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This test suite is based on V d-projectors in SrVO3. The data have been recalculated to obtain the correct format of LOCPROJ. Also, some small but important changes are introduced to the LOCPROJ parser and class ElectronicStructure. Specifically, eigenvalues, Fermi-weights, and Fermi level are now read from LOCPROJ instead of EIGENVAL and DOSCAR. Besides, LOCPROJ now provides the value of NCDIJ instead of NSPIN. Basically, with these changes EIGENVAL and DOSCAR are no longer needed. Although corresponding parseres will remain in 'vaspio.py' they will not be used for standard operations.
78 lines
2.9 KiB
Python
78 lines
2.9 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 pytriqs.applications.dft.converters.plovasp.vaspio import VaspData
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from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
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from pytriqs.applications.dft.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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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], 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 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_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 xrange(ib2 - ib1 + 1):
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for ilm in xrange(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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