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Update test_real_self_energy.py and test_spectral_function.py

This commit is contained in:
Atsushi Togo 2023-12-25 17:50:23 +09:00
parent 27f7d150f5
commit 37eb8bb74c
5 changed files with 1288 additions and 711 deletions
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51
.github/workflows/phono3py-pytest-conda-mkl-v2.yml vendored Normal file
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@ -0,0 +1,51 @@
name: Pytest with mkl and --v2 option
on:
pull_request:
branches: [ develop ]
push:
branches-ignore:
- publish-gh-pages
- master
- rc
jobs:
build-linux:
runs-on: ubuntu-latest
defaults:
run:
shell: bash -l {0}
strategy:
matrix:
python-version: ["3.11"]
steps:
- uses: actions/checkout@v3
# Use conda-incubator/setup-miniconda for precise control of conda infrastructure
- uses: conda-incubator/setup-miniconda@v2
with:
miniforge-version: latest
- name: Install dependent packages
run: |
conda activate test
conda install --yes python=${{ matrix.python-version }}
#conda install --yes matplotlib-base pyyaml "libblas=*=*openblas" openblas h5py scipy pytest codecov pytest-cov spglib alm cmake c-compiler
conda install --yes matplotlib-base pyyaml "libblas=*=*mkl" mkl-include h5py scipy pytest codecov pytest-cov spglib alm cmake c-compiler
- name: Install phonopy develop branch
run: |
conda activate test
git clone --depth 1 https://github.com/phonopy/phonopy.git
cd phonopy
pip install -e . -vvv
cd ..
- name: Install phono3py
run: |
conda activate test
pip install -e . -vvv
- name: Run pytest
run: |
pytest --v2 -v --cov=./ --cov-report=xml test
- name: Upload coverage to Codecov
uses: codecov/codecov-action@v3
with:
verbose: true

2
test/phonon3/test_imag_self_energy.py
View File

@ -1879,7 +1879,7 @@ def test_imag_self_energy_nacl_nac_npoints(nacl_pbe: Phono3py):
[nacl_pbe.grid.gp_Gamma], [300], num_frequency_points=10
)
print(",".join([f"{val:.8f}" for val in gammas.ravel()]))
# print(",".join([f"{val:.8f}" for val in gammas.ravel()]))
np.testing.assert_allclose(
ref_freq_points_nacl_nac, fpoints.ravel(), rtol=0, atol=1e-5

326
test/phonon3/test_interaction.py
View File

@ -11,187 +11,191 @@ from phonopy.structure.cells import get_smallest_vectors
from phono3py import Phono3py
from phono3py.phonon3.interaction import Interaction
itr_RTA_Si = [
4.522052e-08,
4.896362e-08,
4.614211e-08,
4.744361e-08,
4.832248e-08,
4.698535e-08,
4.597876e-08,
4.645423e-08,
4.659572e-08,
4.730222e-08,
]
itr_RTA_AlN = [
7.456796e-08,
7.242121e-08,
7.068141e-08,
7.059521e-08,
7.289497e-08,
7.127172e-08,
7.082734e-08,
7.394367e-08,
7.084351e-08,
7.083299e-08,
7.085792e-08,
7.124150e-08,
7.048386e-08,
7.062840e-08,
7.036795e-08,
7.043995e-08,
7.366440e-08,
7.136803e-08,
6.988469e-08,
6.989518e-08,
7.179516e-08,
7.038043e-08,
7.011416e-08,
7.278196e-08,
6.999028e-08,
7.009615e-08,
7.018236e-08,
7.025054e-08,
6.977425e-08,
6.993095e-08,
6.962119e-08,
6.964423e-08,
7.121739e-08,
6.939940e-08,
6.834705e-08,
6.847351e-08,
6.977063e-08,
6.872065e-08,
6.863218e-08,
7.055696e-08,
6.836064e-08,
6.854052e-08,
6.864199e-08,
6.849059e-08,
6.826958e-08,
6.837379e-08,
6.808307e-08,
6.804480e-08,
6.961289e-08,
6.816170e-08,
6.730028e-08,
6.746055e-08,
6.851460e-08,
6.764892e-08,
6.754060e-08,
6.913662e-08,
6.729303e-08,
6.736722e-08,
6.734663e-08,
6.743441e-08,
6.713107e-08,
6.710084e-08,
6.698233e-08,
6.694871e-08,
]
itr_RTA_AlN_r0_ave = [
7.451662e-08,
7.248965e-08,
7.068341e-08,
7.038257e-08,
7.291756e-08,
7.130737e-08,
7.073777e-08,
7.391677e-08,
7.086006e-08,
7.077947e-08,
7.084617e-08,
7.128499e-08,
7.036749e-08,
7.057057e-08,
7.032233e-08,
7.041152e-08,
7.366076e-08,
7.149180e-08,
6.992398e-08,
6.972641e-08,
7.187472e-08,
7.046525e-08,
7.006265e-08,
7.280888e-08,
7.005107e-08,
7.008412e-08,
7.019342e-08,
7.034898e-08,
6.969589e-08,
6.990595e-08,
6.961230e-08,
6.966506e-08,
7.121203e-08,
6.954065e-08,
6.839930e-08,
6.831861e-08,
6.986872e-08,
6.882433e-08,
6.859035e-08,
7.059587e-08,
6.844120e-08,
6.854220e-08,
6.865246e-08,
6.861039e-08,
6.819986e-08,
6.835737e-08,
6.808818e-08,
6.808952e-08,
6.954409e-08,
6.824539e-08,
6.732596e-08,
6.726087e-08,
6.854755e-08,
6.770693e-08,
6.745257e-08,
6.910600e-08,
6.733516e-08,
6.731725e-08,
6.731323e-08,
6.749548e-08,
6.700802e-08,
6.703569e-08,
6.694826e-08,
6.694365e-08,
]
@pytest.mark.parametrize("lang", ["C", "Python"])
def test_interaction_RTA_si(si_pbesol: Phono3py, lang: Literal["C", "Python"]):
"""Test interaction_strength of Si."""
if si_pbesol._make_r0_average:
ref_itr_RTA_Si = [
4.522052e-08,
4.896362e-08,
4.614211e-08,
4.744361e-08,
4.832248e-08,
4.698535e-08,
4.597876e-08,
4.645423e-08,
4.659572e-08,
4.730222e-08,
]
else:
ref_itr_RTA_Si = [
4.522052e-08,
4.896362e-08,
4.614211e-08,
4.744361e-08,
4.832248e-08,
4.698535e-08,
4.597876e-08,
4.645423e-08,
4.659572e-08,
4.730222e-08,
]
itr = _get_irt(si_pbesol, [4, 4, 4])
itr.set_grid_point(1)
itr.run(lang=lang)
# _show(itr)
# (10, 6, 6, 6)
np.testing.assert_allclose(
itr.interaction_strength.sum(axis=(1, 2, 3)), itr_RTA_Si, rtol=0, atol=1e-10
itr.interaction_strength.sum(axis=(1, 2, 3)), ref_itr_RTA_Si, rtol=0, atol=1e-10
)
def test_interaction_RTA_AlN(aln_lda: Phono3py):
"""Test interaction_strength of AlN."""
if aln_lda._make_r0_average:
ref_itr_RTA_AlN = [
7.456796e-08,
7.242121e-08,
7.068141e-08,
7.059521e-08,
7.289497e-08,
7.127172e-08,
7.082734e-08,
7.394367e-08,
7.084351e-08,
7.083299e-08,
7.085792e-08,
7.124150e-08,
7.048386e-08,
7.062840e-08,
7.036795e-08,
7.043995e-08,
7.366440e-08,
7.136803e-08,
6.988469e-08,
6.989518e-08,
7.179516e-08,
7.038043e-08,
7.011416e-08,
7.278196e-08,
6.999028e-08,
7.009615e-08,
7.018236e-08,
7.025054e-08,
6.977425e-08,
6.993095e-08,
6.962119e-08,
6.964423e-08,
7.121739e-08,
6.939940e-08,
6.834705e-08,
6.847351e-08,
6.977063e-08,
6.872065e-08,
6.863218e-08,
7.055696e-08,
6.836064e-08,
6.854052e-08,
6.864199e-08,
6.849059e-08,
6.826958e-08,
6.837379e-08,
6.808307e-08,
6.804480e-08,
6.961289e-08,
6.816170e-08,
6.730028e-08,
6.746055e-08,
6.851460e-08,
6.764892e-08,
6.754060e-08,
6.913662e-08,
6.729303e-08,
6.736722e-08,
6.734663e-08,
6.743441e-08,
6.713107e-08,
6.710084e-08,
6.698233e-08,
6.694871e-08,
]
else:
ref_itr_RTA_AlN = [
7.456796e-08,
7.242121e-08,
7.068141e-08,
7.059521e-08,
7.289497e-08,
7.127172e-08,
7.082734e-08,
7.394367e-08,
7.084351e-08,
7.083299e-08,
7.085792e-08,
7.124150e-08,
7.048386e-08,
7.062840e-08,
7.036795e-08,
7.043995e-08,
7.366440e-08,
7.136803e-08,
6.988469e-08,
6.989518e-08,
7.179516e-08,
7.038043e-08,
7.011416e-08,
7.278196e-08,
6.999028e-08,
7.009615e-08,
7.018236e-08,
7.025054e-08,
6.977425e-08,
6.993095e-08,
6.962119e-08,
6.964423e-08,
7.121739e-08,
6.939940e-08,
6.834705e-08,
6.847351e-08,
6.977063e-08,
6.872065e-08,
6.863218e-08,
7.055696e-08,
6.836064e-08,
6.854052e-08,
6.864199e-08,
6.849059e-08,
6.826958e-08,
6.837379e-08,
6.808307e-08,
6.804480e-08,
6.961289e-08,
6.816170e-08,
6.730028e-08,
6.746055e-08,
6.851460e-08,
6.764892e-08,
6.754060e-08,
6.913662e-08,
6.729303e-08,
6.736722e-08,
6.734663e-08,
6.743441e-08,
6.713107e-08,
6.710084e-08,
6.698233e-08,
6.694871e-08,
]
itr = _get_irt(aln_lda, [7, 7, 7])
itr.set_grid_point(1)
itr.run()
# _show(itr)
np.testing.assert_allclose(
itr.interaction_strength.sum(axis=(1, 2, 3)), itr_RTA_AlN, rtol=0, atol=1e-10
)
def test_interaction_RTA_AlN_r0_ave(aln_lda: Phono3py):
"""Test interaction_strength of AlN."""
itr = _get_irt(aln_lda, [7, 7, 7], make_r0_average=True)
itr.set_grid_point(1)
itr.run()
# _show(itr)
_show(itr)
np.testing.assert_allclose(
itr.interaction_strength.sum(axis=(1, 2, 3)),
itr_RTA_AlN_r0_ave,
ref_itr_RTA_AlN,
rtol=0,
atol=1e-10,
)

693
test/phonon3/test_real_self_energy.py
View File

@ -4,252 +4,51 @@ import numpy as np
from phono3py import Phono3py
from phono3py.phonon3.real_self_energy import ImagToReal
si_pbesol_Delta = [
[-0.0057666, -0.0057666, -0.01639729, -0.14809965, -0.15091765, -0.15091765],
[-0.02078728, -0.02102094, -0.06573269, -0.11432603, -0.1366966, -0.14371315],
]
si_pbesol_Delta_fps = [
[
-0.00576660,
-0.00594616,
-0.00840087,
-0.00960344,
-0.00576660,
-0.00594616,
-0.00840087,
-0.00960344,
-0.01493508,
-0.01639729,
-0.01997820,
-0.02070427,
-0.15511645,
-0.14747203,
-0.14809966,
-0.14230763,
-0.15674925,
-0.15684992,
-0.15983868,
-0.15091767,
-0.15674925,
-0.15684992,
-0.15983868,
-0.15091767,
],
[
-0.01990306,
-0.02077094,
-0.01798066,
-0.01935581,
-0.02158076,
-0.02190634,
-0.02195633,
-0.01882258,
-0.05740055,
-0.05240406,
-0.06252644,
-0.05651015,
-0.13072273,
-0.11929265,
-0.13472599,
-0.13105120,
-0.15191900,
-0.14202698,
-0.14371246,
-0.14168892,
-0.14760248,
-0.13907618,
-0.14275290,
-0.14100562,
],
]
# imag-self-energy Si-PBEsol 50x50x50 gp=5, bi=4, 101 points, 300K
im_part = [
[0.0000000, 0.0000000, -0.0000000, -0.1750223, 0.1534611, -0.1794583],
[0.3069222, 0.0180686, 0.3069222, -0.1692049, 0.4603833, -0.1636592],
[0.6138444, 0.0158916, 0.6138444, -0.1621245, 0.7673055, -0.1625514],
[0.9207667, 0.0238034, 0.9207667, -0.1556618, 1.0742278, -0.1484696],
[1.2276889, 0.0131519, 1.2276889, -0.1515719, 1.3811500, -0.1525501],
[1.5346111, 0.0124129, 1.5346111, -0.1541357, 1.6880722, -0.1566124],
[1.8415333, 0.0165506, 1.8415333, -0.1556995, 1.9949944, -0.1567434],
[2.1484555, 0.0196960, 2.1484555, -0.1556492, 2.3019166, -0.1563791],
[2.4553778, 0.0225276, 2.4553778, -0.1553117, 2.6088389, -0.1562531],
[2.7623000, 0.0269193, 2.7623000, -0.1536529, 2.9157611, -0.1520174],
[3.0692222, 0.0247502, 3.0692222, -0.1530976, 3.2226833, -0.1545476],
[3.3761444, 0.0253261, 3.3761444, -0.1565178, 3.5296055, -0.1617560],
[3.6830666, 0.0360216, 3.6830666, -0.1586552, 3.8365277, -0.1618262],
[3.9899888, 0.0510642, 3.9899888, -0.1523272, 4.1434499, -0.1463620],
[4.2969111, 0.0494221, 4.2969111, -0.1428688, 4.4503722, -0.1388442],
[4.6038333, 0.0474328, 4.6038333, -0.1361604, 4.7572944, -0.1307086],
[4.9107555, 0.0370451, 4.9107555, -0.1345154, 5.0642166, -0.1359581],
[5.2176777, 0.0375397, 5.2176777, -0.1361887, 5.3711388, -0.1356714],
[5.5245999, 0.0345936, 5.5245999, -0.1377925, 5.6780610, -0.1390885],
[5.8315222, 0.0327132, 5.8315222, -0.1425343, 5.9849833, -0.1472336],
[6.1384444, 0.0374592, 6.1384444, -0.1489307, 6.2919055, -0.1562694],
[6.4453666, 0.0555985, 6.4453666, -0.1481088, 6.5988277, -0.1452657],
[6.7522888, 0.0586765, 6.7522888, -0.1409779, 6.9057499, -0.1375563],
[7.0592110, 0.0560470, 7.0592110, -0.1371741, 7.2126721, -0.1365273],
[7.3661333, 0.0550400, 7.3661333, -0.1372613, 7.5195944, -0.1387434],
[7.6730555, 0.0565263, 7.6730555, -0.1399341, 7.8265166, -0.1440837],
[7.9799777, 0.0624044, 7.9799777, -0.1457614, 8.1334388, -0.1582010],
[8.2868999, 0.1009214, 8.2868999, -0.1369623, 8.4403610, -0.1261905],
[8.5938221, 0.1090238, 8.5938221, -0.1087372, 8.7472832, -0.0870371],
[8.9007444, 0.0807253, 8.9007444, -0.0903838, 9.0542055, -0.0835210],
[9.2076666, 0.0658383, 9.2076666, -0.0875470, 9.3611277, -0.0853012],
[9.5145888, 0.0592222, 9.5145888, -0.0867791, 9.6680499, -0.0838069],
[9.8215110, 0.0521071, 9.8215110, -0.0853895, 9.9749721, -0.0820186],
[10.1284332, 0.0419588, 10.1284332, -0.0862870, 10.2818943, -0.0860513],
[10.4353554, 0.0364097, 10.4353554, -0.0892629, 10.5888165, -0.0892228],
[10.7422777, 0.0316193, 10.7422777, -0.0922975, 10.8957388, -0.0926032],
[11.0491999, 0.0274798, 11.0491999, -0.0955924, 11.2026610, -0.0960711],
[11.3561221, 0.0233126, 11.3561221, -0.0994131, 11.5095832, -0.1004271],
[11.6630443, 0.0193464, 11.6630443, -0.1043388, 11.8165054, -0.1065527],
[11.9699665, 0.0174292, 11.9699665, -0.1099907, 12.1234276, -0.1125414],
[12.2768888, 0.0164239, 12.2768888, -0.1157951, 12.4303499, -0.1188108],
[12.5838110, 0.0165308, 12.5838110, -0.1218120, 12.7372721, -0.1253937],
[12.8907332, 0.0184723, 12.8907332, -0.1275275, 13.0441943, -0.1309579],
[13.1976554, 0.0211215, 13.1976554, -0.1325454, 13.3511165, -0.1358727],
[13.5045776, 0.0244407, 13.5045776, -0.1369047, 13.6580387, -0.1400194],
[13.8114999, 0.0282908, 13.8114999, -0.1404205, 13.9649610, -0.1429165],
[14.1184221, 0.0313175, 14.1184221, -0.1435582, 14.2718832, -0.1462968],
[14.4253443, 0.0348581, 14.4253443, -0.1467576, 14.5788054, -0.1495649],
[14.7322665, 0.0386150, 14.7322665, -0.1500845, 14.8857276, -0.1533339],
[15.0391887, 0.0424503, 15.0391887, -0.1550110, 15.1926498, -0.1625259],
[15.3461109, 0.0605747, 15.3461109, -0.1550584, 15.4995720, -0.1547951],
[15.6530332, 0.0727408, 15.6530332, -0.1443151, 15.8064943, -0.1346934],
[15.9599554, 0.0625829, 15.9599554, -0.1346277, 16.1134165, -0.1305515],
[16.2668776, 0.0547742, 16.2668776, -0.1324223, 16.4203387, -0.1301107],
[16.5737998, 0.0459500, 16.5737998, -0.1348752, 16.7272609, -0.1365713],
[16.8807220, 0.0432888, 16.8807220, -0.1397155, 17.0341831, -0.1410867],
[17.1876443, 0.0398939, 17.1876443, -0.1450244, 17.3411054, -0.1471968],
[17.4945665, 0.0351088, 17.4945665, -0.1540409, 17.6480276, -0.1617873],
[17.8014887, 0.0424833, 17.8014887, -0.1635035, 17.9549498, -0.1699703],
[18.1084109, 0.0556675, 18.1084109, -0.1649880, 18.2618720, -0.1626782],
[18.4153331, 0.0532241, 18.4153331, -0.1631579, 18.5687942, -0.1618524],
[18.7222554, 0.0458460, 18.7222554, -0.1672846, 18.8757165, -0.1709147],
[19.0291776, 0.0443150, 19.0291776, -0.1758322, 19.1826387, -0.1808661],
[19.3360998, 0.0454289, 19.3360998, -0.1853104, 19.4895609, -0.1911626],
[19.6430220, 0.0483353, 19.6430220, -0.1952856, 19.7964831, -0.2019949],
[19.9499442, 0.0534799, 19.9499442, -0.2053378, 20.1034053, -0.2123304],
[20.2568665, 0.0599861, 20.2568665, -0.2151359, 20.4103276, -0.2225551],
[20.5637887, 0.0685856, 20.5637887, -0.2240731, 20.7172498, -0.2305568],
[20.8707109, 0.0755373, 20.8707109, -0.2331629, 21.0241720, -0.2419628],
[21.1776331, 0.0906438, 21.1776331, -0.2384003, 21.3310942, -0.2380604],
[21.4845553, 0.0827018, 21.4845553, -0.2476712, 21.6380164, -0.2593767],
[21.7914775, 0.0907297, 21.7914775, -0.2660044, 21.9449386, -0.2793854],
[22.0983998, 0.1025946, 22.0983998, -0.2859215, 22.2518609, -0.3026711],
[22.4053220, 0.1210133, 22.4053220, -0.3084041, 22.5587831, -0.3297156],
[22.7122442, 0.1517773, 22.7122442, -0.3307280, 22.8657053, -0.3535969],
[23.0191664, 0.1918115, 23.0191664, -0.3505455, 23.1726275, -0.3769971],
[23.3260886, 0.2484881, 23.3260886, -0.3659809, 23.4795497, -0.3980745],
[23.6330109, 0.3449959, 23.6330109, -0.3587633, 23.7864720, -0.3785512],
[23.9399331, 0.4932745, 23.9399331, -0.2683146, 24.0933942, -0.1740930],
[24.2468553, 0.4000672, 24.2468553, -0.1714061, 24.4003164, -0.1388929],
[24.5537775, 0.3476085, 24.5537775, -0.1478397, 24.7072386, -0.1341295],
[24.8606997, 0.3031722, 24.8606997, -0.1588841, 25.0141608, -0.1796324],
[25.1676220, 0.3332258, 25.1676220, -0.1716723, 25.3210831, -0.1741573],
[25.4745442, 0.3514490, 25.4745442, -0.1621265, 25.6280053, -0.1553650],
[25.7814664, 0.3514801, 25.7814664, -0.1503569, 25.9349275, -0.1458311],
[26.0883886, 0.3490583, 26.0883886, -0.1437619, 26.2418497, -0.1387991],
[26.3953108, 0.3346525, 26.3953108, -0.1471754, 26.5487719, -0.1497006],
[26.7022331, 0.3145614, 26.7022331, -0.1719482, 26.8556942, -0.1898755],
[27.0091553, 0.2913173, 27.0091553, -0.2370443, 27.1626164, -0.2939869],
[27.3160775, 0.2707732, 27.3160775, -0.4139632, 27.4695386, -0.6910918],
[27.6229997, 0.9436577, 27.6229997, -0.3688420, 27.7764608, -0.2026185],
[27.9299219, 0.9147269, 27.9299219, -0.1095194, 28.0833830, -0.0365244],
[28.2368441, 0.9515446, 28.2368441, 0.0642006, 28.3903052, 0.1596622],
[28.5437664, 0.9296466, 28.5437664, 0.2357042, 28.6972275, 0.3228099],
[28.8506886, 0.9383991, 28.8506886, 0.4390380, 29.0041497, 0.6142345],
[29.1576108, 0.7465231, 29.1576108, 0.6502426, 29.3110719, 0.8357126],
[29.4645330, 0.3472854, 29.4645330, 0.6927159, 29.6179941, 0.6873352],
[29.7714552, 0.2258269, 29.7714552, 0.6147208, 29.9249163, 0.6117702],
[30.0783775, 0.1397870, 30.0783775, 0.5578788, 30.2318386, 0.5591731],
[30.3852997, 0.0468188, 30.3852997, 0.4941608, 30.5387608, 0.4706733],
[30.6922219, 0.0000000, 30.6922219, 0.4173657, 30.8456830, 0.3821416],
]
delta_nacl_nac = [
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
-0.43835832,
-0.43835832,
-0.27175512,
0.00000000,
0.00000000,
0.00000000,
-0.24732785,
-0.24732785,
-0.15332798,
0.00000000,
0.00000000,
0.00000000,
-0.45125778,
-0.45125778,
-0.27975198,
0.00000000,
0.00000000,
0.00000000,
-0.80781739,
-0.80781739,
-0.50079699,
0.00000000,
0.00000000,
0.00000000,
-0.36217245,
-0.36217245,
-0.22452456,
0.00000000,
0.00000000,
0.00000000,
0.54848940,
0.54848940,
0.34002959,
0.00000000,
0.00000000,
0.00000000,
0.29335952,
0.29335952,
0.18186480,
0.00000000,
0.00000000,
0.00000000,
0.16329650,
0.16329650,
0.10123375,
0.00000000,
0.00000000,
0.00000000,
0.11208511,
0.11208511,
0.06948585,
]
freq_points_nacl_nac = [
0.0,
1.63223063,
3.26446125,
4.89669188,
6.5289225,
8.16115313,
9.79338375,
11.42561438,
13.057845,
14.69007563,
]
def test_real_self_energy_with_band_indices(si_pbesol):
def test_real_self_energy_with_band_indices(si_pbesol: Phono3py):
"""Real part of self energy spectrum of Si.
* at frequencies of band indices.
"""
if si_pbesol._make_r0_average:
ref_Delta = [
[
-0.0057326,
-0.0057326,
-0.01633157,
-0.14797815,
-0.15086179,
-0.15086179,
],
[
-0.02080177,
-0.02104276,
-0.06575259,
-0.11439863,
-0.13666415,
-0.14372152,
],
]
else:
ref_Delta = [
[
-0.0057666,
-0.0057666,
-0.01639729,
-0.14809965,
-0.15091765,
-0.15091765,
],
[
-0.02078728,
-0.02102094,
-0.06573269,
-0.11432603,
-0.1366966,
-0.14371315,
],
]
si_pbesol.mesh_numbers = [9, 9, 9]
si_pbesol.init_phph_interaction()
_, delta = si_pbesol.run_real_self_energy(
@ -260,7 +59,8 @@ def test_real_self_energy_with_band_indices(si_pbesol):
write_hdf5=False,
frequency_points_at_bands=True,
)
np.testing.assert_allclose(si_pbesol_Delta, delta[0, 0, :], atol=0.01)
# print(delta[0, 0, :])
np.testing.assert_allclose(ref_Delta, delta[0, 0, :], atol=0.01)
def test_real_self_energy_with_frequency_points(si_pbesol: Phono3py):
@ -269,6 +69,117 @@ def test_real_self_energy_with_frequency_points(si_pbesol: Phono3py):
* specified frquency points
"""
if si_pbesol._make_r0_average:
ref_Delta_fps = [
[
-0.00573260,
-0.00589756,
-0.00839449,
-0.00966402,
-0.00573260,
-0.00589756,
-0.00839449,
-0.00966402,
-0.01486569,
-0.01633157,
-0.01993995,
-0.02073417,
-0.15512961,
-0.14758526,
-0.14797816,
-0.14222444,
-0.15683457,
-0.15691468,
-0.15974324,
-0.15086181,
-0.15683457,
-0.15691468,
-0.15974324,
-0.15086181,
],
[
-0.01990876,
-0.02077841,
-0.01798683,
-0.01933049,
-0.02158770,
-0.02193100,
-0.02186381,
-0.01877096,
-0.05743552,
-0.05244391,
-0.06241623,
-0.05643933,
-0.13068294,
-0.11925247,
-0.13470590,
-0.13105466,
-0.15192994,
-0.14204618,
-0.14364976,
-0.14173656,
-0.14762541,
-0.13904288,
-0.14284911,
-0.14112034,
],
]
else:
ref_Delta_fps = [
[
-0.00576660,
-0.00594616,
-0.00840087,
-0.00960344,
-0.00576660,
-0.00594616,
-0.00840087,
-0.00960344,
-0.01493508,
-0.01639729,
-0.01997820,
-0.02070427,
-0.15511645,
-0.14747203,
-0.14809966,
-0.14230763,
-0.15674925,
-0.15684992,
-0.15983868,
-0.15091767,
-0.15674925,
-0.15684992,
-0.15983868,
-0.15091767,
],
[
-0.01990306,
-0.02077094,
-0.01798066,
-0.01935581,
-0.02158076,
-0.02190634,
-0.02195633,
-0.01882258,
-0.05740055,
-0.05240406,
-0.06252644,
-0.05651015,
-0.13072273,
-0.11929265,
-0.13472599,
-0.13105120,
-0.15191900,
-0.14202698,
-0.14371246,
-0.14168892,
-0.14760248,
-0.13907618,
-0.14275290,
-0.14100562,
],
]
si_pbesol.mesh_numbers = [9, 9, 9]
si_pbesol.init_phph_interaction()
frequency_points = [1.469947, 3.085309, 14.997187, 15.129080]
@ -282,18 +193,14 @@ def test_real_self_energy_with_frequency_points(si_pbesol: Phono3py):
frequency_points_at_bands=False,
)
np.testing.assert_allclose(frequency_points, fps, atol=1e-5)
np.testing.assert_allclose(
si_pbesol_Delta_fps[0], delta[0, 0, 0].ravel(), atol=0.01
)
np.testing.assert_allclose(
si_pbesol_Delta_fps[1], delta[0, 0, 1].ravel(), atol=0.01
)
# for b in delta[0, 0, 0]:
# print("".join("%.8f, " % s for s in b))
# for b in delta[0, 1, 0]:
# print("".join("%.8f, " % s for s in b))
# print("".join(f"{s:.8f}, " % s for s in b))
# for b in delta[0, 0, 1]:
# print("".join(f"{s:.8f}, " % s for s in b))
np.testing.assert_allclose(frequency_points, fps, atol=1e-5)
np.testing.assert_allclose(ref_Delta_fps[0], delta[0, 0, 0].ravel(), atol=0.01)
np.testing.assert_allclose(ref_Delta_fps[1], delta[0, 0, 1].ravel(), atol=0.01)
def test_real_self_energy_nacl_nac_npoints(nacl_pbe: Phono3py):
@ -303,22 +210,290 @@ def test_real_self_energy_nacl_nac_npoints(nacl_pbe: Phono3py):
* at q->0
"""
ref_freq_points_nacl_nac = [
0.0,
1.63223063,
3.26446125,
4.89669188,
6.5289225,
8.16115313,
9.79338375,
11.42561438,
13.057845,
14.69007563,
]
if nacl_pbe._make_r0_average:
ref_delta_nacl_nac = [
[
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
],
[
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
],
[
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
],
[
0.00000000,
-0.43955299,
-0.24659961,
-0.45227602,
-0.80296691,
-0.35433156,
0.54514663,
0.29417714,
0.16346531,
0.11216578,
],
[
0.00000000,
-0.43955299,
-0.24659961,
-0.45227602,
-0.80296691,
-0.35433156,
0.54514663,
0.29417714,
0.16346531,
0.11216578,
],
[
0.00000000,
-0.27249573,
-0.15287654,
-0.28038322,
-0.49778992,
-0.21966368,
0.33795727,
0.18237167,
0.10133841,
0.06953586,
],
]
else:
ref_delta_nacl_nac = [
[
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
],
[
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
],
[
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
0.00000000,
],
[
0.00000000,
-0.43835860,
-0.24732790,
-0.45125795,
-0.80781808,
-0.36217377,
0.54848873,
0.29335955,
0.16329652,
0.11208513,
],
[
0.00000000,
-0.43835860,
-0.24732790,
-0.45125795,
-0.80781808,
-0.36217377,
0.54848873,
0.29335955,
0.16329652,
0.11208513,
],
[
0.00000000,
-0.27175528,
-0.15332803,
-0.27975208,
-0.50079735,
-0.22452538,
0.34002916,
0.18186482,
0.10123376,
0.06948586,
],
]
nacl_pbe.mesh_numbers = [9, 9, 9]
nacl_pbe.init_phph_interaction(nac_q_direction=[1, 0, 0])
fps, delta = nacl_pbe.run_real_self_energy(
[nacl_pbe.grid.gp_Gamma], [300], num_frequency_points=10
)
# for line in np.swapaxes(delta, -1, -2).ravel().reshape(-1, 6):
# print(("%10.8f, " * 6) % tuple(line))
# print(fps.ravel())
np.testing.assert_allclose(freq_points_nacl_nac, fps.ravel(), rtol=0, atol=1e-5)
np.testing.assert_allclose(
delta_nacl_nac, np.swapaxes(delta, -1, -2).ravel(), rtol=0, atol=1e-2
)
# for line in delta[0, 0, 0]:
# print("[", ",".join([f"{val:.8f}" for val in line]), "],")
np.testing.assert_allclose(ref_freq_points_nacl_nac, fps.ravel(), rtol=0, atol=1e-5)
np.testing.assert_allclose(ref_delta_nacl_nac, delta[0, 0, 0], rtol=0, atol=1e-2)
def test_ImagToReal():
"""Test ImagToReal class (Kramers–Kronig relation)."""
# imag-self-energy Si-PBEsol 50x50x50 gp=5, bi=4, 101 points, 300K
im_part = [
[0.0000000, 0.0000000, -0.0000000, -0.1750223, 0.1534611, -0.1794583],
[0.3069222, 0.0180686, 0.3069222, -0.1692049, 0.4603833, -0.1636592],
[0.6138444, 0.0158916, 0.6138444, -0.1621245, 0.7673055, -0.1625514],
[0.9207667, 0.0238034, 0.9207667, -0.1556618, 1.0742278, -0.1484696],
[1.2276889, 0.0131519, 1.2276889, -0.1515719, 1.3811500, -0.1525501],
[1.5346111, 0.0124129, 1.5346111, -0.1541357, 1.6880722, -0.1566124],
[1.8415333, 0.0165506, 1.8415333, -0.1556995, 1.9949944, -0.1567434],
[2.1484555, 0.0196960, 2.1484555, -0.1556492, 2.3019166, -0.1563791],
[2.4553778, 0.0225276, 2.4553778, -0.1553117, 2.6088389, -0.1562531],
[2.7623000, 0.0269193, 2.7623000, -0.1536529, 2.9157611, -0.1520174],
[3.0692222, 0.0247502, 3.0692222, -0.1530976, 3.2226833, -0.1545476],
[3.3761444, 0.0253261, 3.3761444, -0.1565178, 3.5296055, -0.1617560],
[3.6830666, 0.0360216, 3.6830666, -0.1586552, 3.8365277, -0.1618262],
[3.9899888, 0.0510642, 3.9899888, -0.1523272, 4.1434499, -0.1463620],
[4.2969111, 0.0494221, 4.2969111, -0.1428688, 4.4503722, -0.1388442],
[4.6038333, 0.0474328, 4.6038333, -0.1361604, 4.7572944, -0.1307086],
[4.9107555, 0.0370451, 4.9107555, -0.1345154, 5.0642166, -0.1359581],
[5.2176777, 0.0375397, 5.2176777, -0.1361887, 5.3711388, -0.1356714],
[5.5245999, 0.0345936, 5.5245999, -0.1377925, 5.6780610, -0.1390885],
[5.8315222, 0.0327132, 5.8315222, -0.1425343, 5.9849833, -0.1472336],
[6.1384444, 0.0374592, 6.1384444, -0.1489307, 6.2919055, -0.1562694],
[6.4453666, 0.0555985, 6.4453666, -0.1481088, 6.5988277, -0.1452657],
[6.7522888, 0.0586765, 6.7522888, -0.1409779, 6.9057499, -0.1375563],
[7.0592110, 0.0560470, 7.0592110, -0.1371741, 7.2126721, -0.1365273],
[7.3661333, 0.0550400, 7.3661333, -0.1372613, 7.5195944, -0.1387434],
[7.6730555, 0.0565263, 7.6730555, -0.1399341, 7.8265166, -0.1440837],
[7.9799777, 0.0624044, 7.9799777, -0.1457614, 8.1334388, -0.1582010],
[8.2868999, 0.1009214, 8.2868999, -0.1369623, 8.4403610, -0.1261905],
[8.5938221, 0.1090238, 8.5938221, -0.1087372, 8.7472832, -0.0870371],
[8.9007444, 0.0807253, 8.9007444, -0.0903838, 9.0542055, -0.0835210],
[9.2076666, 0.0658383, 9.2076666, -0.0875470, 9.3611277, -0.0853012],
[9.5145888, 0.0592222, 9.5145888, -0.0867791, 9.6680499, -0.0838069],
[9.8215110, 0.0521071, 9.8215110, -0.0853895, 9.9749721, -0.0820186],
[10.1284332, 0.0419588, 10.1284332, -0.0862870, 10.2818943, -0.0860513],
[10.4353554, 0.0364097, 10.4353554, -0.0892629, 10.5888165, -0.0892228],
[10.7422777, 0.0316193, 10.7422777, -0.0922975, 10.8957388, -0.0926032],
[11.0491999, 0.0274798, 11.0491999, -0.0955924, 11.2026610, -0.0960711],
[11.3561221, 0.0233126, 11.3561221, -0.0994131, 11.5095832, -0.1004271],
[11.6630443, 0.0193464, 11.6630443, -0.1043388, 11.8165054, -0.1065527],
[11.9699665, 0.0174292, 11.9699665, -0.1099907, 12.1234276, -0.1125414],
[12.2768888, 0.0164239, 12.2768888, -0.1157951, 12.4303499, -0.1188108],
[12.5838110, 0.0165308, 12.5838110, -0.1218120, 12.7372721, -0.1253937],
[12.8907332, 0.0184723, 12.8907332, -0.1275275, 13.0441943, -0.1309579],
[13.1976554, 0.0211215, 13.1976554, -0.1325454, 13.3511165, -0.1358727],
[13.5045776, 0.0244407, 13.5045776, -0.1369047, 13.6580387, -0.1400194],
[13.8114999, 0.0282908, 13.8114999, -0.1404205, 13.9649610, -0.1429165],
[14.1184221, 0.0313175, 14.1184221, -0.1435582, 14.2718832, -0.1462968],
[14.4253443, 0.0348581, 14.4253443, -0.1467576, 14.5788054, -0.1495649],
[14.7322665, 0.0386150, 14.7322665, -0.1500845, 14.8857276, -0.1533339],
[15.0391887, 0.0424503, 15.0391887, -0.1550110, 15.1926498, -0.1625259],
[15.3461109, 0.0605747, 15.3461109, -0.1550584, 15.4995720, -0.1547951],
[15.6530332, 0.0727408, 15.6530332, -0.1443151, 15.8064943, -0.1346934],
[15.9599554, 0.0625829, 15.9599554, -0.1346277, 16.1134165, -0.1305515],
[16.2668776, 0.0547742, 16.2668776, -0.1324223, 16.4203387, -0.1301107],
[16.5737998, 0.0459500, 16.5737998, -0.1348752, 16.7272609, -0.1365713],
[16.8807220, 0.0432888, 16.8807220, -0.1397155, 17.0341831, -0.1410867],
[17.1876443, 0.0398939, 17.1876443, -0.1450244, 17.3411054, -0.1471968],
[17.4945665, 0.0351088, 17.4945665, -0.1540409, 17.6480276, -0.1617873],
[17.8014887, 0.0424833, 17.8014887, -0.1635035, 17.9549498, -0.1699703],
[18.1084109, 0.0556675, 18.1084109, -0.1649880, 18.2618720, -0.1626782],
[18.4153331, 0.0532241, 18.4153331, -0.1631579, 18.5687942, -0.1618524],
[18.7222554, 0.0458460, 18.7222554, -0.1672846, 18.8757165, -0.1709147],
[19.0291776, 0.0443150, 19.0291776, -0.1758322, 19.1826387, -0.1808661],
[19.3360998, 0.0454289, 19.3360998, -0.1853104, 19.4895609, -0.1911626],
[19.6430220, 0.0483353, 19.6430220, -0.1952856, 19.7964831, -0.2019949],
[19.9499442, 0.0534799, 19.9499442, -0.2053378, 20.1034053, -0.2123304],
[20.2568665, 0.0599861, 20.2568665, -0.2151359, 20.4103276, -0.2225551],
[20.5637887, 0.0685856, 20.5637887, -0.2240731, 20.7172498, -0.2305568],
[20.8707109, 0.0755373, 20.8707109, -0.2331629, 21.0241720, -0.2419628],
[21.1776331, 0.0906438, 21.1776331, -0.2384003, 21.3310942, -0.2380604],
[21.4845553, 0.0827018, 21.4845553, -0.2476712, 21.6380164, -0.2593767],
[21.7914775, 0.0907297, 21.7914775, -0.2660044, 21.9449386, -0.2793854],
[22.0983998, 0.1025946, 22.0983998, -0.2859215, 22.2518609, -0.3026711],
[22.4053220, 0.1210133, 22.4053220, -0.3084041, 22.5587831, -0.3297156],
[22.7122442, 0.1517773, 22.7122442, -0.3307280, 22.8657053, -0.3535969],
[23.0191664, 0.1918115, 23.0191664, -0.3505455, 23.1726275, -0.3769971],
[23.3260886, 0.2484881, 23.3260886, -0.3659809, 23.4795497, -0.3980745],
[23.6330109, 0.3449959, 23.6330109, -0.3587633, 23.7864720, -0.3785512],
[23.9399331, 0.4932745, 23.9399331, -0.2683146, 24.0933942, -0.1740930],
[24.2468553, 0.4000672, 24.2468553, -0.1714061, 24.4003164, -0.1388929],
[24.5537775, 0.3476085, 24.5537775, -0.1478397, 24.7072386, -0.1341295],
[24.8606997, 0.3031722, 24.8606997, -0.1588841, 25.0141608, -0.1796324],
[25.1676220, 0.3332258, 25.1676220, -0.1716723, 25.3210831, -0.1741573],
[25.4745442, 0.3514490, 25.4745442, -0.1621265, 25.6280053, -0.1553650],
[25.7814664, 0.3514801, 25.7814664, -0.1503569, 25.9349275, -0.1458311],
[26.0883886, 0.3490583, 26.0883886, -0.1437619, 26.2418497, -0.1387991],
[26.3953108, 0.3346525, 26.3953108, -0.1471754, 26.5487719, -0.1497006],
[26.7022331, 0.3145614, 26.7022331, -0.1719482, 26.8556942, -0.1898755],
[27.0091553, 0.2913173, 27.0091553, -0.2370443, 27.1626164, -0.2939869],
[27.3160775, 0.2707732, 27.3160775, -0.4139632, 27.4695386, -0.6910918],
[27.6229997, 0.9436577, 27.6229997, -0.3688420, 27.7764608, -0.2026185],
[27.9299219, 0.9147269, 27.9299219, -0.1095194, 28.0833830, -0.0365244],
[28.2368441, 0.9515446, 28.2368441, 0.0642006, 28.3903052, 0.1596622],
[28.5437664, 0.9296466, 28.5437664, 0.2357042, 28.6972275, 0.3228099],
[28.8506886, 0.9383991, 28.8506886, 0.4390380, 29.0041497, 0.6142345],
[29.1576108, 0.7465231, 29.1576108, 0.6502426, 29.3110719, 0.8357126],
[29.4645330, 0.3472854, 29.4645330, 0.6927159, 29.6179941, 0.6873352],
[29.7714552, 0.2258269, 29.7714552, 0.6147208, 29.9249163, 0.6117702],
[30.0783775, 0.1397870, 30.0783775, 0.5578788, 30.2318386, 0.5591731],
[30.3852997, 0.0468188, 30.3852997, 0.4941608, 30.5387608, 0.4706733],
[30.6922219, 0.0000000, 30.6922219, 0.4173657, 30.8456830, 0.3821416],
]
vals = np.array(im_part)
i2r = ImagToReal(vals[:, 1], vals[:, 0])
i2r.run()

927
test/phonon3/test_spectral_function.py
View File

@ -1,259 +1,620 @@
"""Test spectral_function.py."""
import numpy as np
import pytest
from phono3py import Phono3py
from phono3py.phonon3.spectral_function import SpectralFunction
shifts = [
-0.0049592,
-0.0049592,
-0.0120983,
-0.1226471,
-0.1214069,
-0.1214069,
-0.0051678,
-0.0051678,
-0.0128471,
-0.1224616,
-0.1200362,
-0.1200362,
-0.0055308,
-0.0055308,
-0.0122157,
-0.1093754,
-0.1077399,
-0.1077399,
-0.0037992,
-0.0037992,
-0.0089979,
-0.0955525,
-0.0958995,
-0.0958995,
-0.0034397,
-0.0034397,
-0.0107575,
-0.1068741,
-0.1067815,
-0.1067815,
-0.0017800,
-0.0017800,
-0.0102865,
-0.1348585,
-0.1275650,
-0.1275650,
0.0006728,
0.0006728,
-0.0065349,
-0.2011702,
-0.2015991,
-0.2015991,
0.0021133,
0.0021133,
0.0020353,
-0.0740009,
-0.0833644,
-0.0833644,
0.0037739,
0.0037739,
0.0121357,
0.1597195,
0.1585307,
0.1585307,
0.0026257,
0.0026257,
0.0103523,
0.1626420,
0.1634832,
0.1634832,
-0.0189694,
-0.0188985,
-0.0415773,
-0.0955391,
-0.1180182,
-0.1126508,
-0.0194533,
-0.0191057,
-0.0420358,
-0.0913521,
-0.1140995,
-0.1075009,
-0.0233933,
-0.0219600,
-0.0466734,
-0.0865867,
-0.1086070,
-0.1014454,
-0.0140271,
-0.0150165,
-0.0344515,
-0.0755416,
-0.1018518,
-0.0951606,
-0.0058780,
-0.0089457,
-0.0256867,
-0.0775726,
-0.1070427,
-0.1018654,
-0.0069737,
-0.0092857,
-0.0333909,
-0.1014042,
-0.1320678,
-0.1288315,
-0.0030075,
-0.0060858,
-0.0245855,
-0.1186313,
-0.1963719,
-0.1857004,
0.0058243,
0.0030539,
-0.0049966,
-0.0583228,
-0.0921850,
-0.0893692,
0.0141517,
0.0149365,
0.0312156,
0.0898626,
0.1454759,
0.1347802,
0.0110954,
0.0137260,
0.0427527,
0.1280421,
0.1715647,
0.1648037,
]
spec_funcs = [
-0.0000000,
-0.0000000,
0.0000000,
-0.0000000,
-0.0000000,
-0.0000000,
0.0000165,
0.0000165,
0.0022357,
0.0001249,
0.0001318,
0.0001318,
0.0000027,
0.0000027,
0.0000592,
0.0005056,
0.0004722,
0.0004722,
0.0000016,
0.0000016,
0.0000118,
0.0008887,
0.0008281,
0.0008281,
0.0000001,
0.0000001,
0.0000007,
0.0062806,
0.0053809,
0.0053809,
0.0000003,
0.0000003,
0.0000026,
0.0025466,
0.0035400,
0.0035400,
0.0000001,
0.0000001,
0.0000010,
0.0004469,
0.0002613,
0.0002613,
0.0000001,
0.0000001,
0.0000011,
0.0011874,
0.0012518,
0.0012518,
0.0000000,
0.0000000,
0.0000003,
0.0002964,
0.0003119,
0.0003119,
0.0000000,
0.0000000,
0.0000000,
0.0000000,
0.0000000,
0.0000000,
0.0000000,
-0.0000000,
0.0000000,
0.0000000,
0.0000000,
0.0000000,
0.0032185,
0.0005560,
0.0001434,
0.0001868,
0.0001602,
0.0001670,
0.0000726,
0.0002220,
0.0016122,
0.0004059,
0.0003461,
0.0003024,
0.0000878,
0.0001280,
0.0033720,
0.0027162,
0.0013271,
0.0011427,
0.0000049,
0.0000094,
0.0000892,
0.0137571,
0.0405108,
0.0173674,
0.0000052,
0.0000084,
0.0000567,
0.0005807,
0.0013438,
0.0014025,
0.0000021,
0.0000034,
0.0000405,
0.0003176,
0.0003022,
0.0003523,
0.0000019,
0.0000034,
0.0000235,
0.0003419,
0.0008701,
0.0008436,
0.0000004,
0.0000010,
0.0000162,
0.0001759,
0.0002910,
0.0002978,
0.0000000,
0.0000000,
0.0000000,
0.0000000,
0.0000000,
0.0000000,
]
def test_SpectralFunction(si_pbesol: Phono3py):
@pytest.mark.parametrize("check_bands", [False, True])
def test_SpectralFunction(si_pbesol: Phono3py, check_bands: bool):
"""Spectral function of Si."""
if si_pbesol._make_r0_average:
ref_shifts = [
[
[
-0.00491549,
-0.00513379,
-0.00549296,
-0.00377646,
-0.00342792,
-0.00178271,
0.00063823,
0.00208652,
0.00376214,
0.00262103,
],
[
-0.00491549,
-0.00513379,
-0.00549296,
-0.00377646,
-0.00342792,
-0.00178271,
0.00063823,
0.00208652,
0.00376214,
0.00262103,
],
[
-0.01200352,
-0.01272740,
-0.01213832,
-0.00902171,
-0.01079296,
-0.01033632,
-0.00661888,
0.00196845,
0.01212704,
0.01037479,
],
[
-0.12224881,
-0.12186476,
-0.10950402,
-0.09619987,
-0.10705652,
-0.13503653,
-0.20145401,
-0.07468261,
0.15954608,
0.16311580,
],
[
-0.12117175,
-0.11966157,
-0.10786945,
-0.09635481,
-0.10686396,
-0.12762500,
-0.20163789,
-0.08374266,
0.15834565,
0.16375939,
],
[
-0.12117175,
-0.11966157,
-0.10786945,
-0.09635481,
-0.10686396,
-0.12762500,
-0.20163789,
-0.08374266,
0.15834565,
0.16375939,
],
],
[
[
-0.01895098,
-0.01944799,
-0.02343492,
-0.01391542,
-0.00562335,
-0.00675556,
-0.00299433,
0.00568717,
0.01407410,
0.01103152,
],
[
-0.01883020,
-0.01904414,
-0.02189420,
-0.01497364,
-0.00887001,
-0.00907876,
-0.00600166,
0.00297018,
0.01485332,
0.01364674,
],
[
-0.04158644,
-0.04204489,
-0.04660642,
-0.03449069,
-0.02581911,
-0.03329617,
-0.02458896,
-0.00519089,
0.03119712,
0.04283032,
],
[
-0.09542060,
-0.09131037,
-0.08642350,
-0.07536168,
-0.07744657,
-0.10100751,
-0.11855897,
-0.05851935,
0.08976609,
0.12789279,
],
[
-0.11827973,
-0.11431900,
-0.10875016,
-0.10196855,
-0.10719767,
-0.13236285,
-0.19702133,
-0.09252739,
0.14584477,
0.17195801,
],
[
-0.11277741,
-0.10757643,
-0.10150954,
-0.09524697,
-0.10202478,
-0.12884057,
-0.18556233,
-0.08932224,
0.13482432,
0.16483631,
],
],
]
ref_spec_funcs = [
[
[
0.00000000,
0.00001578,
0.00000272,
0.00000161,
0.00000013,
0.00000032,
0.00000006,
0.00000006,
0.00000001,
0.00000000,
],
[
0.00000000,
0.00001578,
0.00000272,
0.00000161,
0.00000013,
0.00000032,
0.00000006,
0.00000006,
0.00000001,
0.00000000,
],
[
0.00000000,
0.00223977,
0.00005791,
0.00001160,
0.00000066,
0.00000259,
0.00000098,
0.00000112,
0.00000029,
0.00000000,
],
[
0.00000000,
0.00012503,
0.00049470,
0.00089500,
0.00632551,
0.00256627,
0.00044659,
0.00118653,
0.00029733,
0.00000000,
],
[
0.00000000,
0.00013193,
0.00044796,
0.00083448,
0.00540572,
0.00352615,
0.00026154,
0.00125032,
0.00031326,
0.00000000,
],
[
0.00000000,
0.00013193,
0.00044796,
0.00083448,
0.00540572,
0.00352615,
0.00026154,
0.00125032,
0.00031326,
0.00000000,
],
],
[
[
-0.00000000,
0.00320096,
0.00007269,
0.00008693,
0.00000484,
0.00000526,
0.00000203,
0.00000189,
0.00000039,
0.00000000,
],
[
0.00000000,
0.00055197,
0.00022117,
0.00012818,
0.00000952,
0.00000843,
0.00000335,
0.00000334,
0.00000105,
0.00000000,
],
[
0.00000000,
0.00014311,
0.00162453,
0.00335197,
0.00009023,
0.00005696,
0.00004058,
0.00002353,
0.00001610,
0.00000000,
],
[
0.00000000,
0.00018525,
0.00041136,
0.00272557,
0.01393003,
0.00057594,
0.00031515,
0.00034235,
0.00017612,
0.00000000,
],
[
0.00000000,
0.00016156,
0.00034722,
0.00132145,
0.04066875,
0.00134953,
0.00030062,
0.00087157,
0.00029123,
0.00000000,
],
[
-0.00000000,
0.00016722,
0.00030198,
0.00114459,
0.01745510,
0.00141671,
0.00035262,
0.00084328,
0.00029789,
0.00000000,
],
],
]
else:
ref_shifts = [
[
[
-0.00496121,
-0.00517009,
-0.00553453,
-0.00380260,
-0.00343693,
-0.00177772,
0.00067068,
0.00210892,
0.00377279,
0.00262923,
],
[
-0.00496121,
-0.00517009,
-0.00553453,
-0.00380260,
-0.00343693,
-0.00177772,
0.00067068,
0.00210892,
0.00377279,
0.00262923,
],
[
-0.01202453,
-0.01275071,
-0.01219115,
-0.00903023,
-0.01073474,
-0.01031603,
-0.00662244,
0.00195097,
0.01211624,
0.01038809,
],
[
-0.12223984,
-0.12186467,
-0.10941590,
-0.09614195,
-0.10716126,
-0.13519843,
-0.20168604,
-0.07470229,
0.15969340,
0.16315933,
],
[
-0.12114484,
-0.11964957,
-0.10778748,
-0.09630527,
-0.10697739,
-0.12776042,
-0.20180332,
-0.08373516,
0.15847215,
0.16377770,
],
[
-0.12114484,
-0.11964957,
-0.10778748,
-0.09630527,
-0.10697739,
-0.12776042,
-0.20180332,
-0.08373516,
0.15847215,
0.16377770,
],
],
[
[
-0.01893616,
-0.01942744,
-0.02339230,
-0.01392117,
-0.00568286,
-0.00676300,
-0.00298881,
0.00566943,
0.01407270,
0.01103835,
],
[
-0.01882494,
-0.01903756,
-0.02188396,
-0.01496531,
-0.00891242,
-0.00912826,
-0.00600410,
0.00298462,
0.01486886,
0.01365297,
],
[
-0.04155678,
-0.04201981,
-0.04661298,
-0.03446840,
-0.02577765,
-0.03332493,
-0.02460421,
-0.00520459,
0.03117184,
0.04283480,
],
[
-0.09551912,
-0.09141204,
-0.08650838,
-0.07531933,
-0.07736040,
-0.10097208,
-0.11850788,
-0.05857319,
0.08971321,
0.12793090,
],
[
-0.11821481,
-0.11425389,
-0.10865996,
-0.10189830,
-0.10716084,
-0.13231357,
-0.19690540,
-0.09252776,
0.14571718,
0.17189918,
],
[
-0.11276994,
-0.10757084,
-0.10142181,
-0.09519851,
-0.10205844,
-0.12882962,
-0.18549798,
-0.08931099,
0.13476362,
0.16481222,
],
],
]
ref_spec_funcs = [
[
[
0.00000000,
0.00001654,
0.00000271,
0.00000163,
0.00000013,
0.00000032,
0.00000006,
0.00000006,
0.00000001,
0.00000000,
],
[
0.00000000,
0.00001654,
0.00000271,
0.00000163,
0.00000013,
0.00000032,
0.00000006,
0.00000006,
0.00000001,
0.00000000,
],
[
0.00000000,
0.00223584,
0.00005772,
0.00001181,
0.00000067,
0.00000258,
0.00000098,
0.00000112,
0.00000029,
0.00000000,
],
[
0.00000000,
0.00012499,
0.00049591,
0.00088903,
0.00629350,
0.00256216,
0.00044658,
0.00118784,
0.00029727,
0.00000000,
],
[
0.00000000,
0.00013178,
0.00044892,
0.00082915,
0.00537908,
0.00352736,
0.00026142,
0.00125148,
0.00031313,
0.00000000,
],
[
0.00000000,
0.00013178,
0.00044892,
0.00082915,
0.00537908,
0.00352736,
0.00026142,
0.00125148,
0.00031313,
0.00000000,
],
],
[
[
-0.00000000,
0.00320916,
0.00007278,
0.00008659,
0.00000484,
0.00000528,
0.00000202,
0.00000189,
0.00000039,
0.00000000,
],
[
0.00000000,
0.00055185,
0.00022088,
0.00012806,
0.00000942,
0.00000847,
0.00000336,
0.00000334,
0.00000105,
0.00000000,
],
[
0.00000000,
0.00014260,
0.00161534,
0.00335775,
0.00008970,
0.00005681,
0.00004062,
0.00002350,
0.00001611,
0.00000000,
],
[
0.00000000,
0.00018553,
0.00041303,
0.00273911,
0.01389025,
0.00057626,
0.00031509,
0.00034209,
0.00017625,
0.00000000,
],
[
0.00000000,
0.00016153,
0.00034741,
0.00131818,
0.04062696,
0.00134833,
0.00030074,
0.00087080,
0.00029123,
0.00000000,
],
[
-0.00000000,
0.00016730,
0.00030334,
0.00113844,
0.01748363,
0.00141678,
0.00035292,
0.00084285,
0.00029790,
0.00000000,
],
],
]
si_pbesol.mesh_numbers = [9, 9, 9]
if check_bands:
si_pbesol.band_indices = [[4, 5]]
si_pbesol.init_phph_interaction()
sf = SpectralFunction(
si_pbesol.phph_interaction,
@ -266,49 +627,35 @@ def test_SpectralFunction(si_pbesol: Phono3py):
)
sf.run()
# for line in np.swapaxes(sf.spectral_functions, -2, -1).reshape(-1, 6):
# print(("%.7f, " * 6) % tuple(line))
# raise
if check_bands:
np.testing.assert_allclose(
np.array(ref_shifts)[:, [4, 5], :],
sf.shifts[0, 0],
atol=1e-2,
)
np.testing.assert_allclose(
np.array(ref_spec_funcs)[:, [4, 5], :],
sf.spectral_functions[0, 0],
atol=1e-2,
rtol=1e-2,
)
else:
# for line in sf.shifts[0, 0, 0]:
# print("[", ",".join([f"{val:.8f}" for val in line]), "],")
# print("")
# for line in sf.shifts[0, 0, 1]:
# print("[", ",".join([f"{val:.8f}" for val in line]), "],")
np.testing.assert_allclose(
shifts, np.swapaxes(sf.shifts, -2, -1).ravel(), atol=1e-2
)
np.testing.assert_allclose(
spec_funcs,
np.swapaxes(sf.spectral_functions, -2, -1).ravel(),
atol=1e-2,
rtol=1e-2,
)
for line in sf.spectral_functions[0, 0, 0]:
print("[", ",".join([f"{val:.8f}" for val in line]), "],")
print("")
for line in sf.spectral_functions[0, 0, 1]:
print("[", ",".join([f"{val:.8f}" for val in line]), "],")
np.testing.assert_allclose(ref_shifts, sf.shifts[0, 0], atol=1e-2)
np.testing.assert_allclose(
ref_spec_funcs, sf.spectral_functions[0, 0], atol=1e-2, rtol=1e-2
)
def test_SpectralFunction_band_indices(si_pbesol: Phono3py):
"""Spectral function of Si."""
si_pbesol.mesh_numbers = [9, 9, 9]
si_pbesol.band_indices = [[4, 5]]
si_pbesol.init_phph_interaction()
sf = SpectralFunction(
si_pbesol.phph_interaction,
si_pbesol.grid.grg2bzg[[1, 103]],
temperatures=[
300,
],
num_frequency_points=10,
log_level=1,
)
sf.run()
# for line in np.swapaxes(sf.spectral_functions, -2, -1).reshape(-1, 6):
# print(("%.7f, " * 6) % tuple(line))
# raise
np.testing.assert_allclose(
np.reshape(shifts, (-1, 6))[:, [4, 5]],
np.swapaxes(sf.shifts, -2, -1).reshape(-1, 2),
atol=1e-2,
)
np.testing.assert_allclose(
np.reshape(spec_funcs, (-1, 6))[:, [4, 5]],
np.swapaxes(sf.spectral_functions, -2, -1).reshape(-1, 2),
atol=1e-2,
rtol=1e-2,
)
if check_bands:
si_pbesol.band_indices = None