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Added DOSMESH option to section [General]

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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.
This commit is contained in:
Oleg E. Peil 2015-11-10 16:40:46 +01:00
parent bf34d968cc
commit 0eb574b5c8
2 changed files with 63 additions and 9 deletions
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44
python/vasp/inpconf.py
View File

@ -70,7 +70,8 @@ class ConfigParameters:
self.gen_optional = {
'basename' : ('basename', str, 'vasp'),
'efermi' : ('efermi', float)}
'efermi' : ('efermi', float),
'dosmesh': ('dosmesh', self.parse_string_dosmesh)}
#
# Special parsers
@ -97,6 +98,7 @@ class ConfigParameters:
i1, i2 = tuple(map(int, match.groups()[:2]))
mess = "First index of the range must be smaller or equal to the second"
assert i1 <= i2, mess
# Note that we need to subtract 1 from VASP indices
ion_list = np.array(range(i1 - 1, i2))
else:
# Check if a set of indices is given
@ -165,6 +167,46 @@ class ConfigParameters:
return mat
################################################################################
#
# parse_string_ion_list()
#
################################################################################
def parse_string_dosmesh(self, par_str):
"""
Two formats are accepted:
# Two floats (energy range) and an integer (number of energy points).
# One integer (number of energy points). In this case the energy
range is taken to be equal to EMIN, EMAX of a shell.
The parser returns a dictionary:
{'n_points': int,
'emin': float,
'emax': float}
If the second option is used, 'emin' and 'emax' are undefined
and set to 'nan'.
"""
stmp = par_str.split()
if len(stmp) == 3:
emin, emax = float(stmp[0]), float(stmp[1])
n_points = int(stmp[2])
elif len(stmp) == 1:
n_points = int(stmp[0])
emin = emax = float('nan')
else:
err_mess = "DOSMESH must be either 'EMIN EMAX NPOINTS' or 'NPOINTS'"
raise ValueError(err_mess)
dos_pars = {
'n_points': n_points,
'emin': emin,
'emax': emax}
return dos_pars
################################################################################
#
# parse_parameter_set()

28
python/vasp/plotools.py
View File

@ -520,14 +520,26 @@ def generate_plo(conf_pars, el_struct):
print
print "Overlap:"
print ov
print
print "Evaluating DOS..."
emesh = np.linspace(-3.0, 7.0, 4001)
dos = pshells[pgroup.ishells[0]].density_of_states(el_struct, emesh)
de = emesh[1] - emesh[0]
ntot = (dos[1:,...] + dos[:-1,...]).sum(0) / 2 * de
print " Total number of states:", ntot
np.savetxt('pdos.dat', np.vstack((emesh.T, dos[:, 0, 0, :].T)).T)
if 'dosmesh' in conf_pars.general:
print
print "Evaluating DOS..."
mesh_pars = conf_pars.general['dosmesh']
if np.isnan(mesh_pars['emin']):
dos_emin = pgroup.emin
dos_emax = pgroup.emax
else:
dos_emin = mesh_pars['emin']
dos_emax = mesh_pars['emax']
n_points = mesh_pars['n_points']
emesh = np.linspace(dos_emin, dos_emax, n_points)
dos = pshells[pgroup.ishells[0]].density_of_states(el_struct, emesh)
de = emesh[1] - emesh[0]
ntot = (dos[1:,...] + dos[:-1,...]).sum(0) / 2 * de
print " Total number of states:", ntot
for io in xrange(dos.shape[2]):
np.savetxt('pdos_%i.dat'%(io), np.vstack((emesh.T, dos[:, 0, io, :].T)).T)
pgroups.append(pgroup)
return pshells, pgroups