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https://github.com/triqs/dft_tools
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Added a test suite for ProjectorGroup class
A preliminary test suite for class 'ProjectorGroup' was added. Currently, only a simplest test is performed testing that after the input is processed the resulting projectors selected within a given energy window are corret.
This commit is contained in:
Oleg E. Peil
Michel Ferrero
parent
9bbd71afb9
commit
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115
python/converters/vasp/test/plotools/projgroups.out
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python/converters/vasp/test/plotools/projgroups.out
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pars: {'normalize': True, 'index': '1', 'emin': -15.0, 'emax': 5.0, 'normion': False, 'shells': [0]}
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55
python/converters/vasp/test/plotools/test_projgroups.py
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python/converters/vasp/test/plotools/test_projgroups.py
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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 ProjectorShell, ProjectorGroup
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import mytest
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################################################################################
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#
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# TestProjectorGroup
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#
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################################################################################
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class TestProjectorGroup(mytest.MyTestCase):
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"""
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Class:
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ProjectorGroup(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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print pars.groups
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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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shells = [ProjectorShell(pars.shells[0], vasp_data.plocar.plo)]
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proj_gr = ProjectorGroup(pars.groups[0], shells, eigvals)
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# proj_sh.select_projectors(ib_win, nb_min, nb_max)
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#
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testout = 'projgroups.out.test'
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nion, ns, nk, nbtot, nlm = proj_gr.shells[0].proj_win.shape
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with open(testout, 'wt') as f:
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f.write("pars: %s\n"%(pars.groups[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 = proj_gr.ib_win[ik, 0, 0]
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ib2 = proj_gr.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 - proj_gr.nb_min + 1):
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for ilm in xrange(nlm):
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p = proj_gr.shells[0].proj_win[ion, isp, ik, ib, ilm]
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f.write("%5i %s\n"%(ilm+1, p))
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expected_file = 'projgroups.out'
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self.assertFileEqual(testout, expected_file)
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