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https://github.com/triqs/dft_tools
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Added DOSMESH option to section [General]
If option DOSMESH is specified a projected DOS for each shell will be output. Energy mesh parameters are given in DOSMESH as DOSMESH = [EMIN EMAX] N_POINTS The parameters in the brackets [] are optional. If only the number of points is specified the energy range is taken to be the same as the projection energy window.
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@ -70,7 +70,8 @@ class ConfigParameters:
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self.gen_optional = {
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'basename' : ('basename', str, 'vasp'),
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'efermi' : ('efermi', float)}
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'efermi' : ('efermi', float),
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'dosmesh': ('dosmesh', self.parse_string_dosmesh)}
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#
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# Special parsers
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@ -97,6 +98,7 @@ class ConfigParameters:
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i1, i2 = tuple(map(int, match.groups()[:2]))
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mess = "First index of the range must be smaller or equal to the second"
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assert i1 <= i2, mess
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# Note that we need to subtract 1 from VASP indices
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ion_list = np.array(range(i1 - 1, i2))
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else:
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# Check if a set of indices is given
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@ -165,6 +167,46 @@ class ConfigParameters:
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return mat
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################################################################################
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#
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# parse_string_ion_list()
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#
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################################################################################
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def parse_string_dosmesh(self, par_str):
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"""
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Two formats are accepted:
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# Two floats (energy range) and an integer (number of energy points).
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# One integer (number of energy points). In this case the energy
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range is taken to be equal to EMIN, EMAX of a shell.
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The parser returns a dictionary:
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{'n_points': int,
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'emin': float,
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'emax': float}
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If the second option is used, 'emin' and 'emax' are undefined
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and set to 'nan'.
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"""
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stmp = par_str.split()
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if len(stmp) == 3:
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emin, emax = float(stmp[0]), float(stmp[1])
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n_points = int(stmp[2])
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elif len(stmp) == 1:
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n_points = int(stmp[0])
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emin = emax = float('nan')
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else:
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err_mess = "DOSMESH must be either 'EMIN EMAX NPOINTS' or 'NPOINTS'"
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raise ValueError(err_mess)
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dos_pars = {
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'n_points': n_points,
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'emin': emin,
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'emax': emax}
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return dos_pars
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################################################################################
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#
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# parse_parameter_set()
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@ -520,14 +520,26 @@ def generate_plo(conf_pars, el_struct):
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print
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print "Overlap:"
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print ov
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print
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print "Evaluating DOS..."
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emesh = np.linspace(-3.0, 7.0, 4001)
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dos = pshells[pgroup.ishells[0]].density_of_states(el_struct, emesh)
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de = emesh[1] - emesh[0]
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ntot = (dos[1:,...] + dos[:-1,...]).sum(0) / 2 * de
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print " Total number of states:", ntot
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np.savetxt('pdos.dat', np.vstack((emesh.T, dos[:, 0, 0, :].T)).T)
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if 'dosmesh' in conf_pars.general:
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print
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print "Evaluating DOS..."
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mesh_pars = conf_pars.general['dosmesh']
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if np.isnan(mesh_pars['emin']):
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dos_emin = pgroup.emin
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dos_emax = pgroup.emax
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else:
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dos_emin = mesh_pars['emin']
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dos_emax = mesh_pars['emax']
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n_points = mesh_pars['n_points']
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emesh = np.linspace(dos_emin, dos_emax, n_points)
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dos = pshells[pgroup.ishells[0]].density_of_states(el_struct, emesh)
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de = emesh[1] - emesh[0]
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ntot = (dos[1:,...] + dos[:-1,...]).sum(0) / 2 * de
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print " Total number of states:", ntot
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for io in xrange(dos.shape[2]):
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np.savetxt('pdos_%i.dat'%(io), np.vstack((emesh.T, dos[:, 0, io, :].T)).T)
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pgroups.append(pgroup)
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return pshells, pgroups
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