mirror of
https://github.com/triqs/dft_tools
synced 2024-09-02 01:03:42 +02:00
Rearranged and fixed some tests
First of all, suite '_plotools' is now split into three separate suites '_plotools', '_proj_shell', '_proj_group', following the changes made into the structure of the code. Second, the two tests in 'test_projshells.py' have been fixed to conform to the recent modifications in the code and input files.
This commit is contained in:
parent
401d416d4d
commit
f994b82704
@ -1,10 +0,0 @@
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density matrix: [[[[ 2.71066432e-01 -1.07856040e-02 9.07814858e-03 -2.60324510e-01
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-2.14321077e-09]
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[ -1.07856040e-02 2.97099774e-01 9.52322235e-02 -1.38848431e-02
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-1.97357976e-01]
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[ 9.07814858e-03 9.52322235e-02 1.42730494e-01 4.53909162e-03
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-4.31946315e-02]
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[ -2.60324510e-01 -1.38848431e-02 4.53909162e-03 2.95736883e-01
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4.02728377e-02]
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[ -2.14321077e-09 -1.97357976e-01 -4.31946315e-02 4.02728377e-02
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2.35328545e-01]]]]
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@ -1,115 +0,0 @@
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pars: {'ion_list': array([0]), 'user_index': 1, 'lshell': 2}
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3 8
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1 (2.5198055198e-08+0j)
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2 (2.51956215891e-08+0j)
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3 (-1.39707700703e-12+0j)
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4 (2.51956464581e-08+0j)
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5 (-9.58669992349e-14+0j)
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1 (0.423249542713+0j)
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2 (0.441459685564+0j)
|
||||
3 (5.45383349593e-10+0j)
|
||||
4 (0.441459536552+0j)
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5 (-5.07696386694e-15+0j)
|
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1 (-0.624317586422+0j)
|
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2 (0.299283236265+0j)
|
||||
3 (3.00651912255e-08+0j)
|
||||
4 (0.299281418324+0j)
|
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5 (-5.44629513472e-14+0j)
|
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1 (-2.9753928743e-07+0j)
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2 (-0.495364636183+0j)
|
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3 (1.61749496311e-14+0j)
|
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4 (0.495365083218+0j)
|
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5 (2.86656725024e-08+0j)
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1 (2.31630860326e-12+0j)
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2 (-2.07712407274e-08+0j)
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3 (6.79555596435e-05+0j)
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4 (2.07689296872e-08+0j)
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5 (-0.686951518059+0j)
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1 (-2.55608547661e-08+0j)
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2 (1.27339729872e-08+0j)
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3 (-0.749936163425+0j)
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4 (1.27377095538e-08+0j)
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5 (-6.18639533059e-05+0j)
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3 8
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1 (-7.42354511196e-10+0j)
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2 (-0.407458901405+0j)
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3 (-0.132825627923+0j)
|
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4 (-1.12258624618e-09+0j)
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5 (0.230060741305+0j)
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1 (-0.529840826988+0j)
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2 (1.02242869726e-09+0j)
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3 (1.47169805231e-08+0j)
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4 (0.529840826988+0j)
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5 (8.58095106082e-09+0j)
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1 (-5.59593660299e-09+0j)
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2 (-0.46026712656+0j)
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3 (-0.189698129892+0j)
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4 (-3.64733043767e-09+0j)
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5 (0.328566819429+0j)
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1 (-5.92653073284e-08+0j)
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2 (-0.511403858662+0j)
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3 (0.342116594315+0j)
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4 (-5.81566510505e-08+0j)
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5 (-0.592563331127+0j)
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1 (9.17969966707e-09+0j)
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2 (3.7528921637e-10+0j)
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3 (0.743389487267+0j)
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4 (-7.80711495452e-09+0j)
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5 (0.429196119308+0j)
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1 (-0.60352396965+0j)
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2 (5.06060757743e-07+0j)
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3 (1.02901012156e-07+0j)
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4 (-0.60352396965+0j)
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5 (-1.76288821763e-07+0j)
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3 7
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1 (-0.157831609249+0j)
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2 (0.157831639051+0j)
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3 (1.93573299612e-08+0j)
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4 (0.157831639051+0j)
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5 (5.40782289825e-14+0j)
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1 (-1.07380124348e-07+0j)
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2 (-0.227066069841+0j)
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3 (-1.22580686934e-07+0j)
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4 (0.227065965533+0j)
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5 (0.299297988415+0j)
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1 (0.115845791996+0j)
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2 (0.057922616601+0j)
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3 (0.13223952055+0j)
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4 (0.0579231306911+0j)
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5 (3.36705625159e-07+0j)
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1 (0.159106343985+0j)
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2 (0.0795532241464+0j)
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3 (-0.240490317345+0j)
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4 (0.0795530825853+0j)
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5 (1.18692518924e-07+0j)
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1 (3.98122104173e-08+0j)
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2 (-0.241537705064+0j)
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3 (-6.01558127755e-08+0j)
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4 (0.241537734866+0j)
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5 (-0.421558618546+0j)
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3 7
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1 (7.91286647317e-10+0j)
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2 (3.03037844818e-10+0j)
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3 (0.204362645745+0j)
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4 (4.89190632447e-10+0j)
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5 (-0.353966474533+0j)
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1 (9.13699960137e-09+0j)
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2 (1.0438577086e-10+0j)
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3 (-0.42577791214+0j)
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4 (-6.95880419954e-09+0j)
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5 (-0.245822981+0j)
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1 (0.368288576603+0j)
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2 (1.67113629601e-08+0j)
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3 (-1.44080747333e-10+0j)
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4 (0.365979760885+0j)
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5 (1.25375620996e-09+0j)
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1 (0.365983724594+0j)
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2 (-2.74820233237e-09+0j)
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3 (1.77222470032e-09+0j)
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4 (-0.368292748928+0j)
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5 (7.90098320103e-10+0j)
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1 (-3.99936368467e-08+0j)
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2 (0.546248733997+0j)
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3 (-2.91795543284e-09+0j)
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4 (-2.16134438347e-07+0j)
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5 (1.55786352707e-08+0j)
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@ -1,86 +0,0 @@
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import numpy as np
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import vaspio
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import elstruct
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from inpconf import ConfigParameters
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from plotools import select_bands, ProjectorShell
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import mytest
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################################################################################
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#
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# TestProjectorShell
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#
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################################################################################
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class TestProjectorShell(mytest.MyTestCase):
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"""
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Class:
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ProjectorShell(sh_pars, proj_raw)
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Scenarios:
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- compare output for a correct input
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- test density matrix
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"""
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# Scenario 1
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def test_example(self):
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conf_file = 'example.cfg'
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pars = ConfigParameters(conf_file)
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pars.parse_input()
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vasp_data = vaspio.VaspData('./')
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efermi = vasp_data.doscar.efermi
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eigvals = vasp_data.eigenval.eigs - efermi
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emin = pars.groups[0]['emin']
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emax = pars.groups[0]['emax']
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ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
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proj_sh = ProjectorShell(pars.shells[0], vasp_data.plocar.plo)
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proj_sh.select_projectors(ib_win, nb_min, nb_max)
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testout = 'projshells.out.test'
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nion, ns, nk, nlm, nbtot = proj_sh.proj_win.shape
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with open(testout, 'wt') as f:
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f.write("pars: %s\n"%(pars.shells[0]))
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for ion in xrange(nion):
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for isp in xrange(ns):
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for ik in xrange(nk):
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ib1 = ib_win[ik, 0, 0]
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ib2 = ib_win[ik, 0, 1]
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f.write("%i %i\n"%(ib1, ib2))
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for ib in xrange(ib2 - nb_min + 1):
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for ilm in xrange(nlm):
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p = proj_sh.proj_win[ion, isp, ik, ilm, ib]
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f.write("%5i %s\n"%(ilm+1, p))
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expected_file = 'projshells.out'
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self.assertFileEqual(testout, expected_file)
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# Scenario 2
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def test_dens_mat(self):
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conf_file = 'example.cfg'
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pars = ConfigParameters(conf_file)
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pars.parse_input()
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vasp_data = vaspio.VaspData('./')
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el_struct = elstruct.ElectronicStructure(vasp_data)
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efermi = el_struct.efermi
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eigvals = el_struct.eigvals - efermi
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emin = pars.groups[0]['emin']
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emax = pars.groups[0]['emax']
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ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
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proj_sh = ProjectorShell(pars.shells[0], vasp_data.plocar.plo)
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proj_sh.select_projectors(ib_win, nb_min, nb_max)
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dens_mat = proj_sh.density_matrix(el_struct)
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print dens_mat
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testout = 'densmat.out.test'
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with open(testout, 'wt') as f:
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f.write("density matrix: %s\n"%(dens_mat))
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expected_file = 'densmat.out'
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self.assertFileEqual(testout, expected_file)
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2
python/vasp/test/_proj_group/.gitignore
vendored
Normal file
2
python/vasp/test/_proj_group/.gitignore
vendored
Normal file
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*.pyc
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*.test
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5
python/vasp/test/_proj_group/rpath.py
Normal file
5
python/vasp/test/_proj_group/rpath.py
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r"""
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The sole role of this module is to determine the current path by
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examining rpath.__file__.
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"""
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pass
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1
python/vasp/test/_proj_group/runtest.sh
Executable file
1
python/vasp/test/_proj_group/runtest.sh
Executable file
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PYTHONPATH=../..:../../../../c:$PYTHONPATH python $1
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10
python/vasp/test/_proj_group/test_all.py
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10
python/vasp/test/_proj_group/test_all.py
Normal file
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r"""
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Test suite for module `plotools`.
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"""
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import unittest
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if __name__ == '__main__':
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suite = unittest.TestLoader().discover('./')
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unittest.TextTestRunner(verbosity=2, buffer=True).run(suite)
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# unittest.TextTestRunner(verbosity=2, buffer=False).run(suite)
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2
python/vasp/test/_proj_shell/.gitignore
vendored
Normal file
2
python/vasp/test/_proj_shell/.gitignore
vendored
Normal file
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*.pyc
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*.test
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0
python/vasp/test/_proj_shell/__init__.py
Normal file
0
python/vasp/test/_proj_shell/__init__.py
Normal file
10
python/vasp/test/_proj_shell/densmat.out
Normal file
10
python/vasp/test/_proj_shell/densmat.out
Normal file
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density matrix: [[[[ 0.48051804 -0.0005949 0.00000482 -0.00058151 -0.00000012]
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[-0.0005949 0.48106567 0.00000231 0.00070572 -0.00001428]
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[ 0.00000482 0.00000231 0.22376447 0.00000212 0. ]
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[-0.00058151 0.00070572 0.00000212 0.48455262 0.00001417]
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[-0.00000012 -0.00001428 0. 0.00001417 0.22394773]]]]
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overlap matrix: [[[[ 0.88283208 -0. 0. 0.00000001 -0.00000001]
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[-0. 0.8828321 -0. 0.00000001 -0. ]
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[ 0. -0. 0.48099651 -0. -0.00000001]
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[ 0.00000001 0.00000001 -0. 0.8828321 -0. ]
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[-0.00000001 -0. -0.00000001 -0. 0.48082539]]]]
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7
python/vasp/test/_proj_shell/example.cfg
Normal file
7
python/vasp/test/_proj_shell/example.cfg
Normal file
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[Shell 1]
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LSHELL = 2
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IONS = 2
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EWINDOW = -10.0 4.0
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56
python/vasp/test/_proj_shell/mytest.py
Normal file
56
python/vasp/test/_proj_shell/mytest.py
Normal file
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r"""
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Module defining a custom TestCase with extra functionality.
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"""
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import unittest
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import numpy as np
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import difflib
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class MyTestCase(unittest.TestCase):
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"""
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Custom TestCase class supporting additional equality checks:
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- numpy array equality
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- file equality
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"""
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def __init__(self, *args, **kwargs):
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"""
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Initializes a custom equality function for comparing numpy arrays.
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"""
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super(MyTestCase, self).__init__(*args, **kwargs)
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self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal)
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def is_arrays_equal(self, arr1, arr2, msg=None):
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"""
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Raises self.failureException is arrays arr1 and arr2
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are not equal.
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"""
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if not np.allclose(arr1, arr2):
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raise self.failureException(msg)
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def assertFileEqual(self, file1, file2):
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"""
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Compares two files using difflib.
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Empty lines are ignored.
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Files are assumed to be relatively small;
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the data is truncated for files larger than MAX_SIZE bytes.
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"""
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MAX_SIZE = 100000
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with open(file1, 'r') as f1:
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str1 = f1.read(MAX_SIZE)
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with open(file2, 'r') as f2:
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str2 = f2.read(MAX_SIZE)
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#
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# Make a diff
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#
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# Remove empty lines
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lstr1 = filter(lambda s: s.strip() != '', str1.splitlines(True))
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lstr2 = filter(lambda s: s.strip() != '', str2.splitlines(True))
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# diff
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delta = difflib.unified_diff(lstr1, lstr2)
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# combine delta's to a string
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diff = ''.join(delta)
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# if 'diff' is non-empty, files are different
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if diff:
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return self.fail("Files '%s' and '%s' differ"%(file1, file2))
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|
507
python/vasp/test/_proj_shell/one_site/DOSCAR
Normal file
507
python/vasp/test/_proj_shell/one_site/DOSCAR
Normal file
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5 5 0 1
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0.1133347E+02 0.3841000E-09 0.3841000E-09 0.3841000E-09 0.4000000E-15
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1.000000000000000E-004
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CAR
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unknown system
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13.00000000 -2.00000000 501 5.60220911 1.00000000
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-2.000 0.0000E+00 0.2000E+02
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-1.970 0.0000E+00 0.2000E+02
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||||
-1.940 0.0000E+00 0.2000E+02
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-1.910 0.0000E+00 0.2000E+02
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||||
-1.880 0.0000E+00 0.2000E+02
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-1.850 0.0000E+00 0.2000E+02
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||||
-1.820 0.0000E+00 0.2000E+02
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||||
-1.790 0.0000E+00 0.2000E+02
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||||
-1.760 0.0000E+00 0.2000E+02
|
||||
-1.730 0.0000E+00 0.2000E+02
|
||||
-1.700 0.0000E+00 0.2000E+02
|
||||
-1.670 0.0000E+00 0.2000E+02
|
||||
-1.640 0.0000E+00 0.2000E+02
|
||||
-1.610 0.0000E+00 0.2000E+02
|
||||
-1.580 0.0000E+00 0.2000E+02
|
||||
-1.550 0.0000E+00 0.2000E+02
|
||||
-1.520 0.0000E+00 0.2000E+02
|
||||
-1.490 0.0000E+00 0.2000E+02
|
||||
-1.460 0.0000E+00 0.2000E+02
|
||||
-1.430 0.0000E+00 0.2000E+02
|
||||
-1.400 0.0000E+00 0.2000E+02
|
||||
-1.370 0.0000E+00 0.2000E+02
|
||||
-1.340 0.0000E+00 0.2000E+02
|
||||
-1.310 0.0000E+00 0.2000E+02
|
||||
-1.280 0.0000E+00 0.2000E+02
|
||||
-1.250 0.1286E+02 0.2028E+02
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||||
-1.220 0.2039E+02 0.2078E+02
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||||
-1.190 0.5387E+01 0.2099E+02
|
||||
-1.160 0.4965E+01 0.2114E+02
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||||
-1.130 0.4499E+01 0.2128E+02
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||||
-1.100 0.3989E+01 0.2141E+02
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||||
-1.070 0.3434E+01 0.2152E+02
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||||
-1.040 0.2835E+01 0.2162E+02
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||||
-1.010 0.2192E+01 0.2169E+02
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||||
-0.980 0.1505E+01 0.2175E+02
|
||||
-0.950 0.7727E+00 0.2178E+02
|
||||
-0.920 0.5368E+00 0.2180E+02
|
||||
-0.890 0.5084E+00 0.2182E+02
|
||||
-0.860 0.4808E+00 0.2183E+02
|
||||
-0.830 0.4540E+00 0.2184E+02
|
||||
-0.800 0.4279E+00 0.2186E+02
|
||||
-0.770 0.4026E+00 0.2187E+02
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||||
-0.740 0.1900E+02 0.2211E+02
|
||||
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|
||||
8.800 0.9496E+00 0.4583E+02
|
||||
8.830 0.9707E+00 0.4586E+02
|
||||
8.860 0.9915E+00 0.4589E+02
|
||||
8.890 0.1012E+01 0.4592E+02
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
10.930 0.2354E+01 0.4899E+02
|
||||
10.960 0.2448E+01 0.4906E+02
|
||||
10.990 0.2540E+01 0.4914E+02
|
||||
11.020 0.2629E+01 0.4922E+02
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
11.950 0.5650E+01 0.5319E+02
|
||||
11.980 0.5583E+01 0.5336E+02
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
12.160 0.2503E+00 0.5402E+02
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
12.580 0.3241E+01 0.5452E+02
|
||||
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|
||||
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|
||||
12.670 0.4341E+01 0.5486E+02
|
||||
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|
||||
12.730 0.4993E+01 0.5514E+02
|
||||
12.760 0.5295E+01 0.5530E+02
|
||||
12.790 0.5580E+01 0.5546E+02
|
||||
12.820 0.5533E+01 0.5641E+02
|
||||
12.850 0.1118E+02 0.5666E+02
|
||||
12.880 0.1771E+02 0.5709E+02
|
||||
12.910 0.1928E+02 0.5766E+02
|
||||
12.940 0.3378E+00 0.5811E+02
|
||||
12.970 0.3671E+00 0.5812E+02
|
||||
13.000 0.3957E+00 0.5813E+02
|
924
python/vasp/test/_proj_shell/one_site/EIGENVAL
Normal file
924
python/vasp/test/_proj_shell/one_site/EIGENVAL
Normal file
@ -0,0 +1,924 @@
|
||||
5 5 1 1
|
||||
0.1133347E+02 0.3841000E-09 0.3841000E-09 0.3841000E-09 0.4000000E-15
|
||||
1.000000000000000E-004
|
||||
CAR
|
||||
unknown system
|
||||
39 27 32
|
||||
|
||||
0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3703704E-01
|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
19 2.999365 1.000000
|
||||
20 4.411145 1.090258
|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
|
||||
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|
||||
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||||
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|
||||
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|
||||
|
||||
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
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|
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|
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|
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|
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
194
python/vasp/test/_proj_shell/one_site/IBZKPT
Normal file
194
python/vasp/test/_proj_shell/one_site/IBZKPT
Normal file
@ -0,0 +1,194 @@
|
||||
Automatically generated mesh
|
||||
27
|
||||
Reciprocal lattice
|
||||
0.00000000000000 0.00000000000000 0.00000000000000 1
|
||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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|
||||
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|
||||
0.00000000000000 0.33333333333333 0.33333333333333 1
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
Tetrahedra
|
||||
162 0.00617283950617
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||||
1 1 2 5 10
|
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1 1 4 5 10
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
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|
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
1 8 13 14 17
|
||||
1 8 13 16 17
|
||||
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|
||||
1 5 8 9 14
|
||||
1 8 9 14 17
|
||||
1 6 9 14 15
|
||||
1 9 14 15 18
|
||||
1 9 14 17 18
|
||||
1 4 6 7 15
|
||||
1 6 7 9 15
|
||||
1 7 9 15 18
|
||||
1 4 7 13 15
|
||||
1 7 13 15 16
|
||||
1 7 15 16 18
|
||||
1 2 7 8 16
|
||||
1 1 2 7 16
|
||||
1 1 2 10 16
|
||||
1 2 8 16 17
|
||||
1 2 11 16 17
|
||||
1 2 10 11 16
|
||||
1 3 8 9 17
|
||||
1 2 3 8 17
|
||||
1 2 3 11 17
|
||||
1 3 9 17 18
|
||||
1 3 12 17 18
|
||||
1 3 11 12 17
|
||||
1 1 7 9 18
|
||||
1 1 3 9 18
|
||||
1 1 3 12 18
|
||||
1 1 7 16 18
|
||||
1 1 10 16 18
|
||||
1 1 10 12 18
|
||||
1 10 11 14 19
|
||||
1 10 13 14 19
|
||||
1 13 14 19 22
|
||||
1 11 14 19 20
|
||||
1 14 19 20 23
|
||||
1 14 19 22 23
|
||||
1 11 12 15 20
|
||||
1 11 14 15 20
|
||||
1 14 15 20 23
|
||||
1 12 15 20 21
|
||||
1 15 20 21 24
|
||||
1 15 20 23 24
|
||||
1 10 12 13 21
|
||||
1 12 13 15 21
|
||||
1 13 15 21 24
|
||||
1 10 13 19 21
|
||||
1 13 19 21 22
|
||||
1 13 21 22 24
|
||||
1 13 14 17 22
|
||||
1 13 16 17 22
|
||||
1 16 17 22 25
|
||||
1 14 17 22 23
|
||||
1 17 22 23 26
|
||||
1 17 22 25 26
|
||||
1 14 15 18 23
|
||||
1 14 17 18 23
|
||||
1 17 18 23 26
|
||||
1 15 18 23 24
|
||||
1 18 23 24 27
|
||||
1 18 23 26 27
|
||||
1 13 15 16 24
|
||||
1 15 16 18 24
|
||||
1 16 18 24 27
|
||||
1 13 16 22 24
|
||||
1 16 22 24 25
|
||||
1 16 24 25 27
|
||||
1 11 16 17 25
|
||||
1 10 11 16 25
|
||||
1 10 11 19 25
|
||||
1 11 17 25 26
|
||||
1 11 20 25 26
|
||||
1 11 19 20 25
|
||||
1 12 17 18 26
|
||||
1 11 12 17 26
|
||||
1 11 12 20 26
|
||||
1 12 18 26 27
|
||||
1 12 21 26 27
|
||||
1 12 20 21 26
|
||||
1 10 16 18 27
|
||||
1 10 12 18 27
|
||||
1 10 12 21 27
|
||||
1 10 16 25 27
|
||||
1 10 19 25 27
|
||||
1 10 19 21 27
|
||||
1 1 19 20 23
|
||||
1 1 19 22 23
|
||||
1 1 4 22 23
|
||||
1 1 2 20 23
|
||||
1 1 2 5 23
|
||||
1 1 4 5 23
|
||||
1 2 20 21 24
|
||||
1 2 20 23 24
|
||||
1 2 5 23 24
|
||||
1 2 3 21 24
|
||||
1 2 3 6 24
|
||||
1 2 5 6 24
|
||||
1 3 19 21 22
|
||||
1 3 21 22 24
|
||||
1 3 6 22 24
|
||||
1 1 3 19 22
|
||||
1 1 3 4 22
|
||||
1 3 4 6 22
|
||||
1 4 22 23 26
|
||||
1 4 22 25 26
|
||||
1 4 7 25 26
|
||||
1 4 5 23 26
|
||||
1 4 5 8 26
|
||||
1 4 7 8 26
|
||||
1 5 23 24 27
|
||||
1 5 23 26 27
|
||||
1 5 8 26 27
|
||||
1 5 6 24 27
|
||||
1 5 6 9 27
|
||||
1 5 8 9 27
|
||||
1 6 22 24 25
|
||||
1 6 24 25 27
|
||||
1 6 9 25 27
|
||||
1 4 6 22 25
|
||||
1 4 6 7 25
|
||||
1 6 7 9 25
|
||||
1 7 20 25 26
|
||||
1 7 19 20 25
|
||||
1 1 7 19 20
|
||||
1 7 8 20 26
|
||||
1 2 7 8 20
|
||||
1 1 2 7 20
|
||||
1 8 21 26 27
|
||||
1 8 20 21 26
|
||||
1 2 8 20 21
|
||||
1 8 9 21 27
|
||||
1 3 8 9 21
|
||||
1 2 3 8 21
|
||||
1 9 19 25 27
|
||||
1 9 19 21 27
|
||||
1 3 9 19 21
|
||||
1 7 9 19 25
|
||||
1 1 7 9 19
|
||||
1 1 3 9 19
|
4321
python/vasp/test/_proj_shell/one_site/LOCPROJ
Normal file
4321
python/vasp/test/_proj_shell/one_site/LOCPROJ
Normal file
File diff suppressed because it is too large
Load Diff
13
python/vasp/test/_proj_shell/one_site/POSCAR
Normal file
13
python/vasp/test/_proj_shell/one_site/POSCAR
Normal file
@ -0,0 +1,13 @@
|
||||
SrVO3
|
||||
3.841
|
||||
1.0000000000000000 0.0000000000000000 0.0000000000000000
|
||||
0.0000000000000000 1.0000000000000000 0.0000000000000000
|
||||
0.0000000000000000 0.0000000000000000 1.0000000000000000
|
||||
Sr V O
|
||||
1 1 3
|
||||
Direct
|
||||
0.5 0.5 0.5
|
||||
0.0 0.0 0.0
|
||||
0.5 0.0 0.0
|
||||
0.0 0.5 0.0
|
||||
0.0 0.0 0.5
|
974
python/vasp/test/_proj_shell/one_site/PROJCAR
Normal file
974
python/vasp/test/_proj_shell/one_site/PROJCAR
Normal file
@ -0,0 +1,974 @@
|
||||
ISITE: 2 R= ( 0.0000000 0.0000000 0.0000000 ) Hydrogen-like : n= 1 za= 1.0000
|
||||
|
||||
k-point: 1 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
||||
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|
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|
||||
|
||||
k-point: 2 spin: 1
|
||||
|
||||
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|
||||
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|
||||
|
||||
k-point: 3 spin: 1
|
||||
|
||||
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|
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|
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|
||||
|
||||
k-point: 4 spin: 1
|
||||
|
||||
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|
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|
||||
|
||||
k-point: 5 spin: 1
|
||||
|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
k-point: 6 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
||||
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
k-point: 7 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
k-point: 8 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
k-point: 9 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
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|
||||
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|
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|
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|
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|
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
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|
||||
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|
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|
||||
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||||
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|
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|
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|
||||
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|
||||
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|
||||
|
||||
k-point: 10 spin: 1
|
||||
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
15 -0.0000000 -0.0000000 0.0240306 0.0160121 -0.5023320 0.2418580 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||||
16 0.1476598 0.0292827 -0.0000001 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000001 0.0000000 0.0000000
|
||||
17 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0206397 -0.0208035 0.0000000 0.0000000
|
||||
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|
||||
19 -0.0000000 -0.0000000 0.0000383 0.0000038 -0.1099844 -0.0109760 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||||
20 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5611965 0.7951203
|
||||
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|
||||
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|
||||
23 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.7603683 0.0877228 0.0000000 0.0000000
|
||||
24 -0.2680395 0.5920943 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
||||
25 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0428119 0.0946488 0.0000000 0.0000000
|
||||
26 0.1106722 -0.0829755 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||||
27 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0129238 0.0545378
|
||||
28 -0.1181064 -0.0827253 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
||||
29 -0.0000000 0.0000000 -0.0000185 0.0000957 0.0091801 -0.0488798 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
30 0.0000000 -0.0000000 -0.0168869 0.0467797 -0.0000326 0.0000919 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
31 0.0912338 0.0499823 -0.0000003 -0.0000001 0.0000001 0.0000002 0.0000002 0.0000001 0.0000001 -0.0000003
|
||||
32 0.0419899 0.0160088 -0.0000042 -0.0000006 0.0000013 0.0000033 0.0000011 0.0000000 -0.0000010 -0.0000016
|
||||
|
||||
k-point: 11 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0051745 -0.0017049 -0.0299961 0.0098832 -0.0000000 -0.0000000 0.0086017 -0.0028341 0.0000000 0.0000000
|
||||
2 -0.0343019 0.0210596 0.0000005 -0.0000003 -0.0000000 0.0000000 0.0190031 -0.0116669 -0.0000000 -0.0000000
|
||||
3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0053613 -0.0019295 0.0000000 0.0000000 -0.0053613 -0.0019295
|
||||
4 0.0111974 0.0051141 0.3093482 0.1412866 0.0000001 -0.0000000 0.0186101 0.0084997 0.0000002 0.0000001
|
||||
5 0.1634694 0.1115943 0.0542623 0.0370428 -0.0000000 -0.0000000 0.2716873 0.1854705 0.0000000 0.0000000
|
||||
6 -0.3287597 -0.0403450 0.0000000 0.0000000 -0.0000000 -0.0000000 0.1821336 0.0223512 0.0000000 0.0000000
|
||||
7 0.2261558 -0.0627451 -0.0518529 0.0143862 -0.0000000 -0.0000000 0.3758725 -0.1042829 0.0000001 0.0000000
|
||||
8 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0535846 0.0576163 0.0000000 -0.0000000 0.0535846 0.0576163
|
||||
9 -0.0586314 -0.0203807 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0324819 0.0112909 0.0000000 0.0000000
|
||||
10 0.0024616 -0.0007677 0.1056272 -0.0329443 0.0000000 0.0000000 0.0040912 -0.0012760 -0.0000000 -0.0000000
|
||||
11 -0.0747045 0.0786119 -0.2413475 0.2539712 0.0000000 0.0000000 -0.1241594 0.1306537 -0.0000000 -0.0000001
|
||||
12 -0.0495520 0.0650180 0.3311519 -0.4345094 -0.0000000 0.0000000 -0.0823574 0.1080624 -0.0000000 0.0000001
|
||||
13 0.4666130 -0.1496885 -0.0000012 0.0000004 -0.0000000 -0.0000000 -0.2585042 0.0829276 0.0000000 0.0000000
|
||||
14 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0391107 -0.3187386 -0.0000000 -0.0000000 -0.0391107 -0.3187385
|
||||
15 -0.0000000 0.0000000 0.0000000 0.0000000 0.2658556 -0.3216306 0.0000000 -0.0000000 -0.2658556 0.3216306
|
||||
16 -0.0017948 -0.0393690 0.0001435 0.0031480 -0.0000000 -0.0000000 -0.0029830 -0.0654316 -0.0000001 0.0000000
|
||||
17 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.2565650 -0.0401683 0.0000000 0.0000000 -0.2565650 -0.0401683
|
||||
18 -0.1421434 0.0503882 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0787478 -0.0279151 0.0000000 -0.0000000
|
||||
19 0.0515882 0.0162174 0.0000000 0.0000000 0.0000000 0.0000000 -0.0285800 -0.0089845 0.0000000 0.0000000
|
||||
20 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.1868246 0.5166867 -0.0000000 0.0000000 -0.1868235 0.5166836
|
||||
21 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.5038460 0.2174904 -0.0000000 0.0000000 0.5038491 -0.2174918
|
||||
22 -0.0218250 0.0003071 -0.5923403 0.0083342 -0.0000000 0.0000000 -0.0362733 0.0005104 0.0000000 -0.0000000
|
||||
23 0.3860531 -0.0291359 -0.0085503 0.0006453 -0.0000000 0.0000000 0.6416229 -0.0484242 0.0000000 -0.0000000
|
||||
24 0.4447271 0.3140452 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.2463797 -0.1739817 -0.0000000 -0.0000000
|
||||
25 0.0030957 -0.0419788 -0.0097335 0.1319897 0.0000000 0.0000000 0.0051451 -0.0697690 0.0000000 -0.0000000
|
||||
26 0.0224854 -0.0225046 0.0748187 -0.0748827 0.0000000 0.0000000 0.0373708 -0.0374028 -0.0000000 -0.0000000
|
||||
27 0.0643535 0.0554205 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0356520 -0.0307031 0.0000000 -0.0000000
|
||||
28 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0194433 -0.0186725 -0.0000000 0.0000000 -0.0194433 -0.0186725
|
||||
29 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0093597 0.0009399 0.0000000 0.0000000 0.0093597 -0.0009399
|
||||
30 0.0108021 -0.0058157 0.1341748 -0.0722377 -0.0000000 -0.0000000 0.0179532 -0.0096657 0.0000000 -0.0000000
|
||||
31 -0.0335813 0.0638457 -0.0000003 -0.0000002 -0.0000006 0.0000044 0.0186034 -0.0353707 -0.0000007 0.0000039
|
||||
32 0.0129880 -0.0234050 -0.0338181 0.0609165 0.0000074 0.0000189 0.0215852 -0.0388940 0.0000063 0.0000168
|
||||
|
||||
k-point: 12 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0008075 0.0053879 0.0046811 0.0312335 0.0000000 -0.0000000 0.0013424 0.0089566 0.0000000 -0.0000000
|
||||
2 -0.0207618 -0.0344829 -0.0000003 -0.0000006 0.0000000 0.0000000 0.0115020 0.0191034 -0.0000000 0.0000000
|
||||
3 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0056961 0.0001456 -0.0000000 0.0000000 0.0056961 -0.0001456
|
||||
4 0.0002393 -0.0123078 -0.0066133 0.3400214 -0.0000002 -0.0000002 0.0003978 -0.0204555 0.0000002 0.0000002
|
||||
5 -0.0787120 0.1816039 0.0261278 -0.0602819 -0.0000000 -0.0000000 -0.1308199 0.3018269 0.0000000 -0.0000000
|
||||
6 0.3308887 -0.0149444 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.1833131 0.0082792 0.0000000 0.0000000
|
||||
7 -0.2344084 -0.0116666 -0.0537451 -0.0026749 -0.0000000 -0.0000000 -0.3895884 -0.0193900 0.0000000 -0.0000000
|
||||
8 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0540207 -0.0572076 0.0000000 -0.0000000 -0.0540207 0.0572076
|
||||
9 -0.0601452 -0.0153481 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0333206 0.0085029 -0.0000000 0.0000000
|
||||
10 -0.0021346 0.0014465 0.0915973 -0.0620675 -0.0000000 -0.0000000 -0.0035478 0.0024040 0.0000000 -0.0000000
|
||||
11 -0.0901265 -0.0603143 0.2911712 0.1948572 0.0000000 0.0000000 -0.1497909 -0.1002429 -0.0000000 0.0000000
|
||||
12 0.0789973 0.0210278 0.5279320 0.1405269 0.0000000 -0.0000000 0.1312966 0.0349490 -0.0000000 0.0000000
|
||||
13 0.3391403 -0.3537205 0.0000009 -0.0000010 0.0000000 0.0000000 -0.1878842 0.1959616 -0.0000000 0.0000000
|
||||
14 0.0000000 0.0000000 0.0000000 0.0000000 -0.2396321 0.2137766 -0.0000000 0.0000000 0.2396320 -0.2137766
|
||||
15 0.0000000 0.0000000 0.0000000 0.0000000 -0.2891750 0.3008376 -0.0000000 0.0000000 -0.2891750 0.3008375
|
||||
16 0.0132586 -0.0371126 0.0010602 -0.0029675 -0.0000000 -0.0000001 0.0220359 -0.0616815 0.0000000 -0.0000000
|
||||
17 0.0000000 -0.0000000 0.0000000 -0.0000000 0.2321364 -0.1164122 -0.0000000 0.0000000 -0.2321363 0.1164122
|
||||
18 -0.1251119 -0.0842065 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0693123 0.0466506 -0.0000000 -0.0000000
|
||||
19 0.0461768 -0.0281434 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0255821 0.0155915 -0.0000000 0.0000000
|
||||
20 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.3410545 -0.4307557 -0.0000000 -0.0000000 0.3410524 0.4307530
|
||||
21 0.0000000 -0.0000000 0.0000000 -0.0000000 0.2715026 -0.4769164 0.0000000 -0.0000000 0.2715043 -0.4769193
|
||||
22 0.0075332 0.0204860 -0.2044533 -0.5559994 0.0000000 0.0000000 0.0125202 0.0340479 0.0000000 0.0000000
|
||||
23 -0.1912074 -0.3366387 -0.0042348 -0.0074559 0.0000000 0.0000000 -0.3177880 -0.5594959 0.0000000 0.0000000
|
||||
24 -0.3334086 0.4304014 0.0000000 -0.0000000 0.0000000 -0.0000000 0.1847090 -0.2384432 -0.0000000 0.0000000
|
||||
25 -0.0262447 0.0329093 -0.0825184 0.1034733 0.0000000 -0.0000000 -0.0436188 0.0546954 0.0000000 -0.0000000
|
||||
26 0.0316681 0.0030296 -0.1053738 -0.0100809 0.0000000 -0.0000000 0.0526326 0.0050353 -0.0000000 0.0000000
|
||||
27 0.0777686 -0.0341298 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0430840 0.0189080 -0.0000000 0.0000000
|
||||
28 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0230217 -0.0140252 -0.0000000 -0.0000000 0.0230217 0.0140252
|
||||
29 0.0000000 0.0000000 0.0000000 0.0000000 -0.0094052 -0.0001731 0.0000000 0.0000000 -0.0094052 -0.0001731
|
||||
30 0.0118033 0.0033448 -0.1466120 -0.0415463 0.0000000 -0.0000000 0.0196173 0.0055591 -0.0000000 0.0000000
|
||||
31 -0.0721346 0.0006811 0.0000006 0.0000000 -0.0000037 -0.0000016 0.0399644 -0.0003778 0.0000036 0.0000013
|
||||
32 -0.0266355 -0.0026768 -0.0693256 -0.0069809 0.0000109 -0.0000089 -0.0442622 -0.0044549 -0.0000092 0.0000105
|
||||
|
||||
k-point: 13 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 -0.0003807 0.0054343 -0.0000000 -0.0000000 0.0022073 -0.0315052 0.0006330 -0.0090347 -0.0000000 -0.0000000
|
||||
2 -0.0202207 -0.0348031 0.0000000 0.0000000 0.0000005 0.0000009 -0.0112021 -0.0192807 -0.0000000 -0.0000000
|
||||
3 0.0000000 0.0000000 -0.0051380 0.0024632 0.0000000 0.0000000 0.0000000 0.0000000 -0.0051381 0.0024632
|
||||
4 -0.0121638 0.0018914 0.0000001 -0.0000001 -0.3360471 0.0522550 0.0202163 -0.0031436 -0.0000001 -0.0000001
|
||||
5 -0.0869577 0.1778030 0.0000000 0.0000000 -0.0288649 0.0590202 0.1445242 -0.2955099 -0.0000000 -0.0000000
|
||||
6 0.1872797 -0.2731977 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.1037534 -0.1513521 0.0000000 -0.0000000
|
||||
7 -0.2003021 0.1223212 -0.0000000 -0.0000000 0.0459252 -0.0280458 0.3329035 -0.2032986 -0.0000000 -0.0000000
|
||||
8 -0.0000000 -0.0000000 0.0251909 0.0745410 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0251909 0.0745410
|
||||
9 -0.0158048 0.0600269 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0087559 0.0332550 -0.0000000 0.0000000
|
||||
10 -0.0012197 0.0022718 0.0000000 0.0000000 -0.0523389 0.0974837 0.0020272 -0.0037758 -0.0000000 0.0000000
|
||||
11 -0.0382198 0.1014882 0.0000000 0.0000000 -0.1234766 0.3278774 0.0635216 -0.1686742 -0.0000000 0.0000000
|
||||
12 -0.0078067 0.0813749 -0.0000000 -0.0000000 0.0521713 -0.5438182 0.0129750 -0.1352472 0.0000000 -0.0000000
|
||||
13 -0.4793712 -0.1016736 0.0000000 -0.0000000 0.0000008 0.0000002 -0.2655725 -0.0563274 -0.0000000 0.0000000
|
||||
14 0.0000000 -0.0000000 0.1081910 -0.3023552 -0.0000000 -0.0000000 0.0000000 0.0000000 0.1081910 -0.3023552
|
||||
15 0.0000000 -0.0000000 -0.1992612 -0.3666339 -0.0000000 0.0000000 0.0000000 0.0000000 0.1992612 0.3666338
|
||||
16 -0.0104232 0.0380065 -0.0000000 0.0000000 0.0008334 -0.0030390 0.0173235 -0.0631671 0.0000000 -0.0000000
|
||||
17 -0.0000000 -0.0000000 -0.1048285 -0.2375922 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.1048285 -0.2375922
|
||||
18 0.0612592 0.1378079 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0339378 0.0763459 -0.0000000 -0.0000000
|
||||
19 -0.0299063 0.0450551 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0165682 0.0249606 -0.0000000 0.0000000
|
||||
20 0.0000000 0.0000000 0.4041511 0.3721968 0.0000000 0.0000000 -0.0000000 -0.0000000 0.4041486 0.3721946
|
||||
21 -0.0000000 -0.0000000 -0.2168397 -0.5041265 0.0000000 0.0000000 0.0000000 0.0000000 0.2168410 0.5041295
|
||||
22 0.0021294 0.0217231 0.0000000 0.0000000 0.0577942 0.5895730 -0.0035392 -0.0361039 -0.0000000 -0.0000000
|
||||
23 -0.3315318 -0.1999314 0.0000000 0.0000000 0.0073427 0.0044281 0.5510081 0.3322874 -0.0000000 -0.0000000
|
||||
24 -0.3867912 -0.3831438 0.0000000 0.0000000 0.0000000 0.0000000 -0.2142831 -0.2122625 0.0000000 -0.0000000
|
||||
25 -0.0011101 -0.0420781 -0.0000000 0.0000000 0.0034904 0.1323021 0.0018450 0.0699341 -0.0000000 -0.0000000
|
||||
26 -0.0008425 -0.0318015 -0.0000000 -0.0000000 -0.0028034 -0.1058177 0.0014003 0.0528544 0.0000000 -0.0000000
|
||||
27 -0.0086336 0.0844882 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0047830 0.0468067 -0.0000000 0.0000000
|
||||
28 0.0000000 0.0000000 0.0190590 -0.0190646 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0190590 -0.0190646
|
||||
29 -0.0000000 -0.0000000 -0.0018928 0.0092144 0.0000000 0.0000000 0.0000000 0.0000000 0.0018928 -0.0092144
|
||||
30 0.0115430 -0.0041553 0.0000000 -0.0000000 0.1433778 -0.0516135 -0.0191845 0.0069061 0.0000000 0.0000000
|
||||
31 -0.0206330 0.0691253 -0.0000016 -0.0000009 0.0000004 0.0000001 -0.0114299 0.0382950 -0.0000015 -0.0000008
|
||||
32 0.0238368 -0.0121560 -0.0000152 -0.0000089 -0.0620710 0.0316537 -0.0396298 0.0202065 -0.0000154 -0.0000075
|
||||
|
||||
k-point: 14 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0000004 0.0000012 0.0062135 0.0192676 0.0062136 0.0192678 0.0000002 0.0000005 0.0062137 0.0192682
|
||||
2 0.0076404 0.0002549 -0.0102004 -0.0003369 0.0082074 0.0002704 0.0407576 0.0013445 0.0019919 0.0000665
|
||||
3 0.0136754 -0.0384184 -0.0012049 0.0033829 -0.0023615 0.0066360 -0.0025609 0.0072030 0.0035657 -0.0100172
|
||||
4 -0.0000000 0.0000000 -0.1622372 0.0647848 -0.1622371 0.0647848 -0.0000000 0.0000000 -0.1622370 0.0647848
|
||||
5 0.0000000 0.0000000 0.1032108 0.0133200 0.1032108 0.0133200 -0.0000000 0.0000000 0.1032108 0.0133200
|
||||
6 0.2701344 0.2376344 -0.0203057 -0.0178536 -0.0426705 -0.0375459 -0.0553870 -0.0487684 0.0629762 0.0553995
|
||||
7 -0.0224452 -0.0703014 0.0246772 0.0774019 -0.0194446 -0.0610126 -0.1092687 -0.3427872 -0.0052326 -0.0163893
|
||||
8 -0.0184450 -0.0450193 -0.0331882 -0.0808000 -0.0428950 -0.1048982 0.0013586 0.0033730 0.0760831 0.1856982
|
||||
9 -0.0025606 -0.0025819 -0.1269262 -0.1294491 0.1163642 0.1187990 -0.0340530 -0.0347469 0.0105621 0.0106501
|
||||
10 0.0000000 -0.0000000 -0.0623105 -0.0444558 -0.0623105 -0.0444558 0.0000000 -0.0000000 -0.0623105 -0.0444558
|
||||
11 -0.0000000 0.0000001 0.0266804 -0.1912649 0.0266804 -0.1912649 0.0000000 -0.0000000 0.0266804 -0.1912650
|
||||
12 -0.1293059 -0.1073315 0.0366337 0.0304459 -0.0516523 -0.0429122 0.4388582 0.3646539 0.0150184 0.0124662
|
||||
13 -0.1470318 0.5513171 -0.0129026 0.0483472 -0.0041746 0.0156867 -0.0433857 0.1623507 0.0170772 -0.0640336
|
||||
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|
||||
15 0.0071199 0.1062898 -0.0161604 -0.2501061 -0.0174786 -0.2520752 -0.0001611 -0.0002406 0.0336390 0.5021813
|
||||
16 -0.0001978 -0.0002114 0.4174386 0.1274766 -0.4165040 -0.1264776 -0.1019076 -0.0310332 -0.0009347 -0.0009989
|
||||
17 0.0041109 -0.0082498 0.0081518 -0.0163589 -0.0089923 0.0180457 -0.0484096 0.0971479 0.0008405 -0.0016868
|
||||
18 0.1007525 0.0403748 -0.0118153 -0.0047348 -0.0087852 -0.0035205 0.0085559 0.0034287 0.0206005 0.0082553
|
||||
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|
||||
20 -0.0000001 -0.0000002 -0.2167629 -0.2946552 -0.2167630 -0.2946553 0.0000000 0.0000000 -0.2167601 -0.2946513
|
||||
21 -0.0003468 0.0001961 0.3958549 -0.2238780 -0.4003201 0.2264033 0.0356986 -0.0201895 0.0044653 -0.0025254
|
||||
22 -0.0261939 -0.0315576 -0.1714787 -0.2065922 -0.1658039 -0.1997553 -0.0002544 -0.0003066 0.3372870 0.4063527
|
||||
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|
||||
24 0.6560622 0.0811500 -0.0088236 -0.0010914 -0.0104235 -0.0012893 -0.0314852 -0.0038945 0.0192471 0.0023807
|
||||
25 0.0000000 0.0000000 -0.0300544 -0.0660950 -0.0300544 -0.0660950 -0.0000000 -0.0000000 -0.0300544 -0.0660950
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
k-point: 15 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
2 0.0005670 0.0079996 0.0007178 0.0102134 0.0005699 0.0081267 0.0028512 0.0406078 -0.0001478 -0.0020856
|
||||
3 0.0144403 0.0380605 0.0012416 0.0032691 -0.0025242 -0.0066564 -0.0028398 -0.0075000 -0.0037651 -0.0099239
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
26 -0.0000035 0.0000004 0.0608066 -0.0069177 0.0610314 -0.0069432 0.0011037 -0.0001256 0.0002247 -0.0000255
|
||||
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|
||||
28 0.0007302 0.0024037 -0.0152080 -0.0500513 -0.0168885 -0.0555833 -0.0080519 -0.0265001 -0.0016804 -0.0055320
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
|
||||
k-point: 16 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
32 -0.0113687 0.0242245 -0.0000018 -0.0000410 -0.0296064 0.0630651 0.0189143 -0.0402654 -0.0000040 0.0000379
|
||||
|
||||
k-point: 17 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
9 0.0030606 0.0005325 0.1782452 0.0273464 0.1656208 0.0251498 0.0481304 0.0073478 0.0126244 0.0021966
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
26 -0.0000149 -0.0000039 0.0597724 0.0156959 0.0588197 0.0154456 -0.0010743 -0.0002821 0.0009527 0.0002504
|
||||
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|
||||
28 0.0001254 -0.0012059 -0.0058705 0.0564663 -0.0055819 0.0536910 0.0028730 -0.0276347 -0.0002887 0.0027754
|
||||
29 0.0277498 -0.0013702 -0.0295186 0.0014574 0.0343457 -0.0016961 -0.0012110 0.0000599 -0.0638643 0.0031535
|
||||
30 0.0000002 0.0000000 0.0630444 -0.0824023 -0.0630446 0.0824020 0.0000000 0.0000001 -0.0630450 0.0824022
|
||||
31 0.0000025 0.0000001 -0.0690514 -0.0014691 0.0690490 0.0014638 0.0000007 0.0000014 0.0690416 0.0014669
|
||||
32 0.0196957 -0.0143180 0.0443247 0.0643053 0.0889803 0.0318428 -0.0339416 -0.0244822 -0.0446635 0.0324638
|
||||
|
||||
k-point: 18 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
28 -0.0004814 -0.0004632 0.0393747 0.0378886 -0.0404826 -0.0389546 0.0200334 0.0192773 -0.0011079 -0.0010659
|
||||
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|
||||
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|
||||
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|
||||
32 0.0333654 -0.0059155 0.0131528 0.0565689 0.0624937 -0.0699956 -0.0125627 0.0322279 0.0756474 -0.0134108
|
||||
|
||||
k-point: 19 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
32 0.0433877 0.0117021 -0.0000007 -0.0000002 -0.0000047 -0.0000030 0.0000016 -0.0000003 0.0000002 -0.0000000
|
||||
|
||||
k-point: 20 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
32 0.0199071 -0.0178891 0.0518198 -0.0465742 -0.0000122 0.0000144 0.0330839 -0.0297395 0.0000118 -0.0000176
|
||||
|
||||
k-point: 21 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
31 0.0171226 0.0700768 -0.0000002 -0.0000002 0.0000004 -0.0000001 -0.0094860 -0.0388225 0.0000002 -0.0000001
|
||||
32 0.0185988 0.0192520 -0.0484134 -0.0501112 -0.0000018 -0.0000008 0.0309097 0.0319949 -0.0000014 -0.0000009
|
||||
|
||||
k-point: 22 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
31 0.0629562 0.0352185 -0.0000026 -0.0000018 0.0000010 0.0000012 0.0348770 0.0195116 0.0000029 0.0000024
|
||||
32 -0.0267612 0.0002606 0.0000155 0.0000047 -0.0696661 0.0006679 0.0444795 -0.0004240 -0.0000188 -0.0000077
|
||||
|
||||
k-point: 23 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
11 -0.0000001 0.0000000 -0.0858148 0.1730027 -0.0858148 0.1730027 0.0000000 -0.0000000 0.0858148 -0.1730027
|
||||
12 0.1651927 0.0248601 0.0471902 0.0070978 -0.0663769 -0.0099853 -0.5645275 -0.0849180 -0.0191865 -0.0028874
|
||||
13 0.5629683 0.0947052 -0.0492641 -0.0082863 -0.0161230 -0.0027134 0.1647399 0.0277019 -0.0653869 -0.0109997
|
||||
14 0.0000001 -0.0000000 0.1860630 -0.2900667 0.1860631 -0.2900667 -0.0000000 0.0000000 -0.1860630 0.2900667
|
||||
15 -0.0592601 0.0885243 -0.1400503 0.2090240 -0.1399322 0.2092216 -0.0000144 -0.0000241 -0.2799825 0.4182455
|
||||
16 0.0000263 0.0000100 0.3149538 -0.3013612 -0.3148297 0.3014086 0.0769594 -0.0736584 0.0001241 0.0000475
|
||||
17 0.0824409 -0.0708788 0.0075189 -0.0064645 0.0093375 -0.0080279 -0.0051350 0.0044145 0.0168564 -0.0144923
|
||||
18 0.0064517 -0.0020573 0.0190014 -0.0060584 -0.0176823 0.0056377 0.1035836 -0.0330263 0.0013192 -0.0004206
|
||||
19 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
|
||||
20 0.0000002 0.0000000 -0.3619872 -0.0526606 -0.3619873 -0.0526607 -0.0000000 -0.0000000 0.3619824 0.0526599
|
||||
21 -0.0003717 -0.0001527 -0.4206433 -0.1728031 0.4254299 0.1747695 0.0379359 0.0155843 0.0047868 0.0019665
|
||||
22 0.0382358 -0.0148333 -0.2503472 0.0971203 -0.2419909 0.0938785 0.0003747 -0.0001454 -0.4923445 0.1910013
|
||||
23 -0.0284015 0.0143620 -0.0154047 0.0077898 0.0145715 -0.0073684 -0.5899221 0.2983092 -0.0008332 0.0004213
|
||||
24 -0.2156301 -0.6249001 -0.0028993 -0.0084021 -0.0034268 -0.0099308 0.0103814 0.0300855 -0.0063260 -0.0183329
|
||||
25 -0.0000000 -0.0000000 -0.0683517 -0.0244921 -0.0683517 -0.0244921 0.0000000 0.0000000 0.0683517 0.0244921
|
||||
26 -0.0000045 0.0000038 -0.0471701 0.0394599 0.0468827 -0.0392195 -0.0008520 0.0007127 -0.0002874 0.0002404
|
||||
27 0.0010771 -0.0002714 0.0340106 -0.0085698 0.0346399 -0.0087283 -0.0000057 0.0000014 0.0686505 -0.0172981
|
||||
28 0.0001403 0.0006529 -0.0114806 -0.0534241 0.0118035 0.0549268 -0.0058412 -0.0271815 0.0003229 0.0015027
|
||||
29 -0.0278002 -0.0003235 -0.0333211 -0.0003877 -0.0306591 -0.0003568 -0.0006678 -0.0000078 -0.0639802 -0.0007445
|
||||
30 0.0000000 0.0000001 -0.1021844 -0.0179748 -0.1021843 -0.0179748 -0.0000000 0.0000000 0.1021844 0.0179750
|
||||
31 0.0000021 -0.0000023 0.0455645 -0.0519033 0.0455620 -0.0519065 0.0000007 0.0000009 -0.0455568 0.0518965
|
||||
32 0.0103452 0.0118029 0.0891134 -0.0324630 -0.0656570 0.0592264 0.0394085 -0.0233460 0.0234589 0.0267635
|
||||
|
||||
k-point: 24 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0000011 -0.0000007 0.0170600 -0.0108998 -0.0170602 0.0108999 0.0000004 -0.0000003 -0.0170605 0.0109001
|
||||
2 0.0038645 0.0059566 -0.0055370 -0.0085153 -0.0045289 -0.0069615 0.0222873 0.0342680 -0.0010075 -0.0015529
|
||||
3 0.0408164 -0.0022443 -0.0037212 0.0002028 0.0069230 -0.0003825 -0.0070892 0.0003979 -0.0106425 0.0005852
|
||||
4 0.0000001 -0.0000001 0.1745731 -0.0065043 -0.1745730 0.0065044 -0.0000000 -0.0000001 -0.1745729 0.0065043
|
||||
5 0.0000000 0.0000000 0.1028571 -0.0158214 -0.1028571 0.0158214 -0.0000000 -0.0000000 -0.1028571 0.0158214
|
||||
6 0.3589701 0.0209786 -0.0267858 -0.0013967 0.0569006 0.0034940 -0.0745799 -0.0051941 -0.0836863 -0.0048907
|
||||
7 0.0033831 -0.0746840 -0.0044885 0.0811881 -0.0036999 0.0637771 0.0202787 -0.3590103 -0.0007887 0.0174110
|
||||
8 0.0310173 -0.0375320 0.0571143 -0.0688301 -0.0708279 0.0859843 -0.0019195 0.0024010 0.1279421 -0.1548143
|
||||
9 0.0006867 -0.0029963 0.0375101 -0.1763259 0.0346776 -0.1639665 0.0101040 -0.0476302 0.0028325 -0.0123594
|
||||
10 0.0000000 -0.0000000 -0.0762350 0.0068652 0.0762350 -0.0068652 -0.0000000 -0.0000000 0.0762350 -0.0068652
|
||||
11 0.0000001 -0.0000000 -0.1776099 0.0758211 0.1776099 -0.0758211 -0.0000000 0.0000000 0.1776099 -0.0758210
|
||||
12 -0.0099881 -0.1683987 0.0026681 0.0475023 0.0038281 0.0670614 0.0322919 0.5694808 -0.0011601 -0.0195589
|
||||
13 -0.4819394 -0.3050993 -0.0423012 -0.0268316 0.0136747 0.0086048 -0.1422986 -0.0906033 -0.0559756 -0.0354363
|
||||
14 -0.0000001 0.0000001 0.3083102 -0.1539574 -0.3083103 0.1539574 0.0000001 0.0000000 -0.3083103 0.1539574
|
||||
15 -0.0200281 0.1027955 0.0627002 -0.3211280 -0.0319254 0.1645438 -0.0037607 0.0191346 0.0946255 -0.4856717
|
||||
16 0.0004012 0.0194965 0.0071658 0.3823791 0.0090616 0.4744930 -0.0019830 -0.1047096 -0.0018957 -0.0921139
|
||||
17 0.0796578 -0.0188076 -0.0205315 0.0048476 -0.0042442 0.0010021 0.0699588 -0.0165177 -0.0162873 0.0038455
|
||||
18 -0.0716521 -0.0057489 -0.0071214 -0.0005714 -0.0217719 -0.0017468 0.0815858 0.0065458 0.0146504 0.0011755
|
||||
19 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
|
||||
20 -0.0000002 -0.0000001 -0.3162085 -0.1839023 0.3162086 0.1839023 0.0000000 0.0000000 0.3162043 0.1838998
|
||||
21 -0.0001707 -0.0000993 0.3942547 0.2293009 0.3964525 0.2305790 0.0354534 0.0206199 -0.0021980 -0.0012783
|
||||
22 0.0284314 0.0295598 0.1845727 0.1918985 -0.1815200 -0.1887244 0.0001369 0.0001423 0.3660974 0.3806279
|
||||
23 0.0266548 0.0171499 -0.0145155 -0.0093394 -0.0137336 -0.0088363 0.5559330 0.3576915 -0.0007820 -0.0005031
|
||||
24 -0.0480363 0.6593158 0.0006461 -0.0088681 -0.0007631 0.0104744 0.0023031 -0.0316116 0.0014093 -0.0193426
|
||||
25 0.0000000 0.0000000 -0.0316647 -0.0653388 0.0316647 0.0653388 -0.0000000 -0.0000000 0.0316647 0.0653389
|
||||
26 0.0000112 -0.0000106 -0.0449307 0.0424303 -0.0442145 0.0417540 0.0008075 -0.0007626 -0.0007162 0.0006764
|
||||
27 -0.0009837 -0.0005156 0.0305936 0.0160371 -0.0321047 -0.0168293 0.0000137 0.0000072 0.0626984 0.0328665
|
||||
28 0.0011100 0.0004871 -0.0519849 -0.0228135 -0.0494302 -0.0216924 0.0254416 0.0111650 -0.0025547 -0.0011211
|
||||
29 0.0257362 0.0104680 -0.0273770 -0.0111353 0.0318531 0.0129560 -0.0011229 -0.0004567 -0.0592301 -0.0240913
|
||||
30 -0.0000000 -0.0000002 0.1016188 0.0209369 -0.1016191 -0.0209369 0.0000001 0.0000000 -0.1016187 -0.0209363
|
||||
31 -0.0000084 -0.0000109 -0.0307499 0.0618584 0.0307277 -0.0618461 0.0000061 -0.0000029 0.0307682 -0.0618160
|
||||
32 -0.0010108 -0.0211936 0.0860420 0.0339104 0.0837422 -0.0141492 -0.0432301 -0.0050303 0.0022917 0.0480537
|
||||
|
||||
k-point: 25 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 -0.0011294 -0.0053293 0.0000000 -0.0000000 0.0065478 0.0308962 0.0018777 0.0088601 -0.0000000 0.0000000
|
||||
2 -0.0367806 -0.0163499 0.0000000 0.0000000 0.0000009 0.0000004 -0.0203762 -0.0090577 -0.0000000 -0.0000000
|
||||
3 0.0000000 0.0000000 0.0024780 -0.0051309 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0024780 -0.0051309
|
||||
4 0.0067748 -0.0102782 0.0000001 -0.0000001 0.1871648 -0.2839501 -0.0112597 0.0170823 -0.0000002 0.0000001
|
||||
5 -0.1948878 -0.0345587 0.0000000 0.0000000 -0.0646913 -0.0114715 0.3239048 0.0574367 -0.0000000 -0.0000000
|
||||
6 -0.3192239 0.0883562 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.1768507 0.0489495 0.0000000 0.0000000
|
||||
7 -0.1731328 0.1584565 -0.0000000 -0.0000000 0.0396958 -0.0363308 0.2877478 -0.2633558 -0.0000000 0.0000000
|
||||
8 -0.0000000 0.0000000 0.0741968 0.0261872 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0741969 0.0261873
|
||||
9 -0.0232033 0.0575728 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0128547 0.0318954 0.0000000 0.0000000
|
||||
10 -0.0017615 0.0018831 0.0000000 0.0000000 -0.0755858 0.0808035 0.0029276 -0.0031297 -0.0000000 -0.0000000
|
||||
11 -0.1065677 -0.0200978 0.0000000 0.0000000 -0.3442878 -0.0649297 0.1771163 0.0334026 -0.0000000 -0.0000001
|
||||
12 -0.0815007 0.0063631 -0.0000001 -0.0000001 0.5446573 -0.0425236 0.1354561 -0.0105757 0.0000001 0.0000001
|
||||
13 0.3857673 0.3021884 -0.0000000 -0.0000000 -0.0000007 -0.0000005 0.2137158 0.1674128 0.0000000 0.0000001
|
||||
14 0.0000001 -0.0000000 -0.0788943 -0.3112870 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0788943 -0.3112871
|
||||
15 0.0000001 -0.0000000 0.3575089 -0.2152041 0.0000001 -0.0000000 -0.0000001 0.0000000 -0.3575089 0.2152040
|
||||
16 -0.0215556 -0.0329924 -0.0000000 -0.0000001 0.0017235 0.0026381 0.0358254 0.0548336 0.0000000 0.0000001
|
||||
17 0.0000000 -0.0000000 0.0313262 -0.2577940 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0313262 -0.2577940
|
||||
18 -0.1493548 -0.0209011 0.0000000 0.0000000 0.0000000 0.0000000 -0.0827429 -0.0115793 0.0000000 0.0000000
|
||||
19 0.0183594 -0.0508653 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0101712 -0.0281795 0.0000000 -0.0000000
|
||||
20 0.0000000 -0.0000000 0.3541633 -0.4200440 0.0000000 -0.0000000 -0.0000000 0.0000000 0.3541611 -0.4200415
|
||||
21 0.0000000 -0.0000000 0.5009852 -0.2240017 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.5009882 0.2240031
|
||||
22 -0.0214447 0.0040681 -0.0000000 0.0000000 -0.5820188 0.1104112 0.0356413 -0.0067613 0.0000000 -0.0000000
|
||||
23 -0.2731518 0.2743610 0.0000000 -0.0000000 0.0060497 -0.0060765 0.4539802 -0.4559899 -0.0000000 0.0000000
|
||||
24 0.2930479 -0.4588350 -0.0000000 0.0000000 -0.0000000 0.0000000 0.1623492 -0.2541955 -0.0000000 0.0000000
|
||||
25 -0.0198079 0.0371409 -0.0000000 0.0000000 0.0622801 -0.1167785 0.0329209 -0.0617285 -0.0000000 0.0000000
|
||||
26 -0.0238652 -0.0210357 -0.0000000 -0.0000000 -0.0794100 -0.0699951 0.0396641 0.0349615 0.0000000 0.0000000
|
||||
27 -0.0441638 0.0725421 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0244668 0.0401885 0.0000000 -0.0000000
|
||||
28 0.0000000 -0.0000000 0.0062007 -0.0262346 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0062007 -0.0262346
|
||||
29 0.0000000 0.0000000 -0.0070397 -0.0062393 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0070397 0.0062393
|
||||
30 0.0001200 0.0122675 -0.0000000 0.0000000 0.0014904 0.1523776 -0.0001994 -0.0203887 0.0000000 -0.0000000
|
||||
31 -0.0456883 -0.0558262 0.0000042 0.0000059 0.0000014 0.0000006 -0.0253103 -0.0309274 0.0000041 0.0000055
|
||||
32 -0.0004467 -0.0267625 -0.0000020 0.0000071 0.0011695 0.0696590 0.0007488 0.0444736 -0.0000009 0.0000050
|
||||
|
||||
k-point: 26 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 0.0000012 -0.0000004 -0.0191625 0.0065305 0.0191627 -0.0065306 0.0000005 -0.0000002 -0.0191631 0.0065307
|
||||
2 -0.0056443 0.0056448 -0.0072388 0.0072362 -0.0057665 0.0057638 -0.0287959 0.0287839 0.0014715 -0.0014716
|
||||
3 0.0402586 -0.0060794 0.0034669 -0.0005240 -0.0070319 0.0010614 -0.0078934 0.0011899 -0.0104970 0.0015852
|
||||
4 -0.0000001 0.0000000 0.1122925 -0.1338217 -0.1122925 0.1338219 0.0000001 0.0000001 0.1122925 -0.1338219
|
||||
5 -0.0000000 -0.0000000 0.0177040 0.1025498 -0.0177040 -0.1025498 0.0000000 0.0000000 0.0177040 0.1025498
|
||||
6 -0.2813362 -0.2242746 -0.0211422 -0.0168707 0.0444455 0.0354143 0.0577113 0.0459237 0.0655876 0.0522849
|
||||
7 0.0696396 -0.0242882 0.0766848 -0.0268126 0.0604498 -0.0211503 0.3396176 -0.1187814 -0.0162350 0.0056623
|
||||
8 -0.0468255 -0.0130512 0.0822560 0.0230789 -0.1108924 -0.0307553 0.0040082 0.0010745 -0.1931485 -0.0538342
|
||||
9 0.0008680 -0.0040579 -0.0364289 0.1785265 -0.0328484 0.1617881 0.0096966 -0.0476333 0.0035805 -0.0167383
|
||||
10 0.0000000 -0.0000000 0.0665544 0.0378078 -0.0665544 -0.0378078 -0.0000000 -0.0000000 0.0665544 0.0378078
|
||||
11 -0.0000001 0.0000000 -0.1286532 0.1440226 0.1286532 -0.1440225 0.0000000 0.0000000 -0.1286532 0.1440226
|
||||
12 0.1622172 -0.0388976 0.0464254 -0.0111339 0.0652665 -0.0156517 -0.5552056 0.1331479 0.0188409 -0.0045178
|
||||
13 0.3859999 -0.4206967 -0.0337600 0.0367953 0.0110728 -0.0120674 0.1127752 -0.1229195 0.0448326 -0.0488625
|
||||
14 0.0000001 -0.0000001 0.2112891 -0.2722409 -0.2112891 0.2722408 -0.0000001 -0.0000000 0.2112891 -0.2722409
|
||||
15 -0.0522528 0.0907230 -0.0833265 0.1444960 0.1635490 -0.2841377 0.0098032 -0.0170642 0.2468755 -0.4286337
|
||||
16 -0.0160459 0.0113938 -0.3869096 0.2753146 -0.3110985 0.2214831 -0.0852965 0.0607086 0.0758111 -0.0538314
|
||||
17 0.0753920 -0.0294484 -0.0043170 0.0016862 -0.0197322 0.0077074 -0.0679076 0.0265245 -0.0154151 0.0060212
|
||||
18 0.0458969 -0.0566433 0.0137151 -0.0169263 0.0043307 -0.0053446 0.0509559 -0.0628862 -0.0093844 0.0115817
|
||||
19 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
20 0.0000001 -0.0000002 -0.1521812 0.3326391 0.1521812 -0.3326391 -0.0000000 0.0000000 -0.1521792 0.3326347
|
||||
21 0.0002321 -0.0005562 0.1746142 -0.4184644 0.1776027 -0.4256265 -0.0157926 0.0378470 0.0029886 -0.0071622
|
||||
22 0.0381021 -0.0151667 -0.2515530 0.1001313 0.2390641 -0.0951602 0.0005600 -0.0002229 0.4906235 -0.1952940
|
||||
23 -0.0313632 -0.0055780 -0.0169959 -0.0030228 -0.0160758 -0.0028591 -0.6508423 -0.1157539 0.0009201 0.0001636
|
||||
24 0.1519296 0.6433599 0.0020426 0.0086496 -0.0024146 -0.0102249 -0.0073213 -0.0310027 -0.0044572 -0.0188745
|
||||
25 -0.0000000 0.0000000 0.0002408 0.0726069 -0.0002408 -0.0726069 0.0000000 -0.0000000 0.0002408 0.0726069
|
||||
26 -0.0000026 -0.0000024 0.0446110 0.0418946 0.0447758 0.0420495 0.0008097 0.0007604 0.0001648 0.0001549
|
||||
27 0.0007733 0.0007974 0.0247791 0.0255529 -0.0245064 -0.0252718 0.0000025 0.0000025 -0.0492855 -0.0508247
|
||||
28 0.0024849 0.0003695 -0.0517415 -0.0076965 -0.0574603 -0.0085469 -0.0273950 -0.0040749 -0.0057188 -0.0008504
|
||||
29 0.0268586 0.0067605 0.0357622 0.0090017 -0.0260511 -0.0065570 0.0024362 0.0006133 -0.0618133 -0.0155587
|
||||
30 -0.0000001 0.0000001 -0.0820222 0.0635386 0.0820219 -0.0635388 -0.0000001 0.0000001 -0.0820216 0.0635382
|
||||
31 -0.0000016 0.0000019 -0.0405072 -0.0559369 0.0405032 0.0559370 -0.0000010 0.0000002 -0.0405001 -0.0559427
|
||||
32 0.0133755 0.0142384 0.0142337 -0.0708539 -0.0160971 -0.1031382 -0.0004727 -0.0443005 -0.0303250 -0.0322871
|
||||
|
||||
k-point: 27 spin: 1
|
||||
|
||||
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
|
||||
1 -0.0000010 -0.0000008 -0.0160998 -0.0122737 -0.0161000 -0.0122738 -0.0000004 -0.0000003 -0.0161003 -0.0122740
|
||||
2 -0.0075954 -0.0008693 0.0101398 0.0011603 -0.0081586 -0.0009335 -0.0405154 -0.0046361 -0.0019802 -0.0002266
|
||||
3 -0.0277354 0.0298954 0.0024423 -0.0026325 0.0047906 -0.0051637 0.0051994 -0.0056046 -0.0072317 0.0077949
|
||||
4 0.0000000 -0.0000001 0.1239800 0.1230727 0.1239800 0.1230727 0.0000000 0.0000000 0.1239800 0.1230726
|
||||
5 -0.0000000 -0.0000000 -0.0831865 -0.0625292 -0.0831865 -0.0625292 0.0000000 0.0000000 -0.0831865 -0.0625292
|
||||
6 0.2814453 -0.2241092 -0.0211445 0.0168364 -0.0444686 0.0354100 -0.0577628 0.0459979 0.0656131 -0.0522464
|
||||
7 -0.0326790 0.0662150 0.0359538 -0.0728551 -0.0283354 0.0574184 -0.1592138 0.3226257 -0.0076184 0.0154367
|
||||
8 -0.0174318 0.0454172 -0.0312500 0.0813709 -0.0406539 0.1059686 0.0013163 -0.0034429 0.0719039 -0.1873395
|
||||
9 0.0035504 -0.0009905 0.1746499 -0.0489598 -0.1600052 0.0448743 0.0468412 -0.0131338 -0.0146447 0.0040855
|
||||
10 -0.0000000 -0.0000000 -0.0765179 -0.0019803 -0.0765179 -0.0019803 -0.0000000 -0.0000000 -0.0765179 -0.0019803
|
||||
11 0.0000001 0.0000000 -0.1913920 -0.0257530 -0.1913920 -0.0257530 -0.0000000 -0.0000000 -0.1913920 -0.0257530
|
||||
12 -0.1149507 -0.1226732 0.0325665 0.0347542 -0.0459177 -0.0490024 0.3901350 0.4163429 0.0133511 0.0142481
|
||||
13 0.5559247 0.1284306 0.0487605 0.0112647 0.0158085 0.0036521 0.1638000 0.0378409 -0.0645688 -0.0149168
|
||||
14 0.0000001 0.0000000 -0.3319918 -0.0924100 -0.3319918 -0.0924100 -0.0000000 -0.0000000 -0.3319918 -0.0924100
|
||||
15 -0.0902642 0.0565745 0.2127096 -0.1333788 0.2137561 -0.1339152 0.0001279 -0.0000656 -0.4264657 0.2672940
|
||||
16 -0.0001437 -0.0000030 0.4337315 0.0464891 -0.4330527 -0.0464750 -0.1059209 -0.0113602 -0.0006788 -0.0000140
|
||||
17 0.0014560 0.0091010 0.0028887 0.0180478 -0.0031864 -0.0199086 -0.0171543 -0.1071772 0.0002977 0.0018608
|
||||
18 0.1075346 0.0147484 -0.0126105 -0.0017294 -0.0093767 -0.0012861 0.0091313 0.0012517 0.0219872 0.0030155
|
||||
19 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
|
||||
20 -0.0000003 0.0000000 -0.3644791 0.0310293 -0.3644792 0.0310293 0.0000000 -0.0000000 -0.3644743 0.0310289
|
||||
21 -0.0003610 -0.0001685 0.4121180 0.1923052 -0.4167665 -0.1944743 0.0371652 0.0173423 0.0046487 0.0021692
|
||||
22 -0.0325343 0.0249704 -0.2129861 0.1634692 -0.2059377 0.1580595 -0.0003160 0.0002426 0.4189292 -0.3215328
|
||||
23 0.0078536 0.0307377 -0.0042730 -0.0167237 0.0040425 0.0158219 0.1636465 0.6404863 0.0002304 0.0009018
|
||||
24 -0.6335228 0.1888169 0.0085205 -0.0025395 0.0100654 -0.0029999 0.0304035 -0.0090615 -0.0185859 0.0055394
|
||||
25 0.0000000 0.0000000 -0.0465432 -0.0557274 -0.0465432 -0.0557274 -0.0000000 -0.0000000 -0.0465432 -0.0557274
|
||||
26 -0.0000041 -0.0000044 0.0419175 0.0450068 -0.0416555 -0.0447255 -0.0007570 -0.0008128 -0.0002621 -0.0002813
|
||||
27 0.0006143 -0.0009254 -0.0193933 0.0292141 -0.0197617 0.0297689 -0.0000033 0.0000050 0.0391549 -0.0589831
|
||||
28 0.0005088 -0.0004181 0.0422256 -0.0347011 -0.0433965 0.0356632 -0.0214796 0.0176520 0.0011709 -0.0009621
|
||||
29 -0.0247339 -0.0126965 0.0296293 0.0152094 0.0272940 0.0140108 -0.0005858 -0.0003007 -0.0569233 -0.0292202
|
||||
30 0.0000002 0.0000003 -0.0299298 -0.0993439 -0.0299292 -0.0993424 0.0000003 0.0000004 -0.0299296 -0.0993417
|
||||
31 0.0000022 -0.0000013 -0.0604489 -0.0334085 -0.0604392 -0.0334177 0.0000025 -0.0000025 -0.0604359 -0.0334172
|
||||
32 -0.0305247 0.0239209 -0.0001283 0.0179839 0.0693393 -0.0722246 0.0176880 -0.0229697 -0.0692146 0.0542397
|
||||
|
1788
python/vasp/test/_proj_shell/projshells.out
Normal file
1788
python/vasp/test/_proj_shell/projshells.out
Normal file
File diff suppressed because it is too large
Load Diff
5
python/vasp/test/_proj_shell/rpath.py
Normal file
5
python/vasp/test/_proj_shell/rpath.py
Normal file
@ -0,0 +1,5 @@
|
||||
r"""
|
||||
The sole role of this module is to determine the current path by
|
||||
examining rpath.__file__.
|
||||
"""
|
||||
pass
|
1
python/vasp/test/_proj_shell/runtest.sh
Executable file
1
python/vasp/test/_proj_shell/runtest.sh
Executable file
@ -0,0 +1 @@
|
||||
PYTHONPATH=../..:../../../../c:$PYTHONPATH python $1
|
10
python/vasp/test/_proj_shell/test_all.py
Normal file
10
python/vasp/test/_proj_shell/test_all.py
Normal file
@ -0,0 +1,10 @@
|
||||
r"""
|
||||
Test suite for module `plotools`.
|
||||
"""
|
||||
import unittest
|
||||
|
||||
if __name__ == '__main__':
|
||||
suite = unittest.TestLoader().discover('./')
|
||||
unittest.TextTestRunner(verbosity=2, buffer=True).run(suite)
|
||||
# unittest.TextTestRunner(verbosity=2, buffer=False).run(suite)
|
||||
|
76
python/vasp/test/_proj_shell/test_projshells.py
Normal file
76
python/vasp/test/_proj_shell/test_projshells.py
Normal file
@ -0,0 +1,76 @@
|
||||
|
||||
import os
|
||||
import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import numpy as np
|
||||
import vaspio
|
||||
import elstruct
|
||||
from inpconf import ConfigParameters
|
||||
from proj_shell import ProjectorShell
|
||||
from proj_group import ProjectorGroup
|
||||
import mytest
|
||||
|
||||
################################################################################
|
||||
#
|
||||
# TestProjectorShell
|
||||
#
|
||||
################################################################################
|
||||
class TestProjectorShell(mytest.MyTestCase):
|
||||
"""
|
||||
Class:
|
||||
|
||||
ProjectorShell(sh_pars, proj_raw)
|
||||
|
||||
Scenarios:
|
||||
- **if** a correct input is given **compare** output files
|
||||
- **if** a correct input is given **compare** density matrices
|
||||
"""
|
||||
def setUp(self):
|
||||
"""
|
||||
"""
|
||||
conf_file = _rpath + 'example.cfg'
|
||||
self.pars = ConfigParameters(conf_file)
|
||||
self.pars.parse_input()
|
||||
vasp_data = vaspio.VaspData(_rpath + 'one_site/')
|
||||
self.el_struct = elstruct.ElectronicStructure(vasp_data)
|
||||
|
||||
efermi = vasp_data.doscar.efermi
|
||||
eigvals = vasp_data.eigenval.eigs - efermi
|
||||
ferw = vasp_data.eigenval.ferw
|
||||
emin, emax = self.pars.groups[0]['ewindow']
|
||||
|
||||
self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0)
|
||||
self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], eigvals, ferw)
|
||||
|
||||
# Scenario 1
|
||||
def test_example(self):
|
||||
testout = _rpath + 'projshells.out.test'
|
||||
nion, ns, nk, nlm, nbtot = self.proj_sh.proj_win.shape
|
||||
with open(testout, 'wt') as f:
|
||||
f.write("pars: %s\n"%(self.pars.shells[0]))
|
||||
for ion in xrange(nion):
|
||||
for isp in xrange(ns):
|
||||
for ik in xrange(nk):
|
||||
ib1 = self.proj_gr.ib_win[ik, 0, 0]
|
||||
ib2 = self.proj_gr.ib_win[ik, 0, 1]
|
||||
f.write("%i %i\n"%(ib1, ib2))
|
||||
for ib in xrange(ib2 - ib1 + 1):
|
||||
for ilm in xrange(nlm):
|
||||
p = self.proj_sh.proj_win[ion, isp, ik, ilm, ib]
|
||||
f.write("%5i %s\n"%(ilm+1, p))
|
||||
|
||||
expected_file = _rpath + 'projshells.out'
|
||||
self.assertFileEqual(testout, expected_file)
|
||||
|
||||
# Scenario 2
|
||||
def test_dens_mat(self):
|
||||
dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
|
||||
testout = _rpath + 'densmat.out.test'
|
||||
with open(testout, 'wt') as f:
|
||||
f.write("density matrix: %s\n"%(dens_mat))
|
||||
f.write("overlap matrix: %s\n"%(overl))
|
||||
|
||||
expected_file = _rpath + 'densmat.out'
|
||||
self.assertFileEqual(testout, expected_file)
|
||||
|
0
python/vasp/test/_vaspio/__init__.py
Normal file
0
python/vasp/test/_vaspio/__init__.py
Normal file
Loading…
Reference in New Issue
Block a user