mirror of https://github.com/triqs/dft_tools
95 lines
3.5 KiB
Python
95 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 h5 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 TestProjectorGroupCompl(mytest.MyTestCase):
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"""
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Class:
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ProjectorGroupCompl(sh_pars, proj_raw)
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Scenarios:
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- **test** that unequal number of bands at different k-points gives error
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- **test** that COMLEMENT=TRUE gives orthonormal projectors
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"""
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def setUp(self):
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conf_file = _rpath + 'example.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 + 'one_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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def test_num_bands(self):
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self.pars.groups[0]['complement'] = True
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err_mess = "At each band the same number"
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with self.assertRaisesRegex(AssertionError, err_mess):
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self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals)
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def test_compl(self):
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self.pars.groups[0]['complement'] = True
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self.pars.groups[0]['bands'] = [10, 25]
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self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals)
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self.proj_gr.orthogonalize()
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self.proj_gr.calc_complement(self.eigvals)
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temp = self.proj_gr.normion
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self.proj_gr.normion = False
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block_maps, ndim = self.proj_gr.get_block_matrix_map()
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self.proj_gr.normion = temp
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_, ns, nk, _, _ = self.proj_gr.shells[0].proj_win.shape
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# Note that 'ns' and 'nk' are the same for all shells
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for isp in range(ns):
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for ik in range(nk):
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print(('ik',ik))
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bmin = self.proj_gr.ib_win[ik, isp, 0]
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bmax = self.proj_gr.ib_win[ik, isp, 1]+1
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nb = bmax - bmin
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p_mat = np.zeros((ndim, nb), dtype=complex)
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#print(bmin,bmax,nb)
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# Combine all projectors of the group to one block projector
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for bl_map in block_maps:
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p_mat[:, :] = 0.0j # !!! Clean-up from the last k-point and block!
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for ibl, block in enumerate(bl_map):
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i1, i2 = block['bmat_range']
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ish, ion = block['shell_ion']
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nlm = i2 - i1 + 1
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shell = self.proj_gr.shells[ish]
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p_mat[i1:i2, :nb] = shell.proj_win[ion, isp, ik, :nlm, :nb]
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overlap_L = np.dot(p_mat.conjugate().transpose(),p_mat)
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overlap_N = np.dot(p_mat,p_mat.conjugate().transpose())
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assert np.all(np.abs(np.eye(overlap_N.shape[0]) - overlap_N) < 1e-13)
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assert np.all(np.abs(np.eye(overlap_L.shape[0]) - overlap_L) < 1e-13)
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