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dft_tools/python/converters/vasp/test/_plotools/test_projshells.py

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import numpy as np
import vaspio
import elstruct
from inpconf import ConfigParameters
from plotools import select_bands, ProjectorShell
import mytest
################################################################################
#
# TestProjectorShell
#
################################################################################
class TestProjectorShell(mytest.MyTestCase):
"""
Class:
ProjectorShell(sh_pars, proj_raw)
Scenarios:
- compare output for a correct input
- test density matrix
"""
# Scenario 1
def test_example(self):
conf_file = 'example.cfg'
pars = ConfigParameters(conf_file)
pars.parse_input()
vasp_data = vaspio.VaspData('./')
efermi = vasp_data.doscar.efermi
eigvals = vasp_data.eigenval.eigs - efermi
emin = pars.groups[0]['emin']
emax = pars.groups[0]['emax']
ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
proj_sh = ProjectorShell(pars.shells[0], vasp_data.plocar.plo)
proj_sh.select_projectors(ib_win, nb_min, nb_max)
testout = 'projshells.out.test'
nion, ns, nk, nlm, nbtot = proj_sh.proj_win.shape
with open(testout, 'wt') as f:
f.write("pars: %s\n"%(pars.shells[0]))
for ion in xrange(nion):
for isp in xrange(ns):
for ik in xrange(nk):
ib1 = ib_win[ik, 0, 0]
ib2 = ib_win[ik, 0, 1]
f.write("%i %i\n"%(ib1, ib2))
for ib in xrange(ib2 - nb_min + 1):
for ilm in xrange(nlm):
p = proj_sh.proj_win[ion, isp, ik, ilm, ib]
f.write("%5i %s\n"%(ilm+1, p))
expected_file = 'projshells.out'
self.assertFileEqual(testout, expected_file)
# Scenario 2
def test_dens_mat(self):
conf_file = 'example.cfg'
pars = ConfigParameters(conf_file)
pars.parse_input()
vasp_data = vaspio.VaspData('./')
el_struct = elstruct.ElectronicStructure(vasp_data)
efermi = el_struct.efermi
eigvals = el_struct.eigvals - efermi
emin = pars.groups[0]['emin']
emax = pars.groups[0]['emax']
ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
proj_sh = ProjectorShell(pars.shells[0], vasp_data.plocar.plo)
proj_sh.select_projectors(ib_win, nb_min, nb_max)
dens_mat = proj_sh.density_matrix(el_struct)
print dens_mat
testout = 'densmat.out.test'
with open(testout, 'wt') as f:
f.write("density matrix: %s\n"%(dens_mat))
expected_file = 'densmat.out'
self.assertFileEqual(testout, expected_file)