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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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8
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
@ -262,7 +259,6 @@ class ProjectorShell:
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
@ -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):