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https://github.com/triqs/dft_tools
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3317371762
A method 'density_matrix()' for evaluating a density matrix of a given shell has been added to class ProjectorShell. It requires an ElectronicStructure object as an input an by default produces a site- and spin-diagonal part of the density matrix using the Fermi-weights obtained directly from VASP. Ideally, this density matrix should coincide with the one calculated within VASP itself (inside the LDA+U module). Corresponding sanity test has been added, which shows only that the calculation does not crash. Real numerical tests are needed.
80 lines
3.0 KiB
Python
80 lines
3.0 KiB
Python
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import numpy as np
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import vaspio
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from inpconf import ConfigParameters
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from plotools import ProjectorShell, 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 TestProjectorGroup(mytest.MyTestCase):
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"""
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Class:
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ProjectorGroup(sh_pars, proj_raw)
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Scenarios:
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- test output for a correct input
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- test the output of 'orthogonalization()' (sanity check)
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"""
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def setUp(self):
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conf_file = 'example.cfg'
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self.pars = ConfigParameters(conf_file)
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self.pars.parse_input()
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self.vasp_data = vaspio.VaspData('./')
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efermi = self.vasp_data.doscar.efermi
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eigvals = self.vasp_data.eigenval.eigs - efermi
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self.shells = [ProjectorShell(self.pars.shells[0], self.vasp_data.plocar.plo)]
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self.proj_gr = ProjectorGroup(self.pars.groups[0], self.shells, eigvals)
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# Scenario 1
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def test_example(self):
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# proj_sh.select_projectors(ib_win, nb_min, nb_max)
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#
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testout = 'projgroups.out.test'
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nion, ns, nk, nlm, nbtot = self.proj_gr.shells[0].proj_win.shape
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with open(testout, 'wt') as f:
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f.write("pars: %s\n"%(self.pars.groups[0]))
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for ion in xrange(nion):
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for isp in xrange(ns):
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for ik in xrange(nk):
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ib1 = self.proj_gr.ib_win[ik, 0, 0]
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ib2 = self.proj_gr.ib_win[ik, 0, 1]
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f.write("%i %i\n"%(ib1, ib2))
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ib1w = ib1 - self.proj_gr.nb_min
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ib2w = ib2 - self.proj_gr.nb_min + 1
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for ib in xrange(ib1w, ib2w):
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for ilm in xrange(nlm):
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p = self.proj_gr.shells[0].proj_win[ion, isp, ik, ilm, ib]
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f.write("%5i %s\n"%(ilm+1, p))
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# Scenario 2
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def test_ortho(self):
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self.proj_gr.orthogonalize()
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testout = 'projortho.out.test'
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nion, ns, nk, nlm, nbtot = self.proj_gr.shells[0].proj_win.shape
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with open(testout, 'wt') as f:
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f.write("pars: %s\n"%(self.pars.groups[0]))
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for ion in xrange(nion):
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for isp in xrange(ns):
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for ik in xrange(nk):
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ib1 = self.proj_gr.ib_win[ik, 0, 0]
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ib2 = self.proj_gr.ib_win[ik, 0, 1]
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f.write("%i %i\n"%(ib1, ib2))
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ib1w = ib1 - self.proj_gr.nb_min
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ib2w = ib2 - self.proj_gr.nb_min + 1
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for ib in xrange(ib1w, ib2w):
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for ilm in xrange(nlm):
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p = self.proj_gr.shells[0].proj_win[ion, isp, ik, ilm, ib]
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f.write("%5i %s\n"%(ilm+1, p))
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expected_file = 'projortho.out'
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self.assertFileEqual(testout, expected_file)
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