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fix outstanding issues and formatting

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This commit is contained in:
Alexander Hampel 2022-10-05 08:23:59 -04:00
parent d36467402e
commit 51d4ef2a27
1 changed files with 9 additions and 13 deletions
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22
python/triqs_dft_tools/converters/plovasp/proj_shell.py
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@ -176,9 +176,6 @@ class ProjectorShell:
matrix = raw_matrix matrix = raw_matrix
ndim = nrow ndim = nrow
print("ndim = {}".format(ndim))
print("nrow = {}".format(nrow))
print("nm = {}".format(nm))
self.tmatrices = np.zeros((nion, nrow, nm), dtype=np.complex128) self.tmatrices = np.zeros((nion, nrow, nm), dtype=np.complex128)
for io in range(nion): for io in range(nion):
@ -189,7 +186,7 @@ class ProjectorShell:
# If no transformation matrices are provided define a default one # If no transformation matrices are provided define a default one
self.do_transform = False self.do_transform = False
ns_dim = 1 #2 if self.nc_flag else 1 ns_dim = 1
ndim = nm * ns_dim ndim = nm * ns_dim
# We still need the matrices for the output # We still need the matrices for the output
@ -212,14 +209,14 @@ class ProjectorShell:
according to the shell parameters. according to the shell parameters.
If necessary the projectors are transformed usin 'self.tmatrices'. If necessary the projectors are transformed usin 'self.tmatrices'.
""" """
nion = self.nion nion = self.nion
nproj, ns, nk, nb = proj_raw.shape nproj, ns, nk, nb = proj_raw.shape
if self.nc_flag == 0: if self.nc_flag == 0:
nlm = self.lm2 - self.lm1 nlm = self.lm2 - self.lm1
else: else:
nlm = 2*(self.lm2 - self.lm1) nlm = 2*(self.lm2 - self.lm1)
if self.do_transform: if self.do_transform:
ndim = self.tmatrices.shape[1] ndim = self.tmatrices.shape[1]
self.proj_arr = np.zeros((nion, ns, nk, ndim, nb), dtype=np.complex128) self.proj_arr = np.zeros((nion, ns, nk, ndim, nb), dtype=np.complex128)
@ -242,12 +239,12 @@ class ProjectorShell:
self.proj_arr = np.zeros((nion, ns, nk, nlm, nb), dtype=np.complex128) self.proj_arr = np.zeros((nion, ns, nk, nlm, nb), dtype=np.complex128)
for io, ion in enumerate(self.ion_list): for io, ion in enumerate(self.ion_list):
qcoord = structure['qcoords'][ion] qcoord = structure['qcoords'][ion]
for m in range(nlm): for m in range(nlm):
# Here we search for the index of the projector with the given isite/l/m indices # Here we search for the index of the projector with the given isite/l/m indices
for ip, par in enumerate(proj_params): for ip, par in enumerate(proj_params):
if par['isite'] - 1 == ion and par['l'] == self.lorb and par['m'] == m: if par['isite'] - 1 == ion and par['l'] == self.lorb and par['m'] == m:
self.proj_arr[io, :, :, m, :] = proj_raw[ip, :, :, :] self.proj_arr[io, :, :, m, :] = proj_raw[ip, :, :, :]
break break
################################################################################ ################################################################################
# #
@ -261,8 +258,7 @@ class ProjectorShell:
self.ib_win = ib_win self.ib_win = ib_win
self.ib_min = ib_min self.ib_min = ib_min
self.ib_max = ib_max self.ib_max = ib_max
nb_max = ib_max - ib_min + 1 nb_max = ib_max - ib_min + 1
print("nb_max : {}".format(nb_max))
# Set the dimensions of the array # Set the dimensions of the array
nion, ns, nk, nlm, nbtot = self.proj_arr.shape nion, ns, nk, nlm, nbtot = self.proj_arr.shape
@ -286,7 +282,7 @@ class ProjectorShell:
ib1 = self.ib_win[ik, is_b, 0] ib1 = self.ib_win[ik, is_b, 0]
ib2 = self.ib_win[ik, is_b, 1] + 1 ib2 = self.ib_win[ik, is_b, 1] + 1
ib_win = ib2 - ib1 ib_win = ib2 - ib1
self.proj_win[:, isp, ik, :, :ib_win] = self.proj_arr[:, isp, ik, :, ib1:ib2] self.proj_win[:, isp, ik, :, :ib_win] = self.proj_arr[:, isp, ik, :, ib1:ib2]
################################################################################ ################################################################################
# #
@ -325,7 +321,7 @@ class ProjectorShell:
proj_k = self.proj_win[io, isp, ik, ...] proj_k = self.proj_win[io, isp, ik, ...]
# VASP.6. # VASP.6.
array_sum = np.sum(proj_k) array_sum = np.sum(proj_k)
if np.isnan(array_sum) == True: if np.isnan(array_sum) == True:
count_nan += 1 count_nan += 1
if self.nc_flag == True: if self.nc_flag == True:
occ_mats[isp, io, :, :] += 0.5 * np.dot(proj_k * occ[ib1:ib2], proj_k.T.conj()).real * weight occ_mats[isp, io, :, :] += 0.5 * np.dot(proj_k * occ[ib1:ib2], proj_k.T.conj()).real * weight
@ -424,7 +420,7 @@ class ProjectorShell:
w_k[ik, ib, isp, io, :] = proj_k * proj_k.conj() w_k[ik, ib, isp, io, :] = proj_k * proj_k.conj()
# eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi # eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi
itt = el_struct.kmesh['itet'].T itt = el_struct.kmesh['itet'].T.copy()
# k-indices are starting from 0 in Python # k-indices are starting from 0 in Python
itt[1:, :] -= 1 itt[1:, :] -= 1
for isp in range(ns): for isp in range(ns):