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dft_tools/test/plovasp/proj_group/test_two_site.py

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import os
import rpath
_rpath = os.path.dirname(rpath.__file__) + '/'
import numpy as np
import applications.dft.converters.plovasp.vaspio as vaspio
import applications.dft.converters.plovasp.elstruct as elstruct
from applications.dft.converters.plovasp.inpconf import ConfigParameters
from applications.dft.converters.plovasp.proj_shell import ProjectorShell
from applications.dft.converters.plovasp.proj_group import ProjectorGroup
import mytest
################################################################################
#
# TestProjectorGroup
#
################################################################################
class TestProjectorGroupTwoSite(mytest.MyTestCase):
"""
Tests for a two-site problem.
Class:
ProjectorGroup(sh_pars, proj_raw)
Scenarios:
- **test** that orthogonalization with NORMION = False is correct
- **test** that orthogonalization with NORMION = True is correct
"""
def setUp(self):
conf_file = _rpath + 'example_two_site.cfg'
self.pars = ConfigParameters(conf_file)
self.pars.parse_input()
vasp_data = vaspio.VaspData(_rpath + 'two_site/')
self.el_struct = elstruct.ElectronicStructure(vasp_data)
efermi = vasp_data.doscar.efermi
self.eigvals = vasp_data.eigenval.eigs - efermi
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], self.eigvals)
# Scenario 1
def test_ortho(self):
self.proj_gr.normion = False
self.proj_gr.orthogonalize()
dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
testout = _rpath + 'projortho_2site.out.test'
with open(testout, 'wt') as f:
f.write("density matrix: %s\n"%(dens_mat))
f.write("overlap matrix: %s\n"%(overl))
self.assertEqual(overl[0, 0, ...], np.eye(5))
self.assertEqual(overl[0, 1, ...], np.eye(5))
expected_file = _rpath + 'projortho_2site.out'
self.assertFileEqual(testout, expected_file)
# Scenario 2
def test_ortho_normion(self):
self.proj_gr.normion = True
self.proj_gr.orthogonalize()
dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
testout = _rpath + 'projortho_normion.out.test'
with open(testout, 'wt') as f:
f.write("density matrix: %s\n"%(dens_mat))
f.write("overlap matrix: %s\n"%(overl))
self.assertEqual(overl[0, 0, ...], np.eye(5))
self.assertEqual(overl[0, 1, ...], np.eye(5))
expected_file = _rpath + 'projortho_normion.out'
self.assertFileEqual(testout, expected_file)