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javítva a build process

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class-solution
Daniel Pozsar 3 months ago
parent e742c4fd18
commit c7485c949e
8 changed files with 437 additions and 60 deletions
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15
README.md
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@ -11,3 +11,18 @@
[x] Efficient calculation of Green's functions [x] Efficient calculation of Green's functions
[] Calculation of energy and momentum resolved derivatives [] Calculation of energy and momentum resolved derivatives
[] Parallel BZ and serial energy integral [] Parallel BZ and serial energy integral
# Building wheel
https://packaging.python.org/en/latest/tutorials/packaging-projects/
Build wheel: python -m build
Push to pypi(testpypi for beginners): python3 -m twine upload --repository testpypi dist/*
Ehhez kellenek tokenek:
You will be prompted for a username and password. For the username, use __token__. For the password, use the token value, including the pypi- prefix.
Végfelhasználóknak (egyelőre testpypi): python3 -m pip install --index-url https://test.pypi.org/simple/ example-package-YOUR-USERNAME-HERE

88
all_atoms.txt
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Number of nodes in the parallel cluster: 4
k loop: 0% 0/100 [00:00<?, ?it/s] k loop: 0% 0/100 [00:00<?, ?it/s] k loop: 0% 0/100 [00:00<?, ?it/s] k loop: 0% 0/100 [00:00<?, ?it/s]Number of magnetic entities being calculated: 6
We have to calculate the Greens function for three reference direction and we are going to calculate 15 energy integrals per site.
The shape of the Hamiltonian and the Greens function is 84x84.
k loop: 1% 1/100 [00:01<01:48, 1.10s/it] k loop: 2% 2/100 [00:01<01:05, 1.51it/s] k loop: 3% 3/100 [00:01<00:53, 1.80it/s] k loop: 4% 4/100 [00:02<00:43, 2.19it/s] k loop: 5% 5/100 [00:02<00:38, 2.50it/s] k loop: 6% 6/100 [00:02<00:34, 2.74it/s] k loop: 7% 7/100 [00:03<00:32, 2.90it/s] k loop: 8% 8/100 [00:03<00:30, 3.03it/s] k loop: 9% 9/100 [00:03<00:29, 3.12it/s] k loop: 10% 10/100 [00:04<00:28, 3.13it/s] k loop: 11% 11/100 [00:04<00:28, 3.14it/s] k loop: 12% 12/100 [00:04<00:27, 3.15it/s] k loop: 13% 13/100 [00:04<00:27, 3.16it/s] k loop: 14% 14/100 [00:05<00:27, 3.17it/s] k loop: 15% 15/100 [00:05<00:26, 3.19it/s] k loop: 16% 16/100 [00:05<00:26, 3.21it/s] k loop: 17% 17/100 [00:06<00:25, 3.22it/s] k loop: 18% 18/100 [00:06<00:25, 3.21it/s] k loop: 19% 19/100 [00:06<00:25, 3.21it/s] k loop: 20% 20/100 [00:07<00:24, 3.23it/s] k loop: 21% 21/100 [00:07<00:24, 3.22it/s] k loop: 22% 22/100 [00:07<00:24, 3.21it/s] k loop: 23% 23/100 [00:08<00:24, 3.19it/s] k loop: 24% 24/100 [00:08<00:23, 3.17it/s] k loop: 25% 25/100 [00:08<00:23, 3.18it/s] k loop: 26% 26/100 [00:09<00:23, 3.16it/s] k loop: 27% 27/100 [00:09<00:24, 2.97it/s] k loop: 28% 28/100 [00:09<00:26, 2.76it/s] k loop: 29% 29/100 [00:10<00:25, 2.82it/s] k loop: 30% 30/100 [00:10<00:24, 2.90it/s] k loop: 31% 31/100 [00:10<00:23, 2.97it/s] k loop: 32% 32/100 [00:11<00:22, 3.02it/s] k loop: 33% 33/100 [00:11<00:22, 3.04it/s] k loop: 34% 34/100 [00:11<00:21, 3.05it/s] k loop: 35% 35/100 [00:12<00:21, 3.08it/s] k loop: 36% 36/100 [00:12<00:20, 3.06it/s] k loop: 37% 37/100 [00:12<00:20, 3.08it/s] k loop: 38% 38/100 [00:13<00:20, 3.04it/s] k loop: 39% 39/100 [00:13<00:20, 3.03it/s] k loop: 40% 40/100 [00:13<00:19, 3.04it/s] k loop: 41% 41/100 [00:14<00:19, 3.05it/s] k loop: 42% 42/100 [00:14<00:19, 3.01it/s] k loop: 43% 43/100 [00:14<00:18, 3.03it/s] k loop: 44% 44/100 [00:15<00:18, 3.00it/s] k loop: 45% 45/100 [00:15<00:18, 3.00it/s] k loop: 46% 46/100 [00:15<00:17, 3.00it/s] k loop: 47% 47/100 [00:16<00:17, 3.03it/s] k loop: 48% 48/100 [00:16<00:19, 2.66it/s] k loop: 49% 49/100 [00:17<00:23, 2.19it/s] k loop: 50% 50/100 [00:17<00:21, 2.36it/s] k loop: 51% 51/100 [00:17<00:19, 2.53it/s] k loop: 52% 52/100 [00:18<00:18, 2.66it/s] k loop: 53% 53/100 [00:18<00:17, 2.76it/s] k loop: 54% 54/100 [00:18<00:16, 2.83it/s] k loop: 55% 55/100 [00:19<00:15, 2.89it/s] k loop: 56% 56/100 [00:19<00:16, 2.64it/s] k loop: 57% 57/100 [00:20<00:16, 2.56it/s] k loop: 58% 58/100 [00:20<00:16, 2.48it/s] k loop: 59% 59/100 [00:20<00:15, 2.58it/s] k loop: 60% 60/100 [00:21<00:14, 2.67it/s] k loop: 61% 61/100 [00:21<00:14, 2.75it/s] k loop: 62% 62/100 [00:21<00:13, 2.79it/s] k loop: 63% 63/100 [00:22<00:13, 2.84it/s] k loop: 64% 64/100 [00:22<00:12, 2.88it/s] k loop: 65% 65/100 [00:22<00:12, 2.90it/s] k loop: 66% 66/100 [00:23<00:11, 2.93it/s] k loop: 67% 67/100 [00:23<00:11, 2.95it/s] k loop: 68% 68/100 [00:23<00:10, 2.96it/s] k loop: 69% 69/100 [00:24<00:10, 2.98it/s] k loop: 70% 70/100 [00:24<00:10, 2.95it/s] k loop: 71% 71/100 [00:24<00:09, 2.96it/s] k loop: 72% 72/100 [00:25<00:09, 2.95it/s] k loop: 73% 73/100 [00:25<00:09, 2.86it/s] k loop: 74% 74/100 [00:26<00:09, 2.72it/s] k loop: 75% 75/100 [00:26<00:09, 2.63it/s] k loop: 76% 76/100 [00:26<00:08, 2.69it/s] k loop: 77% 77/100 [00:27<00:08, 2.66it/s] k loop: 78% 78/100 [00:27<00:08, 2.51it/s] k loop: 79% 79/100 [00:27<00:08, 2.56it/s] k loop: 80% 80/100 [00:28<00:07, 2.52it/s] k loop: 81% 81/100 [00:28<00:07, 2.48it/s] k loop: 82% 82/100 [00:29<00:07, 2.47it/s] k loop: 83% 83/100 [00:29<00:08, 2.03it/s] k loop: 84% 84/100 [00:30<00:07, 2.12it/s] k loop: 85% 85/100 [00:30<00:06, 2.20it/s] k loop: 86% 86/100 [00:31<00:06, 2.28it/s] k loop: 87% 87/100 [00:31<00:05, 2.37it/s] k loop: 88% 88/100 [00:31<00:05, 2.38it/s] k loop: 89% 89/100 [00:32<00:04, 2.48it/s] k loop: 90% 90/100 [00:32<00:03, 2.59it/s] k loop: 91% 91/100 [00:33<00:03, 2.67it/s] k loop: 92% 92/100 [00:33<00:02, 2.74it/s] k loop: 93% 93/100 [00:33<00:02, 2.80it/s] k loop: 94% 94/100 [00:34<00:02, 2.82it/s] k loop: 95% 95/100 [00:34<00:01, 2.80it/s] k loop: 96% 96/100 [00:34<00:01, 2.80it/s] k loop: 97% 97/100 [00:35<00:01, 2.76it/s] k loop: 98% 98/100 [00:35<00:00, 2.75it/s] k loop: 99% 99/100 [00:35<00:00, 2.70it/s] k loop: 100% 100/100 [00:36<00:00, 2.65it/s] k loop: 100% 100/100 [00:36<00:00, 2.76it/s]
############################### GROGU OUTPUT ###################################
================================================================================
Input file:
Not yet specified.
Number of nodes in the parallel cluster: 4
================================================================================
Cell [Ang]:
[[ 3.79100000e+00 0.00000000e+00 0.00000000e+00]
[-1.89550000e+00 3.28310231e+00 0.00000000e+00]
[ 1.25954923e-15 2.18160327e-15 2.05700000e+01]]
================================================================================
DFT axis:
[0 0 1]
Quantization axis and perpendicular rotation directions:
[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]
[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]
[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]
================================================================================
number of k points: 20
k point directions: xy
================================================================================
Parameters for the contour integral:
Ebot: -30
Eset: 50
Esetp: 1000
================================================================================
Atomic informations:
Not yet specified.
================================================================================
Exchange [meV]
--------------------------------------------------------------------------------
Atom1 Atom2 [i j k] d [Ang]
--------------------------------------------------------------------------------
[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] Not yet.
Isotropic: -59.460784608983374
DMI: [-7.73155890e+00 1.05962615e+01 2.21680365e-03 -8.54205178e-04
1.44527058e-04]
Symmetric-anisotropy: [-9.33132578e-01 -1.02533215e-03 -3.10751832e-06]
[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.
Isotropic: -60.569416473077176
DMI: [-0.38257071 0.66548096 0.07063389 -6.22368411 -0.04236017]
Symmetric-anisotropy: [ 3.78638786 -6.13074804 0.00644632]
[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.
Isotropic: -60.55753389874924
DMI: [-0.36873857 0.65357935 0.07063401 6.23608252 0.03586405]
Symmetric-anisotropy: [-3.79781231 6.14756367 0.0064464 ]
[3]Fe(2) [0]Te((all)) [0 0 0] d [Ang] Not yet.
Isotropic: -2.76949147061376
DMI: [ 0.14605696 -0.12099073 -0.03502372 0.11304903 -0.01687337]
Symmetric-anisotropy: [-0.08990806 0.14499925 0.02024691]
[3]Fe(2) [1]Te((all)) [0 0 0] d [Ang] Not yet.
Isotropic: 1.0214984080075677
DMI: [-0.11625593 0.02914825 -0.00599944 0.00392845 0.0009791 ]
Symmetric-anisotropy: [-0.02139133 0.00431715 -0.01848323]
[3]Fe(2) [2]Ge((all)) [0 0 0] d [Ang] Not yet.
Isotropic: -7.942280222355135
DMI: [ 1.80242372e-01 -1.58918940e-01 -3.86257106e-05 -4.61370582e-06
-1.87136478e-02]
Symmetric-anisotropy: [-5.89003655e-02 -2.55180972e-05 1.55753104e-03]
================================================================================
Runtime information:
Total runtime: 37.528785458
--------------------------------------------------------------------------------
Initial setup: 0.13668741699999998
Hamiltonian conversion and XC field extraction: 0.781 s
Pair and site datastructure creatrions: 0.012 s
k set cration and distribution: 0.024 s
Rotating XC potential: 0.504 s
Greens function inversion: 36.015 s
Calculate energies and magnetic components: 0.056 s
k loop: 0% 0/100 [00:36<?, ?it/s]
k loop: 0% 0/100 [00:36<?, ?it/s]
k loop: 0% 0/100 [00:36<?, ?it/s]

4
pyproject.toml
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@ -16,7 +16,7 @@ kewords = [
"physics", "physics",
"grogu" "grogu"
] ]
requires-python = "==3.9" requires-python = ">=3.12"
dependencies = [ dependencies = [
"numpy", "numpy",
"scipy", "scipy",
@ -28,7 +28,7 @@ dependencies = [
classifiers = [ classifiers = [
"Development Status :: 3 - Alpha", "Development Status :: 3 - Alpha",
"Programming Language :: Python", "Programming Language :: Python",
"Programming Language :: Python :: 3.9", "Programming Language :: Python :: 3.12",
"Programming Language :: Python :: 3 :: Only", "Programming Language :: Python :: 3 :: Only",
"Topic :: Scientific/Engineering :: Physics", "Topic :: Scientific/Engineering :: Physics",
"License :: OSI Approved :: MIT License", "License :: OSI Approved :: MIT License",

6
requirements.txt
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@ -1,8 +1,8 @@
# Package dependencies # Package dependencies
argparse argparse
numpy>=1.24.4 numpy
scipy==1.10.1 scipy
sisl==0.14.3 sisl==0.14.3
netcdf4==1.6.2 netcdf4
openmpi openmpi
mpi4py mpi4py

120
simmetries.txt
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Number of nodes in the parallel cluster: 4
k loop: 0% 0/100 [00:00<?, ?it/s] k loop: 0% 0/100 [00:00<?, ?it/s] k loop: 0% 0/100 [00:00<?, ?it/s] k loop: 0% 0/100 [00:00<?, ?it/s]Number of magnetic entities being calculated: 3
We have to calculate the Greens function for three reference direction and we are going to calculate 15 energy integrals per site.
The shape of the Hamiltonian and the Greens function is 84x84.
k loop: 1% 1/100 [00:00<01:34, 1.05it/s] k loop: 2% 2/100 [00:01<00:57, 1.71it/s] k loop: 3% 3/100 [00:01<00:44, 2.17it/s] k loop: 4% 4/100 [00:01<00:38, 2.51it/s] k loop: 5% 5/100 [00:02<00:35, 2.71it/s] k loop: 6% 6/100 [00:02<00:33, 2.83it/s] k loop: 7% 7/100 [00:02<00:31, 2.92it/s] k loop: 8% 8/100 [00:03<00:30, 2.98it/s] k loop: 9% 9/100 [00:03<00:29, 3.07it/s] k loop: 10% 10/100 [00:03<00:28, 3.12it/s] k loop: 11% 11/100 [00:04<00:28, 3.17it/s] k loop: 12% 12/100 [00:04<00:27, 3.21it/s] k loop: 13% 13/100 [00:04<00:27, 3.22it/s] k loop: 14% 14/100 [00:05<00:26, 3.24it/s] k loop: 15% 15/100 [00:05<00:28, 2.99it/s] k loop: 16% 16/100 [00:05<00:32, 2.59it/s] k loop: 17% 17/100 [00:06<00:31, 2.63it/s] k loop: 18% 18/100 [00:06<00:31, 2.62it/s] k loop: 19% 19/100 [00:07<00:30, 2.67it/s] k loop: 20% 20/100 [00:07<00:29, 2.75it/s] k loop: 21% 21/100 [00:07<00:29, 2.72it/s] k loop: 22% 22/100 [00:08<00:28, 2.75it/s] k loop: 23% 23/100 [00:08<00:26, 2.86it/s] k loop: 24% 24/100 [00:08<00:26, 2.92it/s] k loop: 25% 25/100 [00:09<00:25, 2.97it/s] k loop: 26% 26/100 [00:09<00:24, 3.01it/s] k loop: 27% 27/100 [00:09<00:24, 3.04it/s] k loop: 28% 28/100 [00:10<00:23, 3.07it/s] k loop: 29% 29/100 [00:10<00:22, 3.10it/s] k loop: 30% 30/100 [00:10<00:22, 3.13it/s] k loop: 31% 31/100 [00:10<00:22, 3.12it/s] k loop: 32% 32/100 [00:11<00:21, 3.10it/s] k loop: 33% 33/100 [00:11<00:21, 3.11it/s] k loop: 34% 34/100 [00:11<00:21, 3.11it/s] k loop: 35% 35/100 [00:12<00:20, 3.12it/s] k loop: 36% 36/100 [00:12<00:20, 3.11it/s] k loop: 37% 37/100 [00:12<00:20, 3.11it/s] k loop: 38% 38/100 [00:13<00:20, 3.10it/s] k loop: 39% 39/100 [00:13<00:19, 3.11it/s] k loop: 40% 40/100 [00:13<00:19, 3.10it/s] k loop: 41% 41/100 [00:14<00:19, 3.09it/s] k loop: 42% 42/100 [00:14<00:18, 3.07it/s] k loop: 43% 43/100 [00:14<00:18, 3.06it/s] k loop: 44% 44/100 [00:15<00:21, 2.62it/s] k loop: 45% 45/100 [00:16<00:29, 1.85it/s] k loop: 46% 46/100 [00:16<00:28, 1.87it/s] k loop: 47% 47/100 [00:17<00:26, 2.04it/s] k loop: 48% 48/100 [00:17<00:24, 2.11it/s] k loop: 49% 49/100 [00:18<00:23, 2.14it/s] k loop: 50% 50/100 [00:18<00:23, 2.15it/s] k loop: 51% 51/100 [00:18<00:22, 2.17it/s] k loop: 52% 52/100 [00:19<00:20, 2.29it/s] k loop: 53% 53/100 [00:19<00:19, 2.37it/s] k loop: 54% 54/100 [00:20<00:19, 2.36it/s] k loop: 55% 55/100 [00:20<00:18, 2.42it/s] k loop: 56% 56/100 [00:20<00:17, 2.46it/s] k loop: 57% 57/100 [00:21<00:16, 2.60it/s] k loop: 58% 58/100 [00:21<00:15, 2.70it/s] k loop: 59% 59/100 [00:21<00:14, 2.77it/s] k loop: 60% 60/100 [00:22<00:14, 2.82it/s] k loop: 61% 61/100 [00:22<00:13, 2.86it/s] k loop: 62% 62/100 [00:23<00:13, 2.85it/s] k loop: 63% 63/100 [00:23<00:13, 2.83it/s] k loop: 64% 64/100 [00:23<00:12, 2.82it/s] k loop: 65% 65/100 [00:24<00:12, 2.85it/s] k loop: 66% 66/100 [00:24<00:11, 2.84it/s] k loop: 67% 67/100 [00:24<00:11, 2.85it/s] k loop: 68% 68/100 [00:25<00:11, 2.83it/s] k loop: 69% 69/100 [00:25<00:10, 2.87it/s] k loop: 70% 70/100 [00:25<00:10, 2.84it/s] k loop: 71% 71/100 [00:26<00:10, 2.69it/s] k loop: 72% 72/100 [00:26<00:10, 2.69it/s] k loop: 73% 73/100 [00:26<00:09, 2.74it/s] k loop: 74% 74/100 [00:27<00:09, 2.80it/s] k loop: 75% 75/100 [00:27<00:08, 2.83it/s] k loop: 76% 76/100 [00:27<00:08, 2.83it/s] k loop: 77% 77/100 [00:28<00:08, 2.80it/s] k loop: 78% 78/100 [00:28<00:07, 2.76it/s] k loop: 79% 79/100 [00:29<00:07, 2.79it/s] k loop: 80% 80/100 [00:29<00:07, 2.76it/s] k loop: 81% 81/100 [00:29<00:06, 2.79it/s] k loop: 82% 82/100 [00:30<00:06, 2.80it/s] k loop: 83% 83/100 [00:30<00:06, 2.68it/s] k loop: 84% 84/100 [00:30<00:05, 2.75it/s] k loop: 85% 85/100 [00:31<00:05, 2.81it/s] k loop: 86% 86/100 [00:31<00:04, 2.82it/s] k loop: 87% 87/100 [00:31<00:04, 2.78it/s] k loop: 88% 88/100 [00:32<00:04, 2.77it/s] k loop: 89% 89/100 [00:32<00:04, 2.64it/s] k loop: 90% 90/100 [00:33<00:04, 2.41it/s] k loop: 91% 91/100 [00:33<00:03, 2.45it/s] k loop: 92% 92/100 [00:34<00:03, 2.45it/s] k loop: 93% 93/100 [00:34<00:02, 2.53it/s] k loop: 94% 94/100 [00:34<00:02, 2.50it/s] k loop: 95% 95/100 [00:35<00:02, 2.46it/s] k loop: 96% 96/100 [00:35<00:01, 2.50it/s] k loop: 97% 97/100 [00:36<00:01, 2.52it/s] k loop: 98% 98/100 [00:36<00:00, 2.55it/s] k loop: 99% 99/100 [00:36<00:00, 2.59it/s] k loop: 100% 100/100 [00:37<00:00, 2.65it/s] k loop: 100% 100/100 [00:37<00:00, 2.69it/s]
############################### GROGU OUTPUT ###################################
================================================================================
Input file:
Not yet specified.
Number of nodes in the parallel cluster: 4
================================================================================
Cell [Ang]:
[[ 3.79100000e+00 0.00000000e+00 0.00000000e+00]
[-1.89550000e+00 3.28310231e+00 0.00000000e+00]
[ 1.25954923e-15 2.18160327e-15 2.05700000e+01]]
================================================================================
DFT axis:
[0 0 1]
Quantization axis and perpendicular rotation directions:
[1 0 0] --» [array([0, 1, 0]), array([0, 0, 1])]
[0 1 0] --» [array([1, 0, 0]), array([0, 0, 1])]
[0 0 1] --» [array([1, 0, 0]), array([0, 1, 0])]
================================================================================
number of k points: 20
k point directions: xy
================================================================================
Parameters for the contour integral:
Ebot: -30
Eset: 50
Esetp: 1000
================================================================================
Atomic informations:
Not yet specified.
================================================================================
Exchange [meV]
--------------------------------------------------------------------------------
Atom1 Atom2 [i j k] d [Ang]
--------------------------------------------------------------------------------
[3]Fe(2) [4]Fe(2) [0 0 0] d [Ang] Not yet.
Isotropic: -59.460784608983374
DMI: [-7.73155890e+00 1.05962615e+01 2.21680365e-03 -8.54205178e-04
1.44527058e-04]
Symmetric-anisotropy: [-9.33132578e-01 -1.02533215e-03 -3.10751832e-06]
[3]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.
Isotropic: -60.569416473077176
DMI: [-0.38257071 0.66548096 0.07063389 -6.22368411 -0.04236017]
Symmetric-anisotropy: [ 3.78638786 -6.13074804 0.00644632]
[4]Fe(2) [5]Fe(2) [0 0 0] d [Ang] Not yet.
Isotropic: -60.55753389874924
DMI: [-0.36873857 0.65357935 0.07063401 6.23608252 0.03586405]
Symmetric-anisotropy: [-3.79781231 6.14756367 0.0064464 ]
[3]Fe(2) [4]Fe(2) [-1 0 0] d [Ang] Not yet.
Isotropic: -2.8126561936571113
DMI: [-2.13036930e+00 2.12113650e+00 -1.15876881e-03 1.21597832e-03
-3.82889721e-04]
Symmetric-anisotropy: [ 6.06216550e-01 1.65863149e-04 -7.08970077e-06]
[3]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] Not yet.
Isotropic: -6.632424073374205
DMI: [-0.67789101 0.73512516 -0.03120852 7.69153574 0.03112759]
Symmetric-anisotropy: [5.94798961 7.6408739 6.50853286]
[3]Fe(2) [4]Fe(2) [1 0 0] d [Ang] Not yet.
Isotropic: -4.7207835764097394
DMI: [-2.11695855e-01 -1.88028223e+00 1.05835226e-05 -1.03316787e-03
8.36865493e-04]
Symmetric-anisotropy: [ 7.63450180e-01 -3.81117143e-04 5.86749095e-06]
[3]Fe(2) [5]Fe(2) [1 0 0] d [Ang] Not yet.
Isotropic: -6.214233340151194
DMI: [ 4.11507584e-01 -3.77553764e-03 -2.48385400e-02 -4.29528744e+00
1.08981268e-01]
Symmetric-anisotropy: [-6.15499102 -4.29890748 -6.16472834]
[3]Fe(2) [4]Fe(2) [ 0 -1 0] d [Ang] Not yet.
Isotropic: -3.4636353917354374
DMI: [ 0.1019479 2.85695253 -0.03948534 0.3670612 0.04783194]
Symmetric-anisotropy: [-1.37861735e-02 3.40298270e-01 6.43031013e-06]
[3]Fe(2) [5]Fe(2) [ 0 -1 0] d [Ang] Not yet.
Isotropic: -0.16440230179059723
DMI: [0.03598949 0.18262092 0.00868944 0.35936314 0.00610426]
Symmetric-anisotropy: [-0.34092127 0.35586356 0.00589118]
[3]Fe(2) [4]Fe(2) [0 1 0] d [Ang] Not yet.
Isotropic: -5.582632299818422
DMI: [ 2.18039489 -1.25058397 0.13106217 0.45989655 -0.05702247]
Symmetric-anisotropy: [-9.37614656e-02 4.95671083e-01 -5.31876420e-06]
[3]Fe(2) [5]Fe(2) [0 1 0] d [Ang] Not yet.
Isotropic: -0.2565503383305444
DMI: [ 0.23312087 -0.42413096 -0.02052235 0.2509258 -0.02076644]
Symmetric-anisotropy: [-0.32690519 0.27669077 -0.00562126]
[4]Fe(2) [5]Fe(2) [-1 0 0] d [Ang] Not yet.
Isotropic: -6.128256753571549
DMI: [ 0.31014172 0.23111069 -0.03120608 4.2460402 -0.09698692]
Symmetric-anisotropy: [6.19497698 4.23351577 6.50855465]
================================================================================
Runtime information:
Total runtime: 38.489369708
--------------------------------------------------------------------------------
Initial setup: 0.141595916
Hamiltonian conversion and XC field extraction: 0.812 s
Pair and site datastructure creatrions: 0.016 s
k set cration and distribution: 0.023 s
Rotating XC potential: 0.509 s
Greens function inversion: 36.922 s
Calculate energies and magnetic components: 0.065 s
k loop: 0% 0/100 [00:37<?, ?it/s]
k loop: 0% 0/100 [00:37<?, ?it/s]
k loop: 0% 0/100 [00:37<?, ?it/s]

21
src/grogu/useful.py
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@ -224,3 +224,24 @@ def calculate_exchange_tensor(pair):
J_S = -0.5 * np.array([o3[1] + o3[2], o2[1] + o2[1], o1[1] + o1[2]]) # yz, zx, xy J_S = -0.5 * np.array([o3[1] + o3[2], o2[1] + o2[1], o1[1] + o1[2]]) # yz, zx, xy
D = 0.5 * np.array([o1[1] - o1[2], o2[2] - o2[1], o3[1] - o3[2]]) # x, y, z D = 0.5 * np.array([o1[1] - o1[2], o2[2] - o2[1], o3[1] - o3[2]]) # x, y, z
return J_ii.sum() / 3, D, np.concatenate([J_ii[:2] - J_ii.sum()/3, J_S]).flatten() return J_ii.sum() / 3, D, np.concatenate([J_ii[:2] - J_ii.sum()/3, J_S]).flatten()
def print_atomic_indices(pair, magnetic_entities, dh):
atomic_indices = ""
atoms = magnetic_entities[pair["ai"]]
if "l" not in atoms.keys():
atoms["l"] = "all"
if isinstance(atoms["atom"], int):
atomic_indices += f"[{atoms['atom']}]{dh.atoms[atoms['atom']].tag}({atoms['l']})"
if isinstance(atoms, list):
atomic_indices += [f"[{atoms['atom']}]{dh.atoms[atom['atom']].tag}({atom['l']})" for atom in atoms["atom"]]
atoms = magnetic_entities[pair["aj"]]
if "l" not in atoms.keys():
atoms["l"] = "all"
atomic_indices += " "
if isinstance(atoms["atom"], int):
atomic_indices += f"[{atoms['atom']}]{dh.atoms[atoms['atom']].tag}({atoms['l']})"
if isinstance(atoms, list):
atomic_indices += [f"[{atoms['atom']}]{dh.atoms[atom['atom']].tag}({atom['l']})" for atom in atoms["atom"]]
atomic_indices += f" {pair['Ruc']} d [Ang] Not yet."
return atomic_indices

209
test.ipynb
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File diff suppressed because one or more lines are too long

34
test.py
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@ -35,20 +35,42 @@ ref_xcf_orientations = [
] ]
# human readable definition of magnetic entities # human readable definition of magnetic entities
#magnetic_entities = [
# dict(atom=0, ),
# dict(atom=1, ),
# dict(atom=2, ),
# dict(atom=3, l=2),
# dict(atom=4, l=2),
# dict(atom=5, l=2),
#]
#pairs = [
# dict(ai=3, aj=4, Ruc=np.array([0, 0, 0])), # isotropic should be -82 meV
# dict(ai=3, aj=5, Ruc=np.array([0, 0, 0])), # these should all be around -41.9 in the isotropic part
# dict(ai=4, aj=5, Ruc=np.array([0, 0, 0])),
# dict(ai=3, aj=0, Ruc=np.array([0, 0, 0])),
# dict(ai=3, aj=1, Ruc=np.array([0, 0, 0])),
# dict(ai=3, aj=2, Ruc=np.array([0, 0, 0])),
#]
magnetic_entities = [ magnetic_entities = [
dict(atom=3, l=2), dict(atom=3, l=2),
dict(atom=4, l=2), dict(atom=4, l=2),
dict(atom=5, l=2), dict(atom=5, l=2),
# dict(atom=[3, 4]),
] ]
# pair information # pair information
pairs = [ pairs = [
dict(ai=0, aj=1, Ruc=np.array([0, 0, 0])), # isotropic should be -82 meV dict(ai=0, aj=1, Ruc=np.array([0, 0, 0])), # isotropic should be -82 meV
dict(ai=0, aj=2, Ruc=np.array([0, 0, 0])), # these should all be around -41.9 in the isotropic part dict(ai=0, aj=2, Ruc=np.array([0, 0, 0])), # these should all be around -41.9 in the isotropic part
# dict(ai=1, aj=2, Ruc=np.array([0, 0, 0])), dict(ai=1, aj=2, Ruc=np.array([0, 0, 0])),
# dict(ai=0, aj=2, Ruc=np.array([-1, 0, 0])), dict(ai=0, aj=1, Ruc=np.array([-1, 0, 0])),
# dict(ai=1, aj=2, Ruc=np.array([-1, 0, 0])), dict(ai=0, aj=2, Ruc=np.array([-1, 0, 0])),
dict(ai=0, aj=1, Ruc=np.array([1, 0, 0])),
dict(ai=0, aj=2, Ruc=np.array([1, 0, 0])),
dict(ai=0, aj=1, Ruc=np.array([0, -1, 0])),
dict(ai=0, aj=2, Ruc=np.array([0, -1, 0])),
dict(ai=0, aj=1, Ruc=np.array([0, 1, 0])),
dict(ai=0, aj=2, Ruc=np.array([0, 1, 0])),
dict(ai=1, aj=2, Ruc=np.array([-1, 0, 0])),
] ]
# Brilloun zone sampling and Green function contour integral # Brilloun zone sampling and Green function contour integral
@ -56,7 +78,7 @@ kset = 20
kdirs = "xy" kdirs = "xy"
ebot = -30 ebot = -30
eset = 50 eset = 50
esetp = 10000 esetp = 1000
# MPI parameters # MPI parameters
@ -432,7 +454,7 @@ if rank == root_node:
J_S = J_S * sisl.unit_convert("eV", "meV") J_S = J_S * sisl.unit_convert("eV", "meV")
D = D * sisl.unit_convert("eV", "meV") D = D * sisl.unit_convert("eV", "meV")
print(pair["ai"], pair["aj"], pair["Ruc"], "distance") print(print_atomic_indices(pair, magnetic_entities, dh))
print("Isotropic: ", J_iso) print("Isotropic: ", J_iso)
print("DMI: ", D) print("DMI: ", D)
print("Symmetric-anisotropy: ", J_S) print("Symmetric-anisotropy: ", J_S)

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