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))
