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diff test-data/averages.dat @ 0:16ef6bc73b17 draft

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planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/pm_nq commit 4f06b404d8b7fb83995f3052faa7e2ec7811f507
author muon-spectroscopy-computational-project
date Fri, 03 Feb 2023 15:39:49 +0000
parents
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/averages.dat	Fri Feb 03 15:39:49 2023 +0000
@@ -0,0 +1,208 @@
+
+Quantum average of hyperfine tensor calculated on Si.cell.
+Scheme details:
+
+Monte Carlo Normal Displacements Scheme
+Displaces all atoms along chosen phonon modes, randomly,
+with amplitude determined by the desired temperature. Since they already
+follow a normal distribution, all points have equal weight.
+
+-------------------------
+
+Modes: 
+[ 0  1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20]
+
+Phonon frequencies: 
+157.62262900000002	157.62262900000002	157.62262900000002	157.62262900000002	157.62262900000002	157.62262900000002	401.5665540000001	401.5665540000001	401.5665540000001	401.5665540000001	401.5665540000001	401.5665540000001	439.03447400000016	439.03447400000016	439.03447400000016	439.03447400000016	439.03447400000016	439.03447400000016	506.1298540000001	506.1298540000001	506.1298540000001 cm^-1
+
+Displacement vectors: 
+[[-0.18229727 -0.32638893 -0.03078031]
+ [-0.04387154 -0.13106176  0.30297259]
+ [ 0.17538467  0.32638893  0.06477811]
+ [ 0.04387154  0.22662018  0.29605998]
+ [ 0.18229727 -0.27264365 -0.06477811]
+ [-0.00987374 -0.22662018 -0.30297259]
+ [ 0.00987374  0.13106176 -0.29605998]
+ [-0.17538467  0.27264365  0.03078031]]
+[[-0.132492    0.28531992  0.00298115]
+ [ 0.40410302 -0.13733182  0.11692443]
+ [-0.05332301 -0.28531992 -0.1925135 ]
+ [-0.40410302 -0.05816283 -0.06889057]
+ [ 0.132492   -0.33335378  0.1925135 ]
+ [ 0.21457067  0.05816283 -0.11692443]
+ [-0.21457067  0.13733182  0.06889057]
+ [ 0.05332301  0.33335378 -0.00298115]]
+[[-0.33097495  0.08266987 -0.00479528]
+ [-0.00972614 -0.34951037 -0.11572671]
+ [ 0.23684209 -0.08266987 -0.13599899]
+ [ 0.00972614  0.21830667 -0.20985956]
+ [ 0.33097495  0.24291641  0.13599899]
+ [-0.15052041 -0.21830667  0.11572671]
+ [ 0.15052041  0.34951037  0.20985956]
+ [-0.23684209 -0.24291641  0.00479528]]
+[[ 2.35321224e-01 -1.29339370e-01 -2.05924437e-02]
+ [ 1.42989780e-01 -1.42794304e-01 -1.26378822e-01]
+ [ 1.46536031e-01  1.29339370e-01 -3.94966245e-01]
+ [-1.42989780e-01 -2.31579497e-01  2.55478433e-01]
+ [-2.35321224e-01  2.39759077e-04  3.94966245e-01]
+ [-2.72568909e-01  2.31579497e-01  1.26378822e-01]
+ [ 2.72568909e-01  1.42794304e-01 -2.55478433e-01]
+ [-1.46536031e-01 -2.39759077e-04  2.05924437e-02]]
+[[ 0.185176    0.19514295 -0.01517808]
+ [ 0.04914652  0.00698314 -0.33936736]
+ [ 0.37132414 -0.19514295  0.18493635]
+ [-0.04914652  0.19313129  0.21713278]
+ [-0.185176   -0.07290837 -0.18493635]
+ [ 0.2189048  -0.19313129  0.33936736]
+ [-0.2189048  -0.00698314 -0.21713278]
+ [-0.37132414  0.07290837  0.01517808]]
+[[-0.0017119   0.02047105 -0.49836359]
+ [ 0.24863625  0.26714473 -0.00134176]
+ [-0.03079399 -0.02047105  0.00684378]
+ [-0.24863625  0.23806264 -0.03384765]
+ [ 0.0017119   0.01471836 -0.00684378]
+ [-0.24288356 -0.23806264  0.00134176]
+ [ 0.24288356 -0.26714473  0.03384765]
+ [ 0.03079399 -0.01471836  0.49836359]]
+[[-0.07146985 -0.20018573 -0.0925623 ]
+ [ 0.1523907   0.38931326  0.14649988]
+ [ 0.07146985 -0.20018573  0.0925623 ]
+ [ 0.1523907  -0.38931326 -0.14649988]
+ [-0.07146985  0.20018573  0.0925623 ]
+ [-0.1523907  -0.38931326  0.14649988]
+ [-0.1523907   0.38931326 -0.14649988]
+ [ 0.07146985  0.20018573 -0.0925623 ]]
+[[-3.46498593e-01 -1.97382238e-01 -2.45913000e-06]
+ [ 1.97227688e-01 -2.03269327e-01 -1.03739079e-01]
+ [ 3.46498593e-01 -1.97382238e-01  2.45913000e-06]
+ [ 1.97227688e-01  2.03269327e-01  1.03739079e-01]
+ [-3.46498593e-01  1.97382238e-01  2.45913000e-06]
+ [-1.97227688e-01  2.03269327e-01 -1.03739079e-01]
+ [-1.97227688e-01 -2.03269327e-01  1.03739079e-01]
+ [ 3.46498593e-01  1.97382238e-01 -2.45913000e-06]]
+[[-0.0055743  -0.23929332 -0.00121731]
+ [-0.29880574  0.10675833 -0.30335449]
+ [ 0.0055743  -0.23929332  0.00121731]
+ [-0.29880574 -0.10675833  0.30335449]
+ [-0.0055743   0.23929332  0.00121731]
+ [ 0.29880574 -0.10675833 -0.30335449]
+ [ 0.29880574  0.10675833  0.30335449]
+ [ 0.0055743   0.23929332 -0.00121731]]
+[[ 0.01343942  0.03803883 -0.49135563]
+ [-0.02827029 -0.07379457 -0.02640502]
+ [-0.01343942  0.03803883  0.49135563]
+ [-0.02827029  0.07379457  0.02640502]
+ [ 0.01343942 -0.03803883  0.49135563]
+ [ 0.02827029  0.07379457 -0.02640502]
+ [ 0.02827029 -0.07379457  0.02640502]
+ [-0.01343942 -0.03803883 -0.49135563]]
+[[-3.52047334e-01  2.21508059e-01  1.00618715e-04]
+ [-2.36572906e-01  1.03783320e-01  1.01287349e-01]
+ [ 3.52047334e-01  2.21508059e-01 -1.00618715e-04]
+ [-2.36572906e-01 -1.03783320e-01 -1.01287349e-01]
+ [-3.52047334e-01 -2.21508059e-01 -1.00618715e-04]
+ [ 2.36572906e-01 -1.03783320e-01  1.01287349e-01]
+ [ 2.36572906e-01  1.03783320e-01 -1.01287349e-01]
+ [ 3.52047334e-01 -2.21508059e-01  1.00618715e-04]]
+[[-0.0261107   0.25137991 -0.00060915]
+ [ 0.20451772  0.17176383 -0.33881513]
+ [ 0.0261107   0.25137991  0.00060915]
+ [ 0.20451772 -0.17176383  0.33881513]
+ [-0.0261107  -0.25137991  0.00060915]
+ [-0.20451772 -0.17176383 -0.33881513]
+ [-0.20451772  0.17176383  0.33881513]
+ [ 0.0261107  -0.25137991 -0.00060915]]
+[[-0.20877514 -0.06073028 -0.00067728]
+ [-0.08484701  0.40444535  0.05077021]
+ [ 0.24453015  0.06073028 -0.35626269]
+ [ 0.08484701 -0.04885994  0.0150152 ]
+ [ 0.20877514  0.12651568  0.35626269]
+ [ 0.27209297  0.04885994 -0.05077021]
+ [-0.27209297 -0.40444535 -0.0150152 ]
+ [-0.24453015 -0.12651568  0.00067728]]
+[[ 0.02582717 -0.21810839  0.01506382]
+ [ 0.14853047 -0.11164341 -0.17045798]
+ [-0.3638025   0.21810839 -0.15127903]
+ [-0.14853047  0.27798626  0.16751735]
+ [-0.02582717  0.21516776  0.15127903]
+ [ 0.28474568 -0.27798626  0.17045798]
+ [-0.28474568  0.11164341 -0.16751735]
+ [ 0.3638025  -0.21516776 -0.01506382]]
+[[-0.00109607  0.03443808 -0.4970452 ]
+ [-0.2482422  -0.25533597  0.02680904]
+ [-0.01765348 -0.03443808 -0.00293067]
+ [ 0.2482422  -0.23877856  0.04555859]
+ [ 0.00109607  0.03792955  0.00293067]
+ [ 0.25173367  0.23877856 -0.02680904]
+ [-0.25173367  0.25533597 -0.04555859]
+ [ 0.01765348 -0.03792955  0.4970452 ]]
+[[-0.06406352  0.38912896  0.05189958]
+ [-0.0095511   0.00897821  0.27259296]
+ [-0.07286359 -0.38912896  0.0251431 ]
+ [ 0.0095511   0.01777827  0.40952008]
+ [ 0.06406352  0.29298409 -0.0251431 ]
+ [-0.08659377 -0.01777827 -0.27259296]
+ [ 0.08659377 -0.00897821 -0.40952008]
+ [ 0.07286359 -0.29298409 -0.05189958]]
+[[ 0.44678146  0.01854844  0.00500064]
+ [-0.01004145 -0.08702755  0.36326026]
+ [ 0.14278679 -0.01854844 -0.12493894]
+ [ 0.01004145  0.21696713 -0.22630799]
+ [-0.44678146  0.11840384  0.12493894]
+ [ 0.10989685 -0.21696713 -0.36326026]
+ [-0.10989685  0.08702755  0.22630799]
+ [-0.14278679 -0.11840384 -0.00500064]]
+[[-4.50209703e-02 -2.13984094e-01 -3.42616356e-04]
+ [ 3.98652029e-01 -3.32993871e-02  1.06690193e-01]
+ [ 1.78448684e-01  2.13984094e-01  2.89725812e-01]
+ [-3.98652029e-01 -2.56769041e-01 -2.67375201e-02]
+ [ 4.50209703e-02  2.93936768e-01 -2.89725812e-01]
+ [ 1.09268833e-01  2.56769041e-01 -1.06690193e-01]
+ [-1.09268833e-01  3.32993871e-02  2.67375201e-02]
+ [-1.78448684e-01 -2.93936768e-01  3.42616356e-04]]
+[[-0.04536938  0.34931639  0.03032617]
+ [ 0.04536938 -0.34931639 -0.03032617]
+ [-0.04536938  0.34931639  0.03032617]
+ [ 0.04536938 -0.34931639 -0.03032617]
+ [-0.04536938  0.34931639  0.03032617]
+ [ 0.04536938 -0.34931639 -0.03032617]
+ [ 0.04536938 -0.34931639 -0.03032617]
+ [-0.04536938  0.34931639  0.03032617]]
+[[ 0.19550212  0.05058642 -0.29020671]
+ [-0.19550212 -0.05058642  0.29020671]
+ [ 0.19550212  0.05058642 -0.29020671]
+ [-0.19550212 -0.05058642  0.29020671]
+ [ 0.19550212  0.05058642 -0.29020671]
+ [-0.19550212 -0.05058642  0.29020671]
+ [-0.19550212 -0.05058642  0.29020671]
+ [ 0.19550212  0.05058642 -0.29020671]]
+[[-0.29106793 -0.02047121 -0.19965066]
+ [ 0.29106793  0.02047121  0.19965066]
+ [-0.29106793 -0.02047121 -0.19965066]
+ [ 0.29106793  0.02047121  0.19965066]
+ [-0.29106793 -0.02047121 -0.19965066]
+ [ 0.29106793  0.02047121  0.19965066]
+ [ 0.29106793  0.02047121  0.19965066]
+ [-0.29106793 -0.02047121 -0.19965066]]
+
+Temperature: 
+0.0 K (displacements), 0.0 K (weights)
+
+-------------------------
+        
+
+Averaged value:
+
+[[16.9967 -1.0079  1.0534]
+ [-1.0079 20.9643  0.3008]
+ [ 1.0534  0.3008 15.061 ]]
+
+All values, by configuration:
+
+Conf: 0 (Weight = 1.0)
+[[16.9967 -1.0079  1.0534]
+ [-1.0079 20.9643  0.3008]
+ [ 1.0534  0.3008 15.061 ]]
+
+
+        
\ No newline at end of file