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Fixed 'generate_ortho_plos()' to produce orthogonalized PLOs

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This commit is contained in:
Oleg Peil 2015-03-01 11:42:18 +01:00 committed by Michel Ferrero
parent d0a75edec3
commit b6250477f2
1 changed files with 17 additions and 16 deletions
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33
python/converters/vasp/python/plotools.py
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@ -67,9 +67,9 @@ def orthogonalize_projector_matrix(p_matrix):
return (p_ortho, overlap, eig) return (p_ortho, overlap, eig)
################################################################################ ################################################################################
# check_vasp_data_consistency() # check_data_consistency()
################################################################################ ################################################################################
def check_vasp_data_consistency(vasp_data): def check_data_consistency(pars, el_struct):
""" """
Check the consistency of the VASP data. Check the consistency of the VASP data.
""" """
@ -99,8 +99,6 @@ def select_bands(eigvals, emin, emax):
raise Exception("Energy window does not overlap with the band structure") raise Exception("Energy window does not overlap with the band structure")
nk, nband, ns_band = eigvals.shape nk, nband, ns_band = eigvals.shape
print nk, nband, ns_band
print emin, emax
ib_win = np.zeros((nk, ns_band, 2), dtype=np.int32) ib_win = np.zeros((nk, ns_band, 2), dtype=np.int32)
nb_min = 10000000 nb_min = 10000000
@ -278,7 +276,7 @@ class ProjectorShell:
# Set the dimensions of the array # Set the dimensions of the array
nb_win = self.nb_max - self.nb_min + 1 nb_win = self.nb_max - self.nb_min + 1
nion, ns, nk, nlm, nbtot = self.proj_arr.shape nion, ns, nk, nlm, nbtot = self.proj_arr.shape
# !!! Note that the order is changed below !!! # !!! Note that the order of the two last indices is different !!!
self.proj_win = np.zeros((nion, ns, nk, nlm, nb_win), dtype=np.complex128) self.proj_win = np.zeros((nion, ns, nk, nlm, nb_win), dtype=np.complex128)
# Select projectors for a given energy window # Select projectors for a given energy window
@ -327,32 +325,35 @@ class ProjectorShell:
def generate_ortho_plos(conf_pars, vasp_data): def generate_ortho_plos(conf_pars, el_struct):
""" """
Parameters Parameters
---------- ----------
conf_pars (dict) : dictionary of input parameters (from conf-file) conf_pars (dict) : dictionary of input parameters (from conf-file)
vasp_data (dict) : dictionary of object representing various VASP files el_struct : ElectronicStructure object
""" """
check_vasp_data_consistency(vasp_data) check_data_consistency(conf_pars, el_struct)
proj_raw = vaps_data['plocar'].plo proj_raw = el_struct.proj_raw
try: try:
efermi = conf_pars.general['efermi'] efermi = conf_pars.general['efermi']
except KeyError: except (KeyError, AttributeError):
efermi = vasp_data['doscar'].efermi efermi = el_struct.efermi
# eigvals(nktot, nband, ispin) are defined with respect to the Fermi level # eigvals(nktot, nband, ispin) are defined with respect to the Fermi level
eigvals = vasp_data['eigenval'].eigs - efermi eigvals = el_struct.eigvals - efermi
shells = [] pshells = []
for sh_par in conf_pars.shells: for sh_par in conf_pars.shells:
shells.append(ProjectorShell(sh_par, proj_raw)) pshells.append(ProjectorShell(sh_par, proj_raw))
groups = [] pgroups = []
for gr_par in conf_pars.groups: for gr_par in conf_pars.groups:
group = ProjectorGroup(gr_par, shells, eigvals) pgroup = ProjectorGroup(gr_par, pshells, eigvals)
pgroup.orthogonalize()
pgroups.append(pgroup)
return pshells, pgroups