mirror of
https://github.com/triqs/dft_tools
synced 2024-06-28 16:12:36 +02:00
819fc987f0
The files from the original vasp-interface repository are reshuffled in accord with the directory structure of dft_tools. Some of the directories, such as 'test' (unit tests for the interface), 'examples' (simple examples for the development purposes) are temporarily placed into 'python/vasp' directory to avoid confusion with integral tests and examples of dft_tools.
87 lines
2.7 KiB
Python
87 lines
2.7 KiB
Python
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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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