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https://github.com/triqs/dft_tools
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0c4e3ad006
When a ProjectorShell is created it creates a view of the full
projector array with orbital 'ilm' and band 'ib' indices interchanged.
The reason for this is that this corresponds more naturally to the
definition of the projector P_{m\nu} and also allows for multiplications
of projector matrices without additional transposition.
The tests have been modified accordingly.
57 lines
1.8 KiB
Python
57 lines
1.8 KiB
Python
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import numpy as np
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import vaspio
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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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"""
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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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