dft_tools/test/plovasp/proj_group/test_one_site.py

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 pytriqs.archive import HDFArchive
import mytest

################################################################################
#
# TestProjectorGroup
#
################################################################################
class TestProjectorGroup(mytest.MyTestCase):
    """
    Class:

    ProjectorGroup(sh_pars, proj_raw)

    Scenarios:
    - **test** that orthogonalization is correct
    - **test** that NORMION = True gives the same results
    - **test that HK = TRUE gives correct H(k)
    """
    def setUp(self):
        conf_file = _rpath + 'example.cfg'
        self.pars = ConfigParameters(conf_file)
        self.pars.parse_input()
        vasp_data = VaspData(_rpath + 'one_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.orthogonalize()

        dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)

#        testout = _rpath + 'projortho.out.test'
#        with open(testout, 'wt') as f:
#            f.write("density matrix: %s\n"%(dens_mat))
#            f.write("overlap matrix: %s\n"%(overl))
        testout = _rpath + 'projortho.test.h5'
        with HDFArchive(testout, 'w') as h5test:
            h5test['density_matrix'] = dens_mat
            h5test['overlap_matrix'] = overl

# FIXME: seems redundant, as 'overl' is written to the file anyway
        self.assertEqual(overl, np.eye(5))

#        expected_file = _rpath + 'projortho.out'
        expected_file = _rpath + 'projortho.out.h5'
#        self.assertFileEqual(testout, expected_file)
        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.out.test'
#        with open(testout, 'wt') as f:
#            f.write("density matrix: %s\n"%(dens_mat))
#            f.write("overlap matrix: %s\n"%(overl))
        testout = _rpath + 'projortho.test.h5'
        with HDFArchive(testout, 'w') as h5test:
            h5test['density_matrix'] = dens_mat
            h5test['overlap_matrix'] = overl

# FIXME: seems redundant, as 'overl' is written to the file anyway
        self.assertEqual(overl, np.eye(5))

#        expected_file = _rpath + 'projortho.out'
#        self.assertFileEqual(testout, expected_file)
        expected_file = _rpath + 'projortho.out.h5'
        self.assertH5FileEqual(testout, expected_file)
        
    def test_hk(self):
        self.proj_gr.orthogonalize()
        self.proj_gr.calc_hk(self.eigvals)
        
        testout = _rpath + 'hk.test.h5'
        with HDFArchive(testout, 'w') as h5test:
            h5test['hk'] = self.proj_gr.hk
        expected_file = _rpath + 'hk.out.h5'
        self.assertH5FileEqual(testout, expected_file)