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dft_tools/test/python/plovasp/proj_group/test_two_site.py

86 lines
2.8 KiB
Python

import os
import rpath
_rpath = os.path.dirname(rpath.__file__) + '/'
import numpy as np
from triqs_dft_tools.converters.plovasp.vaspio import VaspData
from triqs_dft_tools.converters.plovasp.elstruct import ElectronicStructure
from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
from triqs_dft_tools.converters.plovasp.proj_shell import ProjectorShell
from triqs_dft_tools.converters.plovasp.proj_group import ProjectorGroup
from h5 import HDFArchive
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 = VaspData(_rpath + 'two_site/')
self.el_struct = ElectronicStructure(vasp_data)
efermi = self.el_struct.efermi
self.eigvals = self.el_struct.eigvals - efermi
struct = self.el_struct.structure
kmesh = self.el_struct.kmesh
self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, kmesh, struct, 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.test.h5'
with HDFArchive(testout, 'w') as h5test:
h5test['density_matrix'] = dens_mat
h5test['overlap_matrix'] = overl
# FIXME: redundant
self.assertEqual(overl[0, 0, ...], np.eye(5))
self.assertEqual(overl[0, 1, ...], np.eye(5))
expected_file = _rpath + 'projortho_2site.ref.h5'
self.assertH5FileEqual(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.test.h5'
with HDFArchive(testout, 'w') as h5test:
h5test['density_matrix'] = dens_mat
h5test['overlap_matrix'] = overl
# FIXME: redundant
self.assertEqual(overl[0, 0, ...], np.eye(5))
self.assertEqual(overl[0, 1, ...], np.eye(5))
expected_file = _rpath + 'projortho_normion.ref.h5'
self.assertH5FileEqual(testout, expected_file)