_homogenizationID(discretization_Ncells),source=0)
allocate(material_phaseMemberAt(homogenization_maxNconstituents,discretization_nIPs,discretization_Nelems),source=0) allocate(material_homogenizationEntry(discretization_Ncells),source=0)
allocate(material_phaseID(homogenization_maxNconstituents,discretization_Ncells),source=0)
allocate(material_phaseEntry(homogenization_maxNconstituents,discretization_Ncells),source=0)
allocate(material_homogenizationID(discretization_nIPs*discretization_Nelems),source=0) allocate(material_v(homogenization_maxNconstituents,discretization_Ncells),source=0.0_pReal)
allocate(material_homogenizationEntry(discretization_nIPs*discretization_Nelems),source=0)
allocate(material_phaseID(homogenization_maxNconstituents,discretization_nIPs*discretization_Nelems),source=0)
allocate(material_phaseEntry(homogenization_maxNconstituents,discretization_nIPs*discretization_Nelems),source=0)
do el = 1, discretization_Nelems do el = 1, discretization_Nelems
material => materials%get(discretization_materialAt(el)) material => materials%get(discretization_materialAt(el))
constituents => material%get('constituents')
ho = homogenizations%getIndex(material%get_asString('homogenization'))
do ip = 1, discretization_nIPs do ip = 1, discretization_nIPs
ce = (el-1)*discretization_nIPs + ip ce = (el-1)*discretization_nIPs + ip
material_homogenizationID(ce) = homogenizations%getIndex(material%get_asString('homogenization')) material_homogenizationID(ce) = ho
counterHomogenization(material_homogenizationID(ce)) = counterHomogenization(material_homogenizationID(ce)) + 1 counterHomogenization(ho) = counterHomogenization(ho) + 1
material_homogenizationEntry(ce) = counterHomogenization(material_homogenizationID(ce)) material_homogenizationEntry(ce) = counterHomogenization(ho)
end do end do
frac = 0.0_pReal constituents => material%get('constituents')
do co = 1, constituents%length do co = 1, constituents%length
constituent => constituents%get(co) constituent => constituents%get(co)
frac = frac + constituent%get_asFloat('v')
material_phaseAt(co,el) = phases%getIndex(constituent%get_asString('phase')) v = constituent%get_asFloat('v')
ph = phases%getIndex(constituent%get_asString('phase'))
do ip = 1, discretization_nIPs do ip = 1, discretization_nIPs
ce = (el-1)*discretization_nIPs + ip ce = (el-1)*discretization_nIPs + ip
counterPhase(material_phaseAt(co,el)) = counterPhase(material_phaseAt(co,el)) + 1 material_phaseID(co,ce) = ph
material_phaseMemberAt(co,ip,el) = counterPhase(material_phaseAt(co,el)) counterPhase(ph) = counterPhase(ph) + 1
material_phaseEntry(co,ce) = counterPhase(material_phaseAt(co,el)) material_phaseEntry(co,ce) = counterPhase(ph)
material_phaseID(co,ce) = material_phaseAt(co,el) material_v(co,ce) = v
end do end do
end do end do
if (dNeq(frac,1.0_pReal,1.e-12_pReal)) call IO_error(153,ext_msg='constituent') if (dNeq(sum(material_v(1:constituents%length,ce)),1.0_pReal,1.e-9_pReal)) &
call IO_error(153,ext_msg='constituent')
end do end do

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@ -262,9 +262,8 @@ pure function math_identity4th()
math_identity4th(i,j,k,l) = 0.5_pReal*(math_I3(i,k)*math_I3(j,l)+math_I3(i,l)*math_I3(j,k)) math_identity4th(i,j,k,l) = 0.5_pReal*(math_I3(i,k)*math_I3(j,l)+math_I3(i,l)*math_I3(j,k))
enddo enddo
#else #else
do i=1,3; do j=1,3; do k=1,3; do l=1,3 forall(i=1:3, j=1:3, k=1:3, l=1:3) &
math_identity4th(i,j,k,l) = 0.5_pReal*(math_I3(i,k)*math_I3(j,l)+math_I3(i,l)*math_I3(j,k)) math_identity4th(i,j,k,l) = 0.5_pReal*(math_I3(i,k)*math_I3(j,l)+math_I3(i,l)*math_I3(j,k))
enddo; enddo; enddo; enddo
#endif #endif
end function math_identity4th end function math_identity4th
@ -338,9 +337,7 @@ pure function math_outer(A,B)
math_outer(i,j) = A(i)*B(j) math_outer(i,j) = A(i)*B(j)
enddo enddo
#else #else
do i=1,size(A,1); do j=1,size(B,1) forall(i=1:size(A,1), j=1:size(B,1)) math_outer(i,j) = A(i)*B(j)
math_outer(i,j) = A(i)*B(j)
enddo; enddo
#endif #endif
end function math_outer end function math_outer
@ -387,9 +384,7 @@ pure function math_mul3333xx33(A,B)
math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3)) math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3))
enddo enddo
#else #else
do i=1,3; do j=1,3 forall (i=1:3, j=1:3) math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3))
math_mul3333xx33(i,j) = sum(A(i,j,1:3,1:3)*B(1:3,1:3))
enddo; enddo
#endif #endif
end function math_mul3333xx33 end function math_mul3333xx33
@ -411,9 +406,7 @@ pure function math_mul3333xx3333(A,B)
math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l)) math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l))
enddo enddo
#else #else
do i=1,3; do j=1,3; do k=1,3; do l=1,3 forall(i=1:3, j=1:3, k=1:3, l=1:3) math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l))
math_mul3333xx3333(i,j,k,l) = sum(A(i,j,1:3,1:3)*B(1:3,1:3,k,l))
enddo; enddo; enddo; enddo
#endif #endif
end function math_mul3333xx3333 end function math_mul3333xx3333
@ -752,9 +745,7 @@ pure function math_3333to99(m3333)
math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j))
enddo enddo
#else #else
do i=1,9; do j=1,9 forall(i=1:9, j=1:9) math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j))
math_3333to99(i,j) = m3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j))
enddo; enddo
#endif #endif
end function math_3333to99 end function math_3333to99
@ -775,9 +766,7 @@ pure function math_99to3333(m99)
math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j) math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j)
enddo enddo
#else #else
do i=1,9; do j=1,9 forall(i=1:9, j=1:9) math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j)
math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j)
enddo; enddo
#endif #endif
end function math_99to3333 end function math_99to3333
@ -810,9 +799,7 @@ pure function math_sym3333to66(m3333,weighted)
math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j)) math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j))
enddo enddo
#else #else
do i=1,6; do j=1,6 forall(i=1:6, j=1:6) math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j))
math_sym3333to66(i,j) = w(i)*w(j)*m3333(MAPNYE(1,i),MAPNYE(2,i),MAPNYE(1,j),MAPNYE(2,j))
enddo; enddo
#endif #endif
end function math_sym3333to66 end function math_sym3333to66
@ -950,9 +937,7 @@ pure function math_3333toVoigt66_stiffness(C) result(C_tilde)
C_tilde(i,j) = C(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j)) C_tilde(i,j) = C(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j))
end do end do
#else #else
do i=1,6; do j=1,6 forall(i=1:6, j=1:6) C_tilde(i,j) = C(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j))
C_tilde(i,j) = C(MAPVOIGT(1,i),MAPVOIGT(2,i),MAPVOIGT(1,j),MAPVOIGT(2,j))
end do; end do
#endif #endif
end function math_3333toVoigt66_stiffness end function math_3333toVoigt66_stiffness

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@ -150,7 +150,7 @@ subroutine utilities_constitutiveResponse(timeinc,P_av,forwardData)
print'(/,1x,a)', '... evaluating constitutive response ......................................' print'(/,1x,a)', '... evaluating constitutive response ......................................'
call homogenization_mechanical_response(timeinc,[1,mesh_maxNips],[1,mesh_NcpElems]) ! calculate P field call homogenization_mechanical_response(timeinc,1,mesh_maxNips*mesh_NcpElems) ! calculate P field
if (.not. terminallyIll) & if (.not. terminallyIll) &
call homogenization_mechanical_response2(timeinc,[1,mesh_maxNips],[1,mesh_NcpElems]) call homogenization_mechanical_response2(timeinc,[1,mesh_maxNips],[1,mesh_NcpElems])
cutBack = .false. cutBack = .false.

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@ -228,15 +228,15 @@ module phase
end function phase_thermal_constitutive end function phase_thermal_constitutive
module function phase_damage_constitutive(Delta_t,co,ip,el) result(converged_) module function phase_damage_constitutive(Delta_t,co,ce) result(converged_)
real(pReal), intent(in) :: Delta_t real(pReal), intent(in) :: Delta_t
integer, intent(in) :: co, ip, el integer, intent(in) :: co, ce
logical :: converged_ logical :: converged_
end function phase_damage_constitutive end function phase_damage_constitutive
module function phase_mechanical_constitutive(Delta_t,co,ip,el) result(converged_) module function phase_mechanical_constitutive(Delta_t,co,ce) result(converged_)
real(pReal), intent(in) :: Delta_t real(pReal), intent(in) :: Delta_t
integer, intent(in) :: co, ip, el integer, intent(in) :: co, ce
logical :: converged_ logical :: converged_
end function phase_mechanical_constitutive end function phase_mechanical_constitutive
@ -264,19 +264,18 @@ module phase
real(pReal) :: f real(pReal) :: f
end function phase_f_T end function phase_f_T
module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e) module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,ip,el)
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
i, & ip, &
e el
type(tRotationContainer), dimension(:), intent(in) :: orientation type(tRotationContainer), dimension(:), intent(in) :: orientation
end subroutine plastic_nonlocal_updateCompatibility end subroutine plastic_nonlocal_updateCompatibility
module subroutine plastic_dependentState(co,ip,el) module subroutine plastic_dependentState(ph,en)
integer, intent(in) :: & integer, intent(in) :: &
co, & !< component-ID of integration point ph, &
ip, & !< integration point en
el !< element
end subroutine plastic_dependentState end subroutine plastic_dependentState
@ -503,8 +502,8 @@ subroutine crystallite_init()
ce, & ce, &
co, & !< counter in integration point component loop co, & !< counter in integration point component loop
ip, & !< counter in integration point loop ip, & !< counter in integration point loop
el !< counter in element loop el, & !< counter in element loop
en, ph
class(tNode), pointer :: & class(tNode), pointer :: &
num_crystallite, & num_crystallite, &
phases phases
@ -543,13 +542,15 @@ subroutine crystallite_init()
phases => config_material%get('phase') phases => config_material%get('phase')
!$OMP PARALLEL DO PRIVATE(ce) !$OMP PARALLEL DO PRIVATE(ce,ph,en)
do el = 1, discretization_Nelems do el = 1, discretization_Nelems
do ip = 1, discretization_nIPs do ip = 1, discretization_nIPs
ce = (el-1)*discretization_nIPs + ip ce = (el-1)*discretization_nIPs + ip
do co = 1,homogenization_Nconstituents(material_homogenizationID(ce)) do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
en = material_phaseEntry(co,ce)
ph = material_phaseID(co,ce)
call crystallite_orientations(co,ip,el) call crystallite_orientations(co,ip,el)
call plastic_dependentState(co,ip,el) ! update dependent state variables to be consistent with basic states call plastic_dependentState(ph,en) ! update dependent state variables to be consistent with basic states
end do end do
end do end do
end do end do
@ -577,8 +578,8 @@ subroutine crystallite_orientations(co,ip,el)
call phase_O(ph)%data(en)%fromMatrix(transpose(math_rotationalPart(mechanical_F_e(ph,en)))) call phase_O(ph)%data(en)%fromMatrix(transpose(math_rotationalPart(mechanical_F_e(ph,en))))
if (plasticState(material_phaseAt(1,el))%nonlocal) & if (plasticState(material_phaseID(1,(el-1)*discretization_nIPs + ip))%nonlocal) &
call plastic_nonlocal_updateCompatibility(phase_O,material_phaseAt(1,el),ip,el) call plastic_nonlocal_updateCompatibility(phase_O,material_phaseID(1,(el-1)*discretization_nIPs + ip),ip,el)
end subroutine crystallite_orientations end subroutine crystallite_orientations

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@ -127,21 +127,20 @@ end subroutine damage_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief calculate stress (P) !> @brief calculate stress (P)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module function phase_damage_constitutive(Delta_t,co,ip,el) result(converged_) module function phase_damage_constitutive(Delta_t,co,ce) result(converged_)
real(pReal), intent(in) :: Delta_t real(pReal), intent(in) :: Delta_t
integer, intent(in) :: & integer, intent(in) :: &
co, & co, &
ip, & ce
el
logical :: converged_ logical :: converged_
integer :: & integer :: &
ph, en ph, en
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip) ph = material_phaseID(co,ce)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip) en = material_phaseEntry(co,ce)
converged_ = .not. integrateDamageState(Delta_t,ph,en) converged_ = .not. integrateDamageState(Delta_t,ph,en)

View File

@ -79,11 +79,8 @@ submodule(phase) mechanical
en en
end subroutine plastic_isotropic_LiAndItsTangent end subroutine plastic_isotropic_LiAndItsTangent
module function plastic_dotState(subdt,co,ip,el,ph,en) result(dotState) module function plastic_dotState(subdt,ph,en) result(dotState)
integer, intent(in) :: & integer, intent(in) :: &
co, & !< constituent
ip, & !< integration point
el, & !< element
ph, & ph, &
en en
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
@ -365,13 +362,11 @@ end subroutine mechanical_results
!> @brief calculation of stress (P) with time integration based on a residuum in Lp and !> @brief calculation of stress (P) with time integration based on a residuum in Lp and
!> intermediate acceleration of the Newton-Raphson correction !> intermediate acceleration of the Newton-Raphson correction
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function integrateStress(F,subFp0,subFi0,Delta_t,co,ip,el) result(broken) function integrateStress(F,subFp0,subFi0,Delta_t,ph,en) result(broken)
real(pReal), dimension(3,3), intent(in) :: F,subFp0,subFi0 real(pReal), dimension(3,3), intent(in) :: F,subFp0,subFi0
real(pReal), intent(in) :: Delta_t real(pReal), intent(in) :: Delta_t
integer, intent(in):: el, & ! element index integer, intent(in) :: ph, en
ip, & ! integration point index
co ! grain index
real(pReal), dimension(3,3):: Fp_new, & ! plastic deformation gradient at end of timestep real(pReal), dimension(3,3):: Fp_new, & ! plastic deformation gradient at end of timestep
invFp_new, & ! inverse of Fp_new invFp_new, & ! inverse of Fp_new
@ -419,19 +414,13 @@ function integrateStress(F,subFp0,subFi0,Delta_t,co,ip,el) result(broken)
ierr, & ! error indicator for LAPACK ierr, & ! error indicator for LAPACK
o, & o, &
p, & p, &
ph, &
en, &
jacoCounterLp, & jacoCounterLp, &
jacoCounterLi ! counters to check for Jacobian update jacoCounterLi ! counters to check for Jacobian update
logical :: error,broken logical :: error,broken
broken = .true. broken = .true.
call plastic_dependentState(ph,en)
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
call plastic_dependentState(co,ip,el)
Lpguess = phase_mechanical_Lp(ph)%data(1:3,1:3,en) ! take as first guess Lpguess = phase_mechanical_Lp(ph)%data(1:3,1:3,en) ! take as first guess
Liguess = phase_mechanical_Li(ph)%data(1:3,1:3,en) ! take as first guess Liguess = phase_mechanical_Li(ph)%data(1:3,1:3,en) ! take as first guess
@ -579,37 +568,32 @@ end function integrateStress
!> @brief integrate stress, state with adaptive 1st order explicit Euler method !> @brief integrate stress, state with adaptive 1st order explicit Euler method
!> using Fixed Point Iteration to adapt the stepsize !> using Fixed Point Iteration to adapt the stepsize
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function integrateStateFPI(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) result(broken) function integrateStateFPI(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0 real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
real(pReal), intent(in),dimension(:) :: subState0 real(pReal), intent(in),dimension(:) :: subState0
real(pReal), intent(in) :: Delta_t real(pReal), intent(in) :: Delta_t
integer, intent(in) :: & integer, intent(in) :: &
el, & !< element index in element loop ph, &
ip, & !< integration point index in ip loop en
co !< grain index in grain loop
logical :: & logical :: &
broken broken
integer :: & integer :: &
NiterationState, & !< number of iterations in state loop NiterationState, & !< number of iterations in state loop
ph, &
en, &
sizeDotState sizeDotState
real(pReal) :: & real(pReal) :: &
zeta zeta
real(pReal), dimension(plasticState(material_phaseID(co,(el-1)*discretization_nIPs+ip))%sizeDotState) :: & real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
r, & ! state residuum r, & ! state residuum
dotState dotState
real(pReal), dimension(plasticState(material_phaseID(co,(el-1)*discretization_nIPs+ip))%sizeDotState,2) :: & real(pReal), dimension(plasticState(ph)%sizeDotState,2) :: &
dotState_last dotState_last
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
broken = .true. broken = .true.
dotState = plastic_dotState(Delta_t, co,ip,el,ph,en) dotState = plastic_dotState(Delta_t,ph,en)
if (any(IEEE_is_NaN(dotState))) return if (any(IEEE_is_NaN(dotState))) return
sizeDotState = plasticState(ph)%sizeDotState sizeDotState = plasticState(ph)%sizeDotState
@ -620,10 +604,10 @@ function integrateStateFPI(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) resul
dotState_last(1:sizeDotState,2) = merge(dotState_last(1:sizeDotState,1),0.0, nIterationState > 1) dotState_last(1:sizeDotState,2) = merge(dotState_last(1:sizeDotState,1),0.0, nIterationState > 1)
dotState_last(1:sizeDotState,1) = dotState dotState_last(1:sizeDotState,1) = dotState
broken = integrateStress(F,subFp0,subFi0,Delta_t,co,ip,el) broken = integrateStress(F,subFp0,subFi0,Delta_t,ph,en)
if(broken) exit iteration if(broken) exit iteration
dotState = plastic_dotState(Delta_t, co,ip,el,ph,en) dotState = plastic_dotState(Delta_t,ph,en)
if (any(IEEE_is_NaN(dotState))) exit iteration if (any(IEEE_is_NaN(dotState))) exit iteration
zeta = damper(dotState,dotState_last(1:sizeDotState,1),dotState_last(1:sizeDotState,2)) zeta = damper(dotState,dotState_last(1:sizeDotState,1),dotState_last(1:sizeDotState,2))
@ -672,31 +656,26 @@ end function integrateStateFPI
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief integrate state with 1st order explicit Euler method !> @brief integrate state with 1st order explicit Euler method
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function integrateStateEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) result(broken) function integrateStateEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0 real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
real(pReal), intent(in),dimension(:) :: subState0 real(pReal), intent(in),dimension(:) :: subState0
real(pReal), intent(in) :: Delta_t real(pReal), intent(in) :: Delta_t
integer, intent(in) :: & integer, intent(in) :: &
el, & !< element index in element loop ph, &
ip, & !< integration point index in ip loop en !< grain index in grain loop
co !< grain index in grain loop
logical :: & logical :: &
broken broken
real(pReal), dimension(plasticState(material_phaseID(co,(el-1)*discretization_nIPs+ip))%sizeDotState) :: & real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
dotState dotState
integer :: & integer :: &
ph, &
en, &
sizeDotState sizeDotState
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
broken = .true. broken = .true.
dotState = plastic_dotState(Delta_t, co,ip,el,ph,en) dotState = plastic_dotState(Delta_t,ph,en)
if (any(IEEE_is_NaN(dotState))) return if (any(IEEE_is_NaN(dotState))) return
sizeDotState = plasticState(ph)%sizeDotState sizeDotState = plasticState(ph)%sizeDotState
@ -706,7 +685,7 @@ function integrateStateEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) res
broken = plastic_deltaState(ph,en) broken = plastic_deltaState(ph,en)
if(broken) return if(broken) return
broken = integrateStress(F,subFp0,subFi0,Delta_t,co,ip,el) broken = integrateStress(F,subFp0,subFi0,Delta_t,ph,en)
end function integrateStateEuler end function integrateStateEuler
@ -714,32 +693,27 @@ end function integrateStateEuler
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief integrate stress, state with 1st order Euler method with adaptive step size !> @brief integrate stress, state with 1st order Euler method with adaptive step size
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function integrateStateAdaptiveEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) result(broken) function integrateStateAdaptiveEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0 real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
real(pReal), intent(in),dimension(:) :: subState0 real(pReal), intent(in),dimension(:) :: subState0
real(pReal), intent(in) :: Delta_t real(pReal), intent(in) :: Delta_t
integer, intent(in) :: & integer, intent(in) :: &
el, & !< element index in element loop ph, &
ip, & !< integration point index in ip loop en
co !< grain index in grain loop
logical :: & logical :: &
broken broken
integer :: & integer :: &
ph, &
en, &
sizeDotState sizeDotState
real(pReal), dimension(plasticState(material_phaseID(co,(el-1)*discretization_nIPs+ip))%sizeDotState) :: & real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
r, & r, &
dotState dotState
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
broken = .true. broken = .true.
dotState = plastic_dotState(Delta_t, co,ip,el,ph,en) dotState = plastic_dotState(Delta_t,ph,en)
if (any(IEEE_is_NaN(dotState))) return if (any(IEEE_is_NaN(dotState))) return
sizeDotState = plasticState(ph)%sizeDotState sizeDotState = plasticState(ph)%sizeDotState
@ -751,10 +725,10 @@ function integrateStateAdaptiveEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip
broken = plastic_deltaState(ph,en) broken = plastic_deltaState(ph,en)
if(broken) return if(broken) return
broken = integrateStress(F,subFp0,subFi0,Delta_t,co,ip,el) broken = integrateStress(F,subFp0,subFi0,Delta_t,ph,en)
if(broken) return if(broken) return
dotState = plastic_dotState(Delta_t, co,ip,el,ph,en) dotState = plastic_dotState(Delta_t,ph,en)
if (any(IEEE_is_NaN(dotState))) return if (any(IEEE_is_NaN(dotState))) return
broken = .not. converged(r + 0.5_pReal * dotState * Delta_t, & broken = .not. converged(r + 0.5_pReal * dotState * Delta_t, &
@ -767,12 +741,12 @@ end function integrateStateAdaptiveEuler
!--------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------
!> @brief Integrate state (including stress integration) with the classic Runge Kutta method !> @brief Integrate state (including stress integration) with the classic Runge Kutta method
!--------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------
function integrateStateRK4(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) result(broken) function integrateStateRK4(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0 real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
real(pReal), intent(in),dimension(:) :: subState0 real(pReal), intent(in),dimension(:) :: subState0
real(pReal), intent(in) :: Delta_t real(pReal), intent(in) :: Delta_t
integer, intent(in) :: co,ip,el integer, intent(in) :: ph, en
logical :: broken logical :: broken
real(pReal), dimension(3,3), parameter :: & real(pReal), dimension(3,3), parameter :: &
@ -787,7 +761,7 @@ function integrateStateRK4(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) resul
B = [1.0_pReal/6.0_pReal, 1.0_pReal/3.0_pReal, 1.0_pReal/3.0_pReal, 1.0_pReal/6.0_pReal] B = [1.0_pReal/6.0_pReal, 1.0_pReal/3.0_pReal, 1.0_pReal/3.0_pReal, 1.0_pReal/6.0_pReal]
broken = integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el,A,B,C) broken = integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C)
end function integrateStateRK4 end function integrateStateRK4
@ -795,12 +769,12 @@ end function integrateStateRK4
!--------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------
!> @brief Integrate state (including stress integration) with the Cash-Carp method !> @brief Integrate state (including stress integration) with the Cash-Carp method
!--------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------
function integrateStateRKCK45(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) result(broken) function integrateStateRKCK45(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0 real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
real(pReal), intent(in),dimension(:) :: subState0 real(pReal), intent(in),dimension(:) :: subState0
real(pReal), intent(in) :: Delta_t real(pReal), intent(in) :: Delta_t
integer, intent(in) :: co,ip,el integer, intent(in) :: ph, en
logical :: broken logical :: broken
real(pReal), dimension(5,5), parameter :: & real(pReal), dimension(5,5), parameter :: &
@ -822,7 +796,7 @@ function integrateStateRKCK45(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el) re
13525.0_pReal/55296.0_pReal, 277.0_pReal/14336.0_pReal, 1._pReal/4._pReal] 13525.0_pReal/55296.0_pReal, 277.0_pReal/14336.0_pReal, 1._pReal/4._pReal]
broken = integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el,A,B,C,DB) broken = integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB)
end function integrateStateRKCK45 end function integrateStateRKCK45
@ -831,7 +805,7 @@ end function integrateStateRKCK45
!> @brief Integrate state (including stress integration) with an explicit Runge-Kutta method or an !> @brief Integrate state (including stress integration) with an explicit Runge-Kutta method or an
!! embedded explicit Runge-Kutta method !! embedded explicit Runge-Kutta method
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el,A,B,C,DB) result(broken) function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB) result(broken)
real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0 real(pReal), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
real(pReal), intent(in),dimension(:) :: subState0 real(pReal), intent(in),dimension(:) :: subState0
@ -840,28 +814,23 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el,A,B,C,D
real(pReal), dimension(:), intent(in) :: B, C real(pReal), dimension(:), intent(in) :: B, C
real(pReal), dimension(:), intent(in), optional :: DB real(pReal), dimension(:), intent(in), optional :: DB
integer, intent(in) :: & integer, intent(in) :: &
el, & !< element index in element loop ph, &
ip, & !< integration point index in ip loop en
co !< grain index in grain loop
logical :: broken logical :: broken
integer :: & integer :: &
stage, & ! stage index in integration stage loop stage, & ! stage index in integration stage loop
n, & n, &
ph, &
en, &
sizeDotState sizeDotState
real(pReal), dimension(plasticState(material_phaseID(co,(el-1)*discretization_nIPs+ip))%sizeDotState) :: & real(pReal), dimension(plasticState(ph)%sizeDotState) :: &
dotState dotState
real(pReal), dimension(plasticState(material_phaseID(co,(el-1)*discretization_nIPs+ip))%sizeDotState,size(B)) :: & real(pReal), dimension(plasticState(ph)%sizeDotState,size(B)) :: &
plastic_RKdotState plastic_RKdotState
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
broken = .true. broken = .true.
dotState = plastic_dotState(Delta_t, co,ip,el,ph,en) dotState = plastic_dotState(Delta_t,ph,en)
if (any(IEEE_is_NaN(dotState))) return if (any(IEEE_is_NaN(dotState))) return
sizeDotState = plasticState(ph)%sizeDotState sizeDotState = plasticState(ph)%sizeDotState
@ -879,10 +848,10 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el,A,B,C,D
plasticState(ph)%state(1:sizeDotState,en) = subState0 & plasticState(ph)%state(1:sizeDotState,en) = subState0 &
+ dotState * Delta_t + dotState * Delta_t
broken = integrateStress(F_0 + (F-F_0) * Delta_t*C(stage),subFp0,subFi0,Delta_t*C(stage),co,ip,el) broken = integrateStress(F_0+(F-F_0)*Delta_t*C(stage),subFp0,subFi0,Delta_t*C(stage), ph,en)
if(broken) exit if(broken) exit
dotState = plastic_dotState(Delta_t*C(stage), co,ip,el,ph,en) dotState = plastic_dotState(Delta_t*C(stage), ph,en)
if (any(IEEE_is_NaN(dotState))) exit if (any(IEEE_is_NaN(dotState))) exit
enddo enddo
@ -904,7 +873,7 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,co,ip,el,A,B,C,D
broken = plastic_deltaState(ph,en) broken = plastic_deltaState(ph,en)
if(broken) return if(broken) return
broken = integrateStress(F,subFp0,subFi0,Delta_t,co,ip,el) broken = integrateStress(F,subFp0,subFi0,Delta_t,ph,en)
end function integrateStateRK end function integrateStateRK
@ -1006,13 +975,12 @@ end subroutine mechanical_forward
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief calculate stress (P) !> @brief calculate stress (P)
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module function phase_mechanical_constitutive(Delta_t,co,ip,el) result(converged_) module function phase_mechanical_constitutive(Delta_t,co,ce) result(converged_)
real(pReal), intent(in) :: Delta_t real(pReal), intent(in) :: Delta_t
integer, intent(in) :: & integer, intent(in) :: &
co, & co, &
ip, & ce
el
logical :: converged_ logical :: converged_
real(pReal) :: & real(pReal) :: &
@ -1028,16 +996,15 @@ module function phase_mechanical_constitutive(Delta_t,co,ip,el) result(converged
subLi0, & subLi0, &
subF0, & subF0, &
subF subF
real(pReal), dimension(:), allocatable :: subState0 real(pReal), dimension(plasticState(material_phaseID(co,ce))%sizeState) :: subState0
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip) ph = material_phaseID(co,ce)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip) en = material_phaseEntry(co,ce)
sizeDotState = plasticState(ph)%sizeDotState
subState0 = plasticState(ph)%state0(:,en)
subLi0 = phase_mechanical_Li0(ph)%data(1:3,1:3,en) subLi0 = phase_mechanical_Li0(ph)%data(1:3,1:3,en)
subLp0 = phase_mechanical_Lp0(ph)%data(1:3,1:3,en) subLp0 = phase_mechanical_Lp0(ph)%data(1:3,1:3,en)
allocate(subState0,source=plasticState(ph)%State0(:,en))
subFp0 = phase_mechanical_Fp0(ph)%data(1:3,1:3,en) subFp0 = phase_mechanical_Fp0(ph)%data(1:3,1:3,en)
subFi0 = phase_mechanical_Fi0(ph)%data(1:3,1:3,en) subFi0 = phase_mechanical_Fi0(ph)%data(1:3,1:3,en)
subF0 = phase_mechanical_F0(ph)%data(1:3,1:3,en) subF0 = phase_mechanical_F0(ph)%data(1:3,1:3,en)
@ -1070,7 +1037,7 @@ module function phase_mechanical_constitutive(Delta_t,co,ip,el) result(converged
subStep = num%subStepSizeCryst * subStep subStep = num%subStepSizeCryst * subStep
phase_mechanical_Fp(ph)%data(1:3,1:3,en) = subFp0 phase_mechanical_Fp(ph)%data(1:3,1:3,en) = subFp0
phase_mechanical_Fi(ph)%data(1:3,1:3,en) = subFi0 phase_mechanical_Fi(ph)%data(1:3,1:3,en) = subFi0
phase_mechanical_S(ph)%data(1:3,1:3,en) = phase_mechanical_S0(ph)%data(1:3,1:3,en) ! why no subS0 ? is S0 of any use? phase_mechanical_S(ph)%data(1:3,1:3,en) = phase_mechanical_S0(ph)%data(1:3,1:3,en)
if (subStep < 1.0_pReal) then ! actual (not initial) cutback if (subStep < 1.0_pReal) then ! actual (not initial) cutback
phase_mechanical_Lp(ph)%data(1:3,1:3,en) = subLp0 phase_mechanical_Lp(ph)%data(1:3,1:3,en) = subLp0
phase_mechanical_Li(ph)%data(1:3,1:3,en) = subLi0 phase_mechanical_Li(ph)%data(1:3,1:3,en) = subLi0
@ -1082,9 +1049,10 @@ module function phase_mechanical_constitutive(Delta_t,co,ip,el) result(converged
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
! prepare for integration ! prepare for integration
if (todo) then if (todo) then
sizeDotState = plasticState(ph)%sizeDotState
subF = subF0 & subF = subF0 &
+ subStep * (phase_mechanical_F(ph)%data(1:3,1:3,en) - phase_mechanical_F0(ph)%data(1:3,1:3,en)) + subStep * (phase_mechanical_F(ph)%data(1:3,1:3,en) - phase_mechanical_F0(ph)%data(1:3,1:3,en))
converged_ = .not. integrateState(subF0,subF,subFp0,subFi0,subState0(1:sizeDotState),subStep * Delta_t,co,ip,el) converged_ = .not. integrateState(subF0,subF,subFp0,subFi0,subState0(1:sizeDotState),subStep * Delta_t,ph,en)
endif endif
enddo cutbackLooping enddo cutbackLooping

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@ -160,16 +160,14 @@ submodule(phase:mechanical) plastic
dotState dotState
end function dislotungsten_dotState end function dislotungsten_dotState
module subroutine nonlocal_dotState(Mp,timestep,ph,en,ip,el) module subroutine nonlocal_dotState(Mp,timestep,ph,en)
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< MandelStress Mp !< MandelStress
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
timestep !< substepped crystallite time increment timestep !< substepped crystallite time increment
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en, & en
ip, & !< current integration point
el !< current element number
end subroutine nonlocal_dotState end subroutine nonlocal_dotState
module subroutine dislotwin_dependentState(ph,en) module subroutine dislotwin_dependentState(ph,en)
@ -184,12 +182,10 @@ submodule(phase:mechanical) plastic
en en
end subroutine dislotungsten_dependentState end subroutine dislotungsten_dependentState
module subroutine nonlocal_dependentState(ph, en, ip, el) module subroutine nonlocal_dependentState(ph,en)
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en, & en
ip, & !< current integration point
el !< current element number
end subroutine nonlocal_dependentState end subroutine nonlocal_dependentState
module subroutine plastic_kinehardening_deltaState(Mp,ph,en) module subroutine plastic_kinehardening_deltaState(Mp,ph,en)
@ -299,12 +295,9 @@ end subroutine plastic_LpAndItsTangents
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief contains the constitutive equation for calculating the rate of change of microstructure !> @brief contains the constitutive equation for calculating the rate of change of microstructure
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module function plastic_dotState(subdt,co,ip,el,ph,en) result(dotState) module function plastic_dotState(subdt,ph,en) result(dotState)
integer, intent(in) :: & integer, intent(in) :: &
co, & !< component-ID of integration point
ip, & !< integration point
el, & !< element
ph, & ph, &
en en
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
@ -337,7 +330,7 @@ module function plastic_dotState(subdt,co,ip,el,ph,en) result(dotState)
dotState = dislotungsten_dotState(Mp,ph,en) dotState = dislotungsten_dotState(Mp,ph,en)
case (PLASTIC_NONLOCAL_ID) plasticType case (PLASTIC_NONLOCAL_ID) plasticType
call nonlocal_dotState(Mp,subdt,ph,en,ip,el) call nonlocal_dotState(Mp,subdt,ph,en)
dotState = plasticState(ph)%dotState(:,en) dotState = plasticState(ph)%dotState(:,en)
end select plasticType end select plasticType
@ -349,21 +342,13 @@ end function plastic_dotState
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief calls microstructure function of the different plasticity constitutive models !> @brief calls microstructure function of the different plasticity constitutive models
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module subroutine plastic_dependentState(co, ip, el) module subroutine plastic_dependentState(ph,en)
integer, intent(in) :: & integer, intent(in) :: &
co, & !< component-ID of integration point
ip, & !< integration point
el !< element
integer :: &
ph, & ph, &
en en
ph = material_phaseID(co,(el-1)*discretization_nIPs + ip)
en = material_phaseEntry(co,(el-1)*discretization_nIPs + ip)
plasticType: select case (phase_plasticity(ph)) plasticType: select case (phase_plasticity(ph))
case (PLASTIC_DISLOTWIN_ID) plasticType case (PLASTIC_DISLOTWIN_ID) plasticType
@ -373,7 +358,7 @@ module subroutine plastic_dependentState(co, ip, el)
call dislotungsten_dependentState(ph,en) call dislotungsten_dependentState(ph,en)
case (PLASTIC_NONLOCAL_ID) plasticType case (PLASTIC_NONLOCAL_ID) plasticType
call nonlocal_dependentState(ph,en,ip,el) call nonlocal_dependentState(ph,en)
end select plasticType end select plasticType
@ -394,7 +379,6 @@ module function plastic_deltaState(ph, en) result(broken)
real(pReal), dimension(3,3) :: & real(pReal), dimension(3,3) :: &
Mp Mp
integer :: & integer :: &
myOffset, &
mySize mySize

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@ -15,6 +15,9 @@ submodule(phase:plastic) nonlocal
type :: tGeometry type :: tGeometry
real(pReal), dimension(:), allocatable :: V_0 real(pReal), dimension(:), allocatable :: V_0
integer, dimension(:,:,:), allocatable :: IPneighborhood
real(pReal), dimension(:,:), allocatable :: IParea, IPcoordinates
real(pReal), dimension(:,:,:), allocatable :: IPareaNormal
end type tGeometry end type tGeometry
type(tGeometry), dimension(:), allocatable :: geom type(tGeometry), dimension(:), allocatable :: geom
@ -125,6 +128,8 @@ submodule(phase:plastic) nonlocal
real(pReal), allocatable, dimension(:,:) :: & real(pReal), allocatable, dimension(:,:) :: &
tau_pass, & tau_pass, &
tau_Back tau_Back
real(pReal), allocatable, dimension(:,:,:,:,:) :: &
compatibility
end type tNonlocalDependentState end type tNonlocalDependentState
type :: tNonlocalState type :: tNonlocalState
@ -160,7 +165,6 @@ submodule(phase:plastic) nonlocal
state0 state0
type(tParameters), dimension(:), allocatable :: param !< containers of constitutive parameters type(tParameters), dimension(:), allocatable :: param !< containers of constitutive parameters
type(tNonlocalDependentState), dimension(:), allocatable :: dependentState type(tNonlocalDependentState), dimension(:), allocatable :: dependentState
contains contains
@ -406,6 +410,10 @@ module function plastic_nonlocal_init() result(myPlasticity)
call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,sizeDeltaState,0) ! ToDo: state structure does not follow convention call phase_allocateState(plasticState(ph),Nmembers,sizeState,sizeDotState,sizeDeltaState,0) ! ToDo: state structure does not follow convention
allocate(geom(ph)%V_0(Nmembers)) allocate(geom(ph)%V_0(Nmembers))
allocate(geom(ph)%IPneighborhood(3,nIPneighbors,Nmembers))
allocate(geom(ph)%IPareaNormal(3,nIPneighbors,Nmembers))
allocate(geom(ph)%IParea(nIPneighbors,Nmembers))
allocate(geom(ph)%IPcoordinates(3,Nmembers))
call storeGeometry(ph) call storeGeometry(ph)
if(plasticState(ph)%nonlocal .and. .not. allocated(IPneighborhood)) & if(plasticState(ph)%nonlocal .and. .not. allocated(IPneighborhood)) &
@ -489,6 +497,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
allocate(dst%tau_pass(prm%sum_N_sl,Nmembers),source=0.0_pReal) allocate(dst%tau_pass(prm%sum_N_sl,Nmembers),source=0.0_pReal)
allocate(dst%tau_back(prm%sum_N_sl,Nmembers),source=0.0_pReal) allocate(dst%tau_back(prm%sum_N_sl,Nmembers),source=0.0_pReal)
allocate(dst%compatibility(2,maxval(param%sum_N_sl),maxval(param%sum_N_sl),nIPneighbors,Nmembers),source=0.0_pReal)
end associate end associate
if (Nmembers > 0) call stateInit(ini,ph,Nmembers) if (Nmembers > 0) call stateInit(ini,ph,Nmembers)
@ -543,13 +552,11 @@ end function plastic_nonlocal_init
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
!> @brief calculates quantities characterizing the microstructure !> @brief calculates quantities characterizing the microstructure
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module subroutine nonlocal_dependentState(ph, en, ip, el) module subroutine nonlocal_dependentState(ph, en)
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en, & en
ip, &
el
integer :: & integer :: &
no, & !< neighbor offset no, & !< neighbor offset
@ -650,12 +657,12 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
nRealNeighbors = 0.0_pReal nRealNeighbors = 0.0_pReal
neighbor_rhoTotal = 0.0_pReal neighbor_rhoTotal = 0.0_pReal
do n = 1,nIPneighbors do n = 1,nIPneighbors
neighbor_el = IPneighborhood(1,n,ip,el) neighbor_el = geom(ph)%IPneighborhood(1,n,en)
neighbor_ip = IPneighborhood(2,n,ip,el) neighbor_ip = geom(ph)%IPneighborhood(2,n,en)
no = material_phasememberAt(1,neighbor_ip,neighbor_el)
if (neighbor_el > 0 .and. neighbor_ip > 0) then
if (material_phaseAt(1,neighbor_el) == ph) then
if (neighbor_el > 0 .and. neighbor_ip > 0) then
if (material_phaseID(1,(neighbor_el-1)*discretization_nIPs + neighbor_ip) == ph) then
no = material_phaseEntry(1,(neighbor_el-1)*discretization_nIPs + neighbor_ip)
nRealNeighbors = nRealNeighbors + 1.0_pReal nRealNeighbors = nRealNeighbors + 1.0_pReal
rho_neighbor0 = getRho0(ph,no) rho_neighbor0 = getRho0(ph,no)
@ -665,11 +672,11 @@ module subroutine nonlocal_dependentState(ph, en, ip, el)
neighbor_rhoTotal(1,:,n) = sum(abs(rho_neighbor0(:,edg)),2) neighbor_rhoTotal(1,:,n) = sum(abs(rho_neighbor0(:,edg)),2)
neighbor_rhoTotal(2,:,n) = sum(abs(rho_neighbor0(:,scr)),2) neighbor_rhoTotal(2,:,n) = sum(abs(rho_neighbor0(:,scr)),2)
connection_latticeConf(1:3,n) = matmul(invFe, discretization_IPcoords(1:3,neighbor_el+neighbor_ip-1) & connection_latticeConf(1:3,n) = matmul(invFe, geom(ph)%IPcoordinates(1:3,no) &
- discretization_IPcoords(1:3,el+neighbor_ip-1)) - geom(ph)%IPcoordinates(1:3,en))
normal_latticeConf = matmul(transpose(invFp), IPareaNormal(1:3,n,ip,el)) normal_latticeConf = matmul(transpose(invFp), geom(ph)%IPareaNormal(1:3,n,en))
if (math_inner(normal_latticeConf,connection_latticeConf(1:3,n)) < 0.0_pReal) & ! neighboring connection points in opposite direction to face normal: must be periodic image if (math_inner(normal_latticeConf,connection_latticeConf(1:3,n)) < 0.0_pReal) & ! neighboring connection points in opposite direction to face normal: must be periodic image
connection_latticeConf(1:3,n) = normal_latticeConf * IPvolume(ip,el)/IParea(n,ip,el) ! instead take the surface normal scaled with the diameter of the cell connection_latticeConf(1:3,n) = normal_latticeConf * geom(ph)%V_0(en)/geom(ph)%IParea(n,en) ! instead take the surface normal scaled with the diameter of the cell
else else
! local neighbor or different lattice structure or different constitution instance -> use central values instead ! local neighbor or different lattice structure or different constitution instance -> use central values instead
connection_latticeConf(1:3,n) = 0.0_pReal connection_latticeConf(1:3,n) = 0.0_pReal
@ -939,7 +946,7 @@ end subroutine plastic_nonlocal_deltaState
!> @brief calculates the rate of change of microstructure !> @brief calculates the rate of change of microstructure
!--------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------
module subroutine nonlocal_dotState(Mp,timestep, & module subroutine nonlocal_dotState(Mp,timestep, &
ph,en,ip,el) ph,en)
real(pReal), dimension(3,3), intent(in) :: & real(pReal), dimension(3,3), intent(in) :: &
Mp !< MandelStress Mp !< MandelStress
@ -947,9 +954,7 @@ module subroutine nonlocal_dotState(Mp,timestep, &
timestep !< substepped crystallite time increment timestep !< substepped crystallite time increment
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en, & en
ip, & !< current integration point
el !< current element number
integer :: & integer :: &
c, & !< character of dislocation c, & !< character of dislocation
@ -1099,7 +1104,7 @@ module subroutine nonlocal_dotState(Mp,timestep, &
- rhoDip(s,1) / timestep - rhoDotAthermalAnnihilation(s,9) & - rhoDip(s,1) / timestep - rhoDotAthermalAnnihilation(s,9) &
- rhoDotSingle2DipoleGlide(s,9)) ! make sure that we do not annihilate more dipoles than we have - rhoDotSingle2DipoleGlide(s,9)) ! make sure that we do not annihilate more dipoles than we have
rhoDot = rhoDotFlux(timestep, ph,en,ip,el) & rhoDot = rhoDotFlux(timestep, ph,en) &
+ rhoDotMultiplication & + rhoDotMultiplication &
+ rhoDotSingle2DipoleGlide & + rhoDotSingle2DipoleGlide &
+ rhoDotAthermalAnnihilation & + rhoDotAthermalAnnihilation &
@ -1110,7 +1115,7 @@ module subroutine nonlocal_dotState(Mp,timestep, &
.or. any(rho(:,dip) + rhoDot(:,9:10) * timestep < -prm%atol_rho)) then .or. any(rho(:,dip) + rhoDot(:,9:10) * timestep < -prm%atol_rho)) then
#ifdef DEBUG #ifdef DEBUG
if (debugConstitutive%extensive) then if (debugConstitutive%extensive) then
print'(a,i5,a,i2)', '<< CONST >> evolution rate leads to negative density at el ',el,' ip ',ip print'(a,i5,a,i2)', '<< CONST >> evolution rate leads to negative density at ph ',ph,' en ',en
print'(a)', '<< CONST >> enforcing cutback !!!' print'(a)', '<< CONST >> enforcing cutback !!!'
end if end if
#endif #endif
@ -1129,20 +1134,17 @@ end subroutine nonlocal_dotState
!> @brief calculates the rate of change of microstructure !> @brief calculates the rate of change of microstructure
!--------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------
#if __INTEL_COMPILER >= 2020 #if __INTEL_COMPILER >= 2020
non_recursive function rhoDotFlux(timestep,ph,en,ip,el) non_recursive function rhoDotFlux(timestep,ph,en)
#else #else
function rhoDotFlux(timestep,ph,en,ip,el) function rhoDotFlux(timestep,ph,en)
#endif #endif
real(pReal), intent(in) :: & real(pReal), intent(in) :: &
timestep !< substepped crystallite time increment timestep !< substepped crystallite time increment
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
en, & en
ip, & !< current integration point
el !< current element number
integer :: & integer :: &
neighbor_ph, & !< phase of my neighbor's plasticity
ns, & !< short notation for the total number of active slip systems ns, & !< short notation for the total number of active slip systems
c, & !< character of dislocation c, & !< character of dislocation
n, & !< index of my current neighbor n, & !< index of my current neighbor
@ -1215,14 +1217,14 @@ function rhoDotFlux(timestep,ph,en,ip,el)
!*** check CFL (Courant-Friedrichs-Lewy) condition for flux !*** check CFL (Courant-Friedrichs-Lewy) condition for flux
if (any( abs(dot_gamma) > 0.0_pReal & ! any active slip system ... if (any( abs(dot_gamma) > 0.0_pReal & ! any active slip system ...
.and. prm%C_CFL * abs(v0) * timestep & .and. prm%C_CFL * abs(v0) * timestep &
> IPvolume(ip,el) / maxval(IParea(:,ip,el)))) then ! ...with velocity above critical value (we use the reference volume and area for simplicity here) > geom(ph)%V_0(en)/ maxval(geom(ph)%IParea(:,en)))) then ! ...with velocity above critical value (we use the reference volume and area for simplicity here)
#ifdef DEBUG #ifdef DEBUG
if (debugConstitutive%extensive) then if (debugConstitutive%extensive) then
print'(a,i5,a,i2)', '<< CONST >> CFL condition not fullfilled at el ',el,' ip ',ip print'(a,i5,a,i2)', '<< CONST >> CFL condition not fullfilled at ph ',ph,' en ',en
print'(a,e10.3,a,e10.3)', '<< CONST >> velocity is at ', & print'(a,e10.3,a,e10.3)', '<< CONST >> velocity is at ', &
maxval(abs(v0), abs(dot_gamma) > 0.0_pReal & maxval(abs(v0), abs(dot_gamma) > 0.0_pReal &
.and. prm%C_CFL * abs(v0) * timestep & .and. prm%C_CFL * abs(v0) * timestep &
> IPvolume(ip,el) / maxval(IParea(:,ip,el))), & > geom(ph)%V_0(en) / maxval(geom(ph)%IParea(:,en))), &
' at a timestep of ',timestep ' at a timestep of ',timestep
print*, '<< CONST >> enforcing cutback !!!' print*, '<< CONST >> enforcing cutback !!!'
end if end if
@ -1245,19 +1247,18 @@ function rhoDotFlux(timestep,ph,en,ip,el)
neighbors: do n = 1,nIPneighbors neighbors: do n = 1,nIPneighbors
neighbor_el = IPneighborhood(1,n,ip,el) neighbor_el = geom(ph)%IPneighborhood(1,n,en)
neighbor_ip = IPneighborhood(2,n,ip,el) neighbor_ip = geom(ph)%IPneighborhood(2,n,en)
neighbor_n = IPneighborhood(3,n,ip,el) neighbor_n = geom(ph)%IPneighborhood(3,n,en)
np = material_phaseAt(1,neighbor_el) np = material_phaseID(1,(neighbor_el-1)*discretization_nIPs + neighbor_ip)
no = material_phasememberAt(1,neighbor_ip,neighbor_el) no = material_phaseEntry(1,(neighbor_el-1)*discretization_nIPs + neighbor_ip)
opposite_neighbor = n + mod(n,2) - mod(n+1,2) opposite_neighbor = n + mod(n,2) - mod(n+1,2)
opposite_el = IPneighborhood(1,opposite_neighbor,ip,el) opposite_el = geom(ph)%IPneighborhood(1,opposite_neighbor,en)
opposite_ip = IPneighborhood(2,opposite_neighbor,ip,el) opposite_ip = geom(ph)%IPneighborhood(2,opposite_neighbor,en)
opposite_n = IPneighborhood(3,opposite_neighbor,ip,el) opposite_n = geom(ph)%IPneighborhood(3,opposite_neighbor,en)
if (neighbor_n > 0) then ! if neighbor exists, average deformation gradient if (neighbor_n > 0) then ! if neighbor exists, average deformation gradient
neighbor_ph = material_phaseAt(1,neighbor_el)
neighbor_F = phase_mechanical_F(np)%data(1:3,1:3,no) neighbor_F = phase_mechanical_F(np)%data(1:3,1:3,no)
neighbor_Fe = matmul(neighbor_F, math_inv33(phase_mechanical_Fp(np)%data(1:3,1:3,no))) neighbor_Fe = matmul(neighbor_F, math_inv33(phase_mechanical_Fp(np)%data(1:3,1:3,no)))
Favg = 0.5_pReal * (my_F + neighbor_F) Favg = 0.5_pReal * (my_F + neighbor_F)
@ -1276,12 +1277,12 @@ function rhoDotFlux(timestep,ph,en,ip,el)
!* The entering flux from my neighbor will be distributed on my slip systems according to the !* The entering flux from my neighbor will be distributed on my slip systems according to the
!* compatibility !* compatibility
if (neighbor_n > 0) then if (neighbor_n > 0) then
if (phase_plasticity(material_phaseAt(1,neighbor_el)) == PLASTIC_NONLOCAL_ID .and. & if (phase_plasticity(np) == PLASTIC_NONLOCAL_ID .and. &
any(compatibility(:,:,:,n,ip,el) > 0.0_pReal)) then any(dependentState(ph)%compatibility(:,:,:,n,en) > 0.0_pReal)) then
forall (s = 1:ns, t = 1:4) forall (s = 1:ns, t = 1:4)
neighbor_v0(s,t) = plasticState(np)%state0(iV (s,t,neighbor_ph),no) neighbor_v0(s,t) = plasticState(np)%state0(iV (s,t,np),no)
neighbor_rhoSgl0(s,t) = max(plasticState(np)%state0(iRhoU(s,t,neighbor_ph),no),0.0_pReal) neighbor_rhoSgl0(s,t) = max(plasticState(np)%state0(iRhoU(s,t,np),no),0.0_pReal)
endforall endforall
where (neighbor_rhoSgl0 * IPvolume(neighbor_ip,neighbor_el) ** 0.667_pReal < prm%rho_min & where (neighbor_rhoSgl0 * IPvolume(neighbor_ip,neighbor_el) ** 0.667_pReal < prm%rho_min &
@ -1301,12 +1302,12 @@ function rhoDotFlux(timestep,ph,en,ip,el)
.and. v0(s,t) * neighbor_v0(s,t) >= 0.0_pReal ) then ! ... only if no sign change in flux density .and. v0(s,t) * neighbor_v0(s,t) >= 0.0_pReal ) then ! ... only if no sign change in flux density
lineLength = neighbor_rhoSgl0(s,t) * neighbor_v0(s,t) & lineLength = neighbor_rhoSgl0(s,t) * neighbor_v0(s,t) &
* math_inner(m(1:3,s,t), normal_neighbor2me) * area ! positive line length that wants to enter through this interface * math_inner(m(1:3,s,t), normal_neighbor2me) * area ! positive line length that wants to enter through this interface
where (compatibility(c,:,s,n,ip,el) > 0.0_pReal) & where (dependentState(ph)%compatibility(c,:,s,n,en) > 0.0_pReal) &
rhoDotFlux(:,t) = rhoDotFlux(1:ns,t) & rhoDotFlux(:,t) = rhoDotFlux(1:ns,t) &
+ lineLength/IPvolume(ip,el)*compatibility(c,:,s,n,ip,el)**2 ! transferring to equally signed mobile dislocation type + lineLength/geom(ph)%V_0(en)*dependentState(ph)%compatibility(c,:,s,n,en)**2 ! transferring to equally signed mobile dislocation type
where (compatibility(c,:,s,n,ip,el) < 0.0_pReal) & where (dependentState(ph)%compatibility(c,:,s,n,en) < 0.0_pReal) &
rhoDotFlux(:,topp) = rhoDotFlux(:,topp) & rhoDotFlux(:,topp) = rhoDotFlux(:,topp) &
+ lineLength/IPvolume(ip,el)*compatibility(c,:,s,n,ip,el)**2 ! transferring to opposite signed mobile dislocation type + lineLength/geom(ph)%V_0(en)*dependentState(ph)%compatibility(c,:,s,n,en)**2 ! transferring to opposite signed mobile dislocation type
end if end if
end do end do
@ -1322,28 +1323,28 @@ function rhoDotFlux(timestep,ph,en,ip,el)
!* In case of reduced transmissivity, part of the leaving flux is stored as dead dislocation density. !* In case of reduced transmissivity, part of the leaving flux is stored as dead dislocation density.
!* That means for an interface of zero transmissivity the leaving flux is fully converted to dead dislocations. !* That means for an interface of zero transmissivity the leaving flux is fully converted to dead dislocations.
if (opposite_n > 0) then if (opposite_n > 0) then
if (phase_plasticity(material_phaseAt(1,opposite_el)) == PLASTIC_NONLOCAL_ID) then if (phase_plasticity(np) == PLASTIC_NONLOCAL_ID) then
normal_me2neighbor_defConf = math_det33(Favg) & normal_me2neighbor_defConf = math_det33(Favg) &
* matmul(math_inv33(transpose(Favg)),IPareaNormal(1:3,n,ip,el)) ! normal of the interface in (average) deformed configuration (pointing en => neighbor) * matmul(math_inv33(transpose(Favg)),geom(ph)%IPareaNormal(1:3,n,en)) ! normal of the interface in (average) deformed configuration (pointing en => neighbor)
normal_me2neighbor = matmul(transpose(my_Fe), normal_me2neighbor_defConf) & normal_me2neighbor = matmul(transpose(my_Fe), normal_me2neighbor_defConf) &
/ math_det33(my_Fe) ! interface normal in my lattice configuration / math_det33(my_Fe) ! interface normal in my lattice configuration
area = IParea(n,ip,el) * norm2(normal_me2neighbor) area = geom(ph)%IParea(n,en) * norm2(normal_me2neighbor)
normal_me2neighbor = normal_me2neighbor / norm2(normal_me2neighbor) ! normalize the surface normal to unit length normal_me2neighbor = normal_me2neighbor / norm2(normal_me2neighbor) ! normalize the surface normal to unit length
do s = 1,ns do s = 1,ns
do t = 1,4 do t = 1,4
c = (t + 1) / 2 c = (t + 1) / 2
if (v0(s,t) * math_inner(m(1:3,s,t), normal_me2neighbor) > 0.0_pReal ) then ! flux from en to my neighbor == leaving flux for en (might also be a pure flux from my mobile density to dead density if interface not at all transmissive) if (v0(s,t) * math_inner(m(1:3,s,t), normal_me2neighbor) > 0.0_pReal ) then ! flux from en to my neighbor == leaving flux for en (might also be a pure flux from my mobile density to dead density if interface not at all transmissive)
if (v0(s,t) * neighbor_v0(s,t) >= 0.0_pReal) then ! no sign change in flux density if (v0(s,t) * neighbor_v0(s,t) >= 0.0_pReal) then ! no sign change in flux density
transmissivity = sum(compatibility(c,:,s,n,ip,el)**2) ! overall transmissivity from this slip system to my neighbor transmissivity = sum(dependentState(ph)%compatibility(c,:,s,n,en)**2) ! overall transmissivity from this slip system to my neighbor
else ! sign change in flux density means sign change in stress which does not allow for dislocations to arive at the neighbor else ! sign change in flux density means sign change in stress which does not allow for dislocations to arive at the neighbor
transmissivity = 0.0_pReal transmissivity = 0.0_pReal
end if end if
lineLength = my_rhoSgl0(s,t) * v0(s,t) & lineLength = my_rhoSgl0(s,t) * v0(s,t) &
* math_inner(m(1:3,s,t), normal_me2neighbor) * area ! positive line length of mobiles that wants to leave through this interface * math_inner(m(1:3,s,t), normal_me2neighbor) * area ! positive line length of mobiles that wants to leave through this interface
rhoDotFlux(s,t) = rhoDotFlux(s,t) - lineLength / IPvolume(ip,el) ! subtract dislocation flux from current type rhoDotFlux(s,t) = rhoDotFlux(s,t) - lineLength / geom(ph)%V_0(en) ! subtract dislocation flux from current type
rhoDotFlux(s,t+4) = rhoDotFlux(s,t+4) & rhoDotFlux(s,t+4) = rhoDotFlux(s,t+4) &
+ lineLength / IPvolume(ip,el) * (1.0_pReal - transmissivity) & + lineLength / geom(ph)%V_0(en) * (1.0_pReal - transmissivity) &
* sign(1.0_pReal, v0(s,t)) ! dislocation flux that is not able to leave through interface (because of low transmissivity) will remain as immobile single density at the material point * sign(1.0_pReal, v0(s,t)) ! dislocation flux that is not able to leave through interface (because of low transmissivity) will remain as immobile single density at the material point
end if end if
end do end do
@ -1364,14 +1365,14 @@ end function rhoDotFlux
! plane normals and signed cosine of the angle between the slip directions. Only the largest values ! plane normals and signed cosine of the angle between the slip directions. Only the largest values
! that sum up to a total of 1 are considered, all others are set to zero. ! that sum up to a total of 1 are considered, all others are set to zero.
!-------------------------------------------------------------------------------------------------- !--------------------------------------------------------------------------------------------------
module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e) module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,ip,el)
type(tRotationContainer), dimension(:), intent(in) :: & type(tRotationContainer), dimension(:), intent(in) :: &
orientation ! crystal orientation orientation ! crystal orientation
integer, intent(in) :: & integer, intent(in) :: &
ph, & ph, &
i, & ip, &
e el
integer :: & integer :: &
n, & ! neighbor index n, & ! neighbor index
@ -1397,16 +1398,16 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
associate(prm => param(ph)) associate(prm => param(ph))
ns = prm%sum_N_sl ns = prm%sum_N_sl
en = material_phaseMemberAt(1,i,e) en = material_phaseEntry(1,(el-1)*discretization_nIPs + ip)
!*** start out fully compatible !*** start out fully compatible
my_compatibility = 0.0_pReal my_compatibility = 0.0_pReal
forall(s1 = 1:ns) my_compatibility(:,s1,s1,:) = 1.0_pReal forall(s1 = 1:ns) my_compatibility(:,s1,s1,:) = 1.0_pReal
neighbors: do n = 1,nIPneighbors neighbors: do n = 1,nIPneighbors
neighbor_e = IPneighborhood(1,n,i,e) neighbor_e = IPneighborhood(1,n,ip,el)
neighbor_i = IPneighborhood(2,n,i,e) neighbor_i = IPneighborhood(2,n,ip,el)
neighbor_me = material_phaseMemberAt(1,neighbor_i,neighbor_e) neighbor_me = material_phaseEntry(1,(neighbor_e-1)*discretization_nIPs + neighbor_i)
neighbor_phase = material_phaseAt(1,neighbor_e) neighbor_phase = material_phaseID(1,(neighbor_e-1)*discretization_nIPs + neighbor_i)
if (neighbor_e <= 0 .or. neighbor_i <= 0) then if (neighbor_e <= 0 .or. neighbor_i <= 0) then
!* FREE SURFACE !* FREE SURFACE
@ -1465,7 +1466,7 @@ module subroutine plastic_nonlocal_updateCompatibility(orientation,ph,i,e)
end do neighbors end do neighbors
compatibility(:,:,:,:,i,e) = my_compatibility dependentState(ph)%compatibility(:,:,:,:,material_phaseEntry(1,(el-1)*discretization_nIPs + ip)) = my_compatibility
end associate end associate
@ -1756,14 +1757,29 @@ subroutine storeGeometry(ph)
integer, intent(in) :: ph integer, intent(in) :: ph
integer :: ce, co integer :: ce, co, nCell
real(pReal), dimension(:), allocatable :: V real(pReal), dimension(:), allocatable :: V
integer, dimension(:,:,:), allocatable :: neighborhood
real(pReal), dimension(:,:), allocatable :: area, coords
real(pReal), dimension(:,:,:), allocatable :: areaNormal
nCell = product(shape(IPvolume))
V = reshape(IPvolume,[nCell])
neighborhood = reshape(IPneighborhood,[3,nIPneighbors,nCell])
area = reshape(IParea,[nIPneighbors,nCell])
areaNormal = reshape(IPareaNormal,[3,nIPneighbors,nCell])
coords = reshape(discretization_IPcoords,[3,nCell])
V = reshape(IPvolume,[product(shape(IPvolume))])
do ce = 1, size(material_homogenizationEntry,1) do ce = 1, size(material_homogenizationEntry,1)
do co = 1, homogenization_maxNconstituents do co = 1, homogenization_maxNconstituents
if (material_phaseID(co,ce) == ph) geom(ph)%V_0(material_phaseEntry(co,ce)) = V(ce) if (material_phaseID(co,ce) == ph) then
geom(ph)%V_0(material_phaseEntry(co,ce)) = V(ce)
geom(ph)%IPneighborhood(:,:,material_phaseEntry(co,ce)) = neighborhood(:,:,ce)
geom(ph)%IParea(:,material_phaseEntry(co,ce)) = area(:,ce)
geom(ph)%IPareaNormal(:,:,material_phaseEntry(co,ce)) = areaNormal(:,:,ce)
geom(ph)%IPcoordinates(:,material_phaseEntry(co,ce)) = coords(:,ce)
end if
end do end do
end do end do

View File

@ -96,17 +96,24 @@ module subroutine thermal_init(phases)
do ph = 1, phases%length do ph = 1, phases%length
Nmembers = count(material_phaseID == ph) Nmembers = count(material_phaseID == ph)
allocate(current(ph)%T(Nmembers),source=300.0_pReal) allocate(current(ph)%T(Nmembers),source=T_ROOM)
allocate(current(ph)%dot_T(Nmembers),source=0.0_pReal) allocate(current(ph)%dot_T(Nmembers),source=0.0_pReal)
phase => phases%get(ph) phase => phases%get(ph)
thermal => phase%get('thermal',defaultVal=emptyDict) thermal => phase%get('thermal',defaultVal=emptyDict)
param(ph)%C_p = thermal%get_asFloat('C_p',defaultVal=0.0_pReal) ! ToDo: make mandatory?
param(ph)%K(1,1) = thermal%get_asFloat('K_11',defaultVal=0.0_pReal) ! ToDo: make mandatory? ! ToDo: temperature dependency of K and C_p
param(ph)%K(3,3) = thermal%get_asFloat('K_33',defaultVal=0.0_pReal) ! ToDo: depends on symmtery if (thermal%length > 0) then
param(ph)%C_p = thermal%get_asFloat('C_p')
param(ph)%K(1,1) = thermal%get_asFloat('K_11')
if (any(phase_lattice(ph) == ['hP','tI'])) param(ph)%K(3,3) = thermal%get_asFloat('K_33')
param(ph)%K = lattice_symmetrize_33(param(ph)%K,phase_lattice(ph)) param(ph)%K = lattice_symmetrize_33(param(ph)%K,phase_lattice(ph))
sources => thermal%get('source',defaultVal=emptyList) sources => thermal%get('source',defaultVal=emptyList)
thermal_Nsources(ph) = sources%length thermal_Nsources(ph) = sources%length
else
thermal_Nsources(ph) = 0
end if
allocate(thermalstate(ph)%p(thermal_Nsources(ph))) allocate(thermalstate(ph)%p(thermal_Nsources(ph)))
enddo enddo