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Added site-dependent phases to projectors

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Now the projectors are defined in agreement with the formulas
in Amadon et al. Specifically, the phase exp(-i k Q) for site Q
is included.
This commit is contained in:
Oleg E. Peil 2016-09-13 11:47:13 +02:00
parent 1fa0ab67b0
commit 0ae83d18b3
3 changed files with 27 additions and 6 deletions
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14
python/converters/plovasp/elstruct.py
View File

@ -116,6 +116,20 @@ class ElectronicStructure:
# Check that the number of atoms is the same in PLOCAR and POSCAR
# natom_plo = vasp_data.plocar.params['nion']
# assert natom_plo == self.natom, "PLOCAR is inconsistent with POSCAR (number of atoms)"
self.structure = {'a_brav': vasp_data.poscar.a_brav}
self.structure['nqtot'] = vasp_data.poscar.nq
self.structure['ntypes'] = vasp_data.poscar.ntypes
self.structure['nq_types'] = vasp_data.poscar.nions
# Concatenate coordinates grouped by type into one array
self.structure['qcoords'] = np.vstack(vasp_data.poscar.q_types)
self.structure['type_of_ion'] = vasp_data.poscar.type_of_ion
# FIXME: This can be removed if ion coordinates are stored in a continuous array
## Construct a map to access coordinates by index
# self.structure['ion_index'] = []
# for isort, nq in enumerate(self.structure['nq_types']):
# for iq in xrange(nq):
# self.structure['ion_index'].append((isort, iq))
def debug_density_matrix(self):
"""

2
python/converters/plovasp/plotools.py
View File

@ -109,7 +109,7 @@ def generate_plo(conf_pars, el_struct):
print " Generating %i shell%s..."%(nshell, '' if nshell == 1 else 's')
pshells = []
for sh_par in conf_pars.shells:
pshell = ProjectorShell(sh_par, proj_raw, el_struct.proj_params, el_struct.nc_flag)
pshell = ProjectorShell(sh_par, proj_raw, el_struct.proj_params, el_struct.kmesh, el_struct.structure, el_struct.nc_flag)
print
print " Shell : %s"%(pshell.user_index)
print " Orbital l : %i"%(pshell.lorb)

17
python/converters/plovasp/proj_shell.py
View File

@ -68,7 +68,7 @@ class ProjectorShell:
- proj_raw (numpy.array) : array of raw projectors
"""
def __init__(self, sh_pars, proj_raw, proj_params, nc_flag):
def __init__(self, sh_pars, proj_raw, proj_params, kmesh, structure, nc_flag):
self.lorb = sh_pars['lshell']
self.ion_list = sh_pars['ion_list']
self.user_index = sh_pars['user_index']
@ -84,7 +84,7 @@ class ProjectorShell:
self.ndim = self.extract_tmatrices(sh_pars)
self.nion = len(self.ion_list)
self.extract_projectors(proj_raw, proj_params)
self.extract_projectors(proj_raw, proj_params, kmesh, structure)
################################################################################
#
@ -203,7 +203,7 @@ class ProjectorShell:
# extract_projectors
#
################################################################################
def extract_projectors(self, proj_raw, proj_params):
def extract_projectors(self, proj_raw, proj_params, kmesh, structure):
"""
Extracts projectors for the given shell.
@ -223,13 +223,16 @@ class ProjectorShell:
ndim = self.tmatrices.shape[1]
self.proj_arr = np.zeros((nion, ns, nk, ndim, nb), dtype=np.complex128)
for ik in xrange(nk):
kp = kmesh['kpoints'][ik]
for io, ion in enumerate(self.ion_list):
proj_k = np.zeros((ns, nlm, nb), dtype=np.complex128)
qcoord = structure['qcoords'][ion]
kphase = np.exp(-2.0j * np.pi * np.dot(kp, qcoord))
for m in xrange(nlm):
# Here we search for the index of the projector with the given isite/l/m indices
for ip, par in enumerate(proj_params):
if par['isite'] - 1 == ion and par['l'] == self.lorb and par['m'] == m:
proj_k[:, m, :] = proj_raw[ip, :, ik, :]
proj_k[:, m, :] = proj_raw[ip, :, ik, :] * kphase
break
for isp in xrange(ns):
self.proj_arr[io, isp, ik, :, :] = np.dot(self.tmatrices[io, :, :], proj_k[isp, :, :])
@ -238,11 +241,15 @@ class ProjectorShell:
# No transformation: just copy the projectors as they are
self.proj_arr = np.zeros((nion, ns, nk, nlm, nb), dtype=np.complex128)
for io, ion in enumerate(self.ion_list):
qcoord = structure['qcoords'][ion]
for m in xrange(nlm):
# Here we search for the index of the projector with the given isite/l/m indices
for ip, par in enumerate(proj_params):
if par['isite'] - 1 == ion and par['l'] == self.lorb and par['m'] == m:
self.proj_arr[io, :, :, m, :] = proj_raw[ip, :, :, :]
for ik in xrange(nk):
kp = kmesh['kpoints'][ik]
kphase = np.exp(-2.0j * np.pi * np.dot(kp, qcoord))
self.proj_arr[io, :, :, m, :] = proj_raw[ip, :, :, :] * kphase
break