diff --git a/python/triqs_dft_tools/converters/plovasp/proj_shell.py b/python/triqs_dft_tools/converters/plovasp/proj_shell.py index 9d877644..32461f57 100644 --- a/python/triqs_dft_tools/converters/plovasp/proj_shell.py +++ b/python/triqs_dft_tools/converters/plovasp/proj_shell.py @@ -176,9 +176,6 @@ class ProjectorShell: matrix = raw_matrix ndim = nrow - print("ndim = {}".format(ndim)) - print("nrow = {}".format(nrow)) - print("nm = {}".format(nm)) self.tmatrices = np.zeros((nion, nrow, nm), dtype=np.complex128) for io in range(nion): @@ -189,7 +186,7 @@ class ProjectorShell: # If no transformation matrices are provided define a default one self.do_transform = False - ns_dim = 1 #2 if self.nc_flag else 1 + ns_dim = 1 ndim = nm * ns_dim # We still need the matrices for the output @@ -212,14 +209,14 @@ class ProjectorShell: according to the shell parameters. If necessary the projectors are transformed usin 'self.tmatrices'. """ - + nion = self.nion nproj, ns, nk, nb = proj_raw.shape if self.nc_flag == 0: nlm = self.lm2 - self.lm1 else: nlm = 2*(self.lm2 - self.lm1) - + if self.do_transform: ndim = self.tmatrices.shape[1] 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) for io, ion in enumerate(self.ion_list): 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 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, :, :, :] - break + break ################################################################################ # @@ -261,8 +258,7 @@ class ProjectorShell: self.ib_win = ib_win self.ib_min = ib_min self.ib_max = ib_max - nb_max = ib_max - ib_min + 1 - print("nb_max : {}".format(nb_max)) + nb_max = ib_max - ib_min + 1 # Set the dimensions of the array nion, ns, nk, nlm, nbtot = self.proj_arr.shape @@ -286,7 +282,7 @@ class ProjectorShell: ib1 = self.ib_win[ik, is_b, 0] ib2 = self.ib_win[ik, is_b, 1] + 1 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, ...] # VASP.6. array_sum = np.sum(proj_k) - if np.isnan(array_sum) == True: + if np.isnan(array_sum) == True: count_nan += 1 if self.nc_flag == True: 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() # 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 itt[1:, :] -= 1 for isp in range(ns):