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Update and fix to work with dense-gp-map.

This commit is contained in:
Atsushi Togo 2021-07-19 15:16:20 +09:00
parent 7ac6b918d2
commit 2fbb2bb310
3 changed files with 125 additions and 108 deletions
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6
test/phonon3/test_imag_self_energy.py
View File

@ -144,8 +144,10 @@ def test_imag_self_energy_at_bands(si_pbesol):
si_pbesol.mesh_numbers = [9, 9, 9]
si_pbesol.init_phph_interaction()
gammas_ref = np.reshape([
0.00021553, 0.00021553, 0.00084329, 0.04693498, 0.04388354, 0.04388354,
0.00383646, 0.00494357, 0.02741665, 0.01407101, 0.04133322, 0.03013125],
0.00021553, 0.00021553, 0.00084329,
0.04693498, 0.04388354, 0.04388354,
0.00383646, 0.00494357, 0.02741665,
0.01407101, 0.04133322, 0.03013125],
(2, -1))
for i, grgp in enumerate((1, 103)):
_fpoints, _gammas = si_pbesol.run_imag_self_energy(

223
test/phonon3/test_real_self_energy.py
View File

@ -1,3 +1,4 @@
"""Test for real_self_energy.py."""
import numpy as np
from phono3py.phonon3.real_self_energy import ImagToReal
@ -22,114 +23,119 @@ si_pbesol_Delta_fps = [[-0.00576660, -0.00594616, -0.00840087, -0.00960344,
# imag-self-energy Si-PBEsol 50x50x50 gp=5, bi=4, 101 points, 300K
im_part = [
[0.00000000, 0.00000000, -0.00000000, -0.17502231, 0.15346111, -0.17945834],
[0.30692220, 0.01806856, 0.30692220, -0.16920492, 0.46038331, -0.16365925],
[0.61384440, 0.01589160, 0.61384440, -0.16212453, 0.76730551, -0.16255142],
[0.92076670, 0.02380339, 0.92076670, -0.15566180, 1.07422781, -0.14846963],
[1.22768890, 0.01315187, 1.22768890, -0.15157188, 1.38115001, -0.15255014],
[1.53461110, 0.01241287, 1.53461110, -0.15413573, 1.68807221, -0.15661242],
[1.84153330, 0.01655055, 1.84153330, -0.15569954, 1.99499441, -0.15674342],
[2.14845550, 0.01969602, 2.14845550, -0.15564923, 2.30191661, -0.15637907],
[2.45537780, 0.02252765, 2.45537780, -0.15531174, 2.60883891, -0.15625306],
[2.76230000, 0.02691930, 2.76230000, -0.15365292, 2.91576111, -0.15201740],
[3.06922220, 0.02475023, 3.06922220, -0.15309757, 3.22268331, -0.15454755],
[3.37614440, 0.02532607, 3.37614440, -0.15651778, 3.52960551, -0.16175600],
[3.68306660, 0.03602159, 3.68306660, -0.15865515, 3.83652771, -0.16182615],
[3.98998880, 0.05106424, 3.98998880, -0.15232719, 4.14344991, -0.14636197],
[4.29691110, 0.04942215, 4.29691110, -0.14286877, 4.45037221, -0.13884419],
[4.60383330, 0.04743276, 4.60383330, -0.13616044, 4.75729441, -0.13070861],
[4.91075550, 0.03704510, 4.91075550, -0.13451543, 5.06421661, -0.13595808],
[5.21767770, 0.03753973, 5.21767770, -0.13618869, 5.37113881, -0.13567135],
[5.52459990, 0.03459364, 5.52459990, -0.13779247, 5.67806101, -0.13908850],
[5.83152220, 0.03271319, 5.83152220, -0.14253431, 5.98498331, -0.14723358],
[6.13844440, 0.03745922, 6.13844440, -0.14893067, 6.29190551, -0.15626936],
[6.44536660, 0.05559848, 6.44536660, -0.14810882, 6.59882771, -0.14526573],
[6.75228880, 0.05867653, 6.75228880, -0.14097793, 6.90574991, -0.13755625],
[7.05921100, 0.05604704, 7.05921100, -0.13717411, 7.21267211, -0.13652728],
[7.36613330, 0.05504001, 7.36613330, -0.13726128, 7.51959441, -0.13874339],
[7.67305550, 0.05652625, 7.67305550, -0.13993408, 7.82651661, -0.14408372],
[7.97997770, 0.06240436, 7.97997770, -0.14576140, 8.13343881, -0.15820101],
[8.28689990, 0.10092140, 8.28689990, -0.13696233, 8.44036101, -0.12619055],
[8.59382210, 0.10902384, 8.59382210, -0.10873717, 8.74728321, -0.08703708],
[8.90074440, 0.08072530, 8.90074440, -0.09038381, 9.05420551, -0.08352097],
[9.20766660, 0.06583828, 9.20766660, -0.08754704, 9.36112771, -0.08530118],
[9.51458880, 0.05922221, 9.51458880, -0.08677909, 9.66804991, -0.08380690],
[9.82151100, 0.05210708, 9.82151100, -0.08538955, 9.97497211, -0.08201858],
[10.12843320, 0.04195877, 10.12843320, -0.08628698, 10.28189431, -0.08605125],
[10.43535540, 0.03640973, 10.43535540, -0.08926293, 10.58881651, -0.08922281],
[10.74227770, 0.03161926, 10.74227770, -0.09229747, 10.89573881, -0.09260320],
[11.04919990, 0.02747982, 11.04919990, -0.09559236, 11.20266101, -0.09607112],
[11.35612210, 0.02331264, 11.35612210, -0.09941310, 11.50958321, -0.10042705],
[11.66304430, 0.01934637, 11.66304430, -0.10433882, 11.81650541, -0.10655268],
[11.96996650, 0.01742919, 11.96996650, -0.10999070, 12.12342761, -0.11254137],
[12.27688880, 0.01642395, 12.27688880, -0.11579515, 12.43034991, -0.11881080],
[12.58381100, 0.01653080, 12.58381100, -0.12181202, 12.73727211, -0.12539373],
[12.89073320, 0.01847230, 12.89073320, -0.12752746, 13.04419431, -0.13095792],
[13.19765540, 0.02112150, 13.19765540, -0.13254545, 13.35111651, -0.13587267],
[13.50457760, 0.02444066, 13.50457760, -0.13690465, 13.65803871, -0.14001936],
[13.81149990, 0.02829078, 13.81149990, -0.14042046, 13.96496101, -0.14291648],
[14.11842210, 0.03131753, 14.11842210, -0.14355821, 14.27188321, -0.14629683],
[14.42534430, 0.03485810, 14.42534430, -0.14675759, 14.57880541, -0.14956490],
[14.73226650, 0.03861495, 14.73226650, -0.15008451, 14.88572761, -0.15333389],
[15.03918870, 0.04245030, 15.03918870, -0.15501100, 15.19264981, -0.16252591],
[15.34611090, 0.06057473, 15.34611090, -0.15505840, 15.49957201, -0.15479515],
[15.65303320, 0.07274080, 15.65303320, -0.14431515, 15.80649431, -0.13469340],
[15.95995540, 0.06258294, 15.95995540, -0.13462767, 16.11341651, -0.13055151],
[16.26687760, 0.05477421, 16.26687760, -0.13242231, 16.42033871, -0.13011069],
[16.57379980, 0.04595002, 16.57379980, -0.13487523, 16.72726091, -0.13657130],
[16.88072200, 0.04328879, 16.88072200, -0.13971552, 17.03418311, -0.14108667],
[17.18764430, 0.03989395, 17.18764430, -0.14502441, 17.34110541, -0.14719684],
[17.49456650, 0.03510881, 17.49456650, -0.15404092, 17.64802761, -0.16178730],
[17.80148870, 0.04248327, 17.80148870, -0.16350350, 17.95494981, -0.16997033],
[18.10841090, 0.05566754, 18.10841090, -0.16498797, 18.26187201, -0.16267822],
[18.41533310, 0.05322413, 18.41533310, -0.16315793, 18.56879421, -0.16185245],
[18.72225540, 0.04584598, 18.72225540, -0.16728464, 18.87571651, -0.17091468],
[19.02917760, 0.04431502, 19.02917760, -0.17583217, 19.18263871, -0.18086609],
[19.33609980, 0.04542894, 19.33609980, -0.18531039, 19.48956091, -0.19116259],
[19.64302200, 0.04833528, 19.64302200, -0.19528564, 19.79648311, -0.20199495],
[19.94994420, 0.05347985, 19.94994420, -0.20533785, 20.10340531, -0.21233040],
[20.25686650, 0.05998606, 20.25686650, -0.21513590, 20.41032761, -0.22255508],
[20.56378870, 0.06858559, 20.56378870, -0.22407308, 20.71724981, -0.23055675],
[20.87071090, 0.07553732, 20.87071090, -0.23316286, 21.02417201, -0.24196281],
[21.17763310, 0.09064383, 21.17763310, -0.23840032, 21.33109421, -0.23806037],
[21.48455530, 0.08270184, 21.48455530, -0.24767121, 21.63801641, -0.25937673],
[21.79147750, 0.09072967, 21.79147750, -0.26600436, 21.94493861, -0.27938536],
[22.09839980, 0.10259460, 22.09839980, -0.28592152, 22.25186091, -0.30267109],
[22.40532200, 0.12101333, 22.40532200, -0.30840412, 22.55878311, -0.32971565],
[22.71224420, 0.15177729, 22.71224420, -0.33072803, 22.86570531, -0.35359688],
[23.01916640, 0.19181153, 23.01916640, -0.35054553, 23.17262751, -0.37699712],
[23.32608860, 0.24848809, 23.32608860, -0.36598088, 23.47954971, -0.39807450],
[23.63301090, 0.34499595, 23.63301090, -0.35876330, 23.78647201, -0.37855123],
[23.93993310, 0.49327447, 23.93993310, -0.26831457, 24.09339421, -0.17409299],
[24.24685530, 0.40006724, 24.24685530, -0.17140614, 24.40031641, -0.13889293],
[24.55377750, 0.34760851, 24.55377750, -0.14783974, 24.70723861, -0.13412952],
[24.86069970, 0.30317216, 24.86069970, -0.15888409, 25.01416081, -0.17963238],
[25.16762200, 0.33322578, 25.16762200, -0.17167226, 25.32108311, -0.17415734],
[25.47454420, 0.35144904, 25.47454420, -0.16212651, 25.62800531, -0.15536503],
[25.78146640, 0.35148009, 25.78146640, -0.15035690, 25.93492751, -0.14583107],
[26.08838860, 0.34905833, 26.08838860, -0.14376190, 26.24184971, -0.13879909],
[26.39531080, 0.33465253, 26.39531080, -0.14717542, 26.54877191, -0.14970062],
[26.70223310, 0.31456139, 26.70223310, -0.17194816, 26.85569421, -0.18987552],
[27.00915530, 0.29131735, 27.00915530, -0.23704431, 27.16261641, -0.29398685],
[27.31607750, 0.27077320, 27.31607750, -0.41396317, 27.46953861, -0.69109183],
[27.62299970, 0.94365766, 27.62299970, -0.36884202, 27.77646081, -0.20261848],
[27.92992190, 0.91472686, 27.92992190, -0.10951941, 28.08338301, -0.03652445],
[28.23684410, 0.95154463, 28.23684410, 0.06420057, 28.39030521, 0.15966223],
[28.54376640, 0.92964660, 28.54376640, 0.23570425, 28.69722751, 0.32280986],
[28.85068860, 0.93839909, 28.85068860, 0.43903796, 29.00414971, 0.61423452],
[29.15761080, 0.74652306, 29.15761080, 0.65024262, 29.31107191, 0.83571262],
[29.46453300, 0.34728541, 29.46453300, 0.69271590, 29.61799411, 0.68733525],
[29.77145520, 0.22582690, 29.77145520, 0.61472084, 29.92491631, 0.61177020],
[30.07837750, 0.13978699, 30.07837750, 0.55787878, 30.23183861, 0.55917305],
[30.38529970, 0.04681884, 30.38529970, 0.49416084, 30.53876081, 0.47067328],
[30.69222190, 0.00000000, 30.69222190, 0.41736574, 30.84568301, 0.38214163]]
[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]]
def test_real_self_energy_with_band_indices(si_pbesol):
"""Real part of self energy spectrum of Si.
* at frequencies of band indices.
"""
si_pbesol.mesh_numbers = [9, 9, 9]
si_pbesol.init_phph_interaction()
_, delta = si_pbesol.run_real_self_energy(
[1, 103],
si_pbesol.grid.grg2bzg[[1, 103]],
[300, ],
write_hdf5=False,
frequency_points_at_bands=True)
@ -137,11 +143,16 @@ def test_real_self_energy_with_band_indices(si_pbesol):
def test_real_self_energy_with_frequency_points(si_pbesol):
"""Real part of self energy spectrum of Si.
* specified frquency points
"""
si_pbesol.mesh_numbers = [9, 9, 9]
si_pbesol.init_phph_interaction()
frequency_points = [1.469947, 3.085309, 14.997187, 15.129080]
fps, delta = si_pbesol.run_real_self_energy(
[1, 103],
si_pbesol.grid.grg2bzg[[1, 103]],
[300, ],
frequency_points=frequency_points,
write_hdf5=False,
@ -159,7 +170,8 @@ def test_real_self_energy_with_frequency_points(si_pbesol):
# print("".join("%.8f, " % s for s in b))
def test_RealToImag():
def test_ImagToReal():
"""Test ImagToReal class (Kramers–Kronig relation)."""
vals = np.array(im_part)
i2r = ImagToReal(vals[:, 1], vals[:, 0])
i2r.run()
@ -172,7 +184,8 @@ def test_RealToImag():
# vals[:, 0], vals[:, 1],
# pick_one_freqs, pick_one_vals,
# half_shift_freqs, half_shift_vals):
# print("[%.8f, %.8f, %.8f, %.8f, %.8f, %.8f]," % (f, im, f1, re1, f2, re2))
# print("[%.7f, %.7f, %.7f, %.7f, %.7f, %.7f],"
# % (f, im, f1, re1, f2, re2))
np.testing.assert_allclose(vals[:, 2], pick_one_freqs, atol=1e-5)
np.testing.assert_allclose(vals[:, 3], pick_one_vals, atol=1e-5)
np.testing.assert_allclose(vals[:, 4], half_shift_freqs, atol=1e-5)

4
test/phonon3/test_spectral_function.py
View File

@ -1,3 +1,4 @@
"""Test spectral_function.py."""
import numpy as np
from phono3py.phonon3.spectral_function import SpectralFunction
@ -47,10 +48,11 @@ spec_funcs = [
def test_SpectralFunction(si_pbesol):
"""Spectral function of Si."""
si_pbesol.mesh_numbers = [9, 9, 9]
si_pbesol.init_phph_interaction()
sf = SpectralFunction(si_pbesol.phph_interaction,
[1, 103],
si_pbesol.grid.grg2bzg[[1, 103]],
temperatures=[300, ],
num_frequency_points=10,
log_level=1)