mirror of
https://github.com/triqs/dft_tools
synced 2024-11-18 12:03:50 +01:00
80 lines
3.0 KiB
Python
80 lines
3.0 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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import mytest
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################################################################################
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#
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# TestProjectorShell
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#
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################################################################################
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class TestProjectorShell(mytest.MyTestCase):
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"""
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Class:
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ProjectorShell(sh_pars, proj_raw)
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Scenarios:
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- **if** a correct input is given **compare** output files
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- **if** a correct input is given **compare** density matrices
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"""
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def setUp(self):
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"""
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"""
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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 = vasp_data.doscar.efermi
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# eigvals = vasp_data.eigenval.eigs - efermi
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efermi = self.el_struct.efermi
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eigvals = self.el_struct.eigvals - efermi
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emin, emax = self.pars.groups[0]['ewindow']
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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], eigvals)
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# Scenario 1
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def test_example(self):
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testout = _rpath + 'projshells.out.test'
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nion, ns, nk, nlm, nbtot = self.proj_sh.proj_win.shape
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with open(testout, 'wt') as f:
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f.write("pars: %s\n"%(self.pars.shells[0]))
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for ion in range(nion):
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for isp in range(ns):
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for ik in range(nk):
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ib1 = self.proj_sh.ib_win[ik, 0, 0]
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ib2 = self.proj_sh.ib_win[ik, 0, 1]
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f.write("%i %i\n"%(ib1, ib2))
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for ib in range(ib2 - ib1 + 1):
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for ilm in range(nlm):
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p = self.proj_sh.proj_win[ion, isp, ik, ilm, ib]
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f.write("%5i %f %f\n"%(ilm+1, p.real, p.imag))
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expected_file = _rpath + 'projshells.out'
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self.assertFileEqual(testout, expected_file)
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# Scenario 2
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def test_dens_mat(self):
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dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
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testout = _rpath + 'densmat.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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expected_file = _rpath + 'densmat.out'
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self.assertFileEqual(testout, expected_file)
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