mirror of
https://github.com/triqs/dft_tools
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81 lines
2.5 KiB
Python
81 lines
2.5 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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import vaspio
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import elstruct
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from inpconf import ConfigParameters
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from proj_shell import ProjectorShell
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from proj_group import ProjectorGroup
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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 = vaspio.VaspData(_rpath + 'two_site/')
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self.el_struct = elstruct.ElectronicStructure(vasp_data)
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efermi = vasp_data.doscar.efermi
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self.eigvals = vasp_data.eigenval.eigs - efermi
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self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 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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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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# 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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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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