mirror of https://github.com/triqs/dft_tools
98 lines
3.5 KiB
Python
98 lines
3.5 KiB
Python
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import os
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import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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import numpy as np
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from triqs_dft_tools.converters.plovasp.vaspio import VaspData
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from triqs_dft_tools.converters.plovasp.elstruct import ElectronicStructure
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from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
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from triqs_dft_tools.converters.plovasp.proj_shell import ProjectorShell
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from triqs_dft_tools.converters.plovasp.proj_group import ProjectorGroup
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from pytriqs.archive import HDFArchive
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import mytest
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################################################################################
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#
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# TestProjectorGroup
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#
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################################################################################
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class TestProjectorGroupTwoSite(mytest.MyTestCase):
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"""
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Tests for a two-site problem.
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Class:
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ProjectorGroup(sh_pars, proj_raw)
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Scenarios:
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- **test** that orthogonalization with NORMION = False is correct
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- **test** that orthogonalization with NORMION = True is correct
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"""
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def setUp(self):
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conf_file = _rpath + 'example_two_site.cfg'
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self.pars = ConfigParameters(conf_file)
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self.pars.parse_input()
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vasp_data = VaspData(_rpath + 'two_site/')
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self.el_struct = ElectronicStructure(vasp_data)
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efermi = self.el_struct.efermi
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self.eigvals = self.el_struct.eigvals - efermi
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struct = self.el_struct.structure
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kmesh = self.el_struct.kmesh
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self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, kmesh, struct, 0)
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self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals)
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# Scenario 1
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def test_ortho(self):
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self.proj_gr.normion = False
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self.proj_gr.orthogonalize()
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dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
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# testout = _rpath + 'projortho_2site.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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# f.write("overlap matrix: %s\n"%(overl))
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testout = _rpath + 'projortho_2site.test.h5'
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with HDFArchive(testout, 'w') as h5test:
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h5test['density_matrix'] = dens_mat
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h5test['overlap_matrix'] = overl
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# FIXME: redundant
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self.assertEqual(overl[0, 0, ...], np.eye(5))
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self.assertEqual(overl[0, 1, ...], np.eye(5))
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# expected_file = _rpath + 'projortho_2site.out'
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# self.assertFileEqual(testout, expected_file)
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expected_file = _rpath + 'projortho_2site.out.h5'
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self.assertH5FileEqual(testout, expected_file)
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# Scenario 2
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def test_ortho_normion(self):
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self.proj_gr.normion = True
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self.proj_gr.orthogonalize()
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dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
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# testout = _rpath + 'projortho_normion.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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# f.write("overlap matrix: %s\n"%(overl))
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testout = _rpath + 'projortho_normion.test.h5'
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with HDFArchive(testout, 'w') as h5test:
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h5test['density_matrix'] = dens_mat
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h5test['overlap_matrix'] = overl
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# FIXME: redundant
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self.assertEqual(overl[0, 0, ...], np.eye(5))
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self.assertEqual(overl[0, 1, ...], np.eye(5))
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# expected_file = _rpath + 'projortho_normion.out'
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# self.assertFileEqual(testout, expected_file)
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expected_file = _rpath + 'projortho_normion.out.h5'
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self.assertH5FileEqual(testout, expected_file)
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