def test_two_spinchannels(self): '''Two spin channels and multiple k-points''' infile = self.get_input('band-separate-spins.out') reffile_s1 = self.get_input('band-separate-spins_s1.dat') reffile_s2 = self.get_input('band-separate-spins_s2.dat') outfile_s1 = self.get_output('band-separate-spins_s1.dat') outfile_s2 = self.get_output('band-separate-spins_s2.dat') outprefix = self.get_output('band-separate-spins') cmdargs = ['-s', infile, outprefix] dp_bands.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile_s1, reffile_s1)) self.assertTrue(common.nxy_file_equals(outfile_s2, reffile_s2))
def test_pdos(self): '''PDOS with broadening-function gauss''' infile = self.get_input('dos_ti.1.out') reffile = self.get_input('band_ti1pdos.dat') outfile = self.get_output('band_ti1pdos.dat') cmdargs = ['-w', infile, outfile] dp_dos.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))
def test_dos_spinpolarized(self): '''DOS with spin polarization and weighted occupation''' infile = self.get_input('band_spin.out') reffile = self.get_input('band_spin-polarized_weight-occ.dat') outfile = self.get_output('band_spin-polarized_weight-occ.dat') cmdargs = ['-w', infile, outfile] dp_dos.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))
def test_dos_sigmarange(self): '''DOS with custom broadening width sigma''' infile = self.get_input('TiO2_band.out') reffile = self.get_input('TiO2_sigma-range7.dat') outfile = self.get_output('TiO2_sigma-range7.dat') cmdargs = ['-s', '7', infile, outfile] dp_dos.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))
def test_dos_mporder(self): '''DOS with custom order of mp function''' infile = self.get_input('TiO2_band.out') reffile = self.get_input('TiO2_mporder1.dat') outfile = self.get_output('TiO2_mporder1.dat') cmdargs = ['-f', 'mp', '-o', '1', infile, outfile] dp_dos.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))
def test_dos_fermi(self): '''DOS with broadening-function fermi and custom broadening-width''' infile = self.get_input('TiO2_band.out') reffile = self.get_input('TiO2_fermi-broadening-width0.15.dat') outfile = self.get_output('TiO2_fermi-broadening-width0.15.dat') cmdargs = ['-f', 'fermi', '-b', '0.15', infile, outfile] dp_dos.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))
def test_dos_grid(self): '''DOS with specified grid separation''' infile = self.get_input('TiO2_band.out') reffile = self.get_input('TiO2_grid-separation.dat') outfile = self.get_output('TiO2_grid-separation.dat') cmdargs = ['-g', '0.03', infile, outfile] dp_dos.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))
def test_dos(self): '''DOS with broadening-function gauss''' infile = self.get_input('TiO2_band.out') reffile = self.get_input('TiO2.dat') outfile = self.get_output('TiO2.dat') cmdargs = [infile, outfile] dp_dos.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))
def test_no_enumeration(self): '''Single spin channel and one k-point without enumeration''' infile = self.get_input('band.out') reffile = self.get_input('band_no-enumeration_tot.dat') outfile = self.get_output('band_no-enumeration_tot.dat') outprefix = self.get_output('band_no-enumeration') cmdargs = ['-N', infile, outprefix] dp_bands.main(cmdargs) self.assertTrue(common.nxy_file_equals(outfile, reffile))