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https://github.com/triqs/dft_tools
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fix outstanding issues and formatting
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parent
d36467402e
commit
51d4ef2a27
@ -176,9 +176,6 @@ class ProjectorShell:
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matrix = raw_matrix
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matrix = raw_matrix
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ndim = nrow
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ndim = nrow
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print("ndim = {}".format(ndim))
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print("nrow = {}".format(nrow))
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print("nm = {}".format(nm))
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self.tmatrices = np.zeros((nion, nrow, nm), dtype=np.complex128)
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self.tmatrices = np.zeros((nion, nrow, nm), dtype=np.complex128)
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for io in range(nion):
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for io in range(nion):
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@ -189,7 +186,7 @@ class ProjectorShell:
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# If no transformation matrices are provided define a default one
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# If no transformation matrices are provided define a default one
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self.do_transform = False
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self.do_transform = False
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ns_dim = 1 #2 if self.nc_flag else 1
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ns_dim = 1
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ndim = nm * ns_dim
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ndim = nm * ns_dim
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# We still need the matrices for the output
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# We still need the matrices for the output
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@ -262,7 +259,6 @@ class ProjectorShell:
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self.ib_min = ib_min
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self.ib_min = ib_min
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self.ib_max = ib_max
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self.ib_max = ib_max
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nb_max = ib_max - ib_min + 1
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nb_max = ib_max - ib_min + 1
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print("nb_max : {}".format(nb_max))
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# Set the dimensions of the array
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# Set the dimensions of the array
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nion, ns, nk, nlm, nbtot = self.proj_arr.shape
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nion, ns, nk, nlm, nbtot = self.proj_arr.shape
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@ -424,7 +420,7 @@ class ProjectorShell:
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w_k[ik, ib, isp, io, :] = proj_k * proj_k.conj()
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w_k[ik, ib, isp, io, :] = proj_k * proj_k.conj()
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# eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi
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# eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi
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itt = el_struct.kmesh['itet'].T
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itt = el_struct.kmesh['itet'].T.copy()
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# k-indices are starting from 0 in Python
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# k-indices are starting from 0 in Python
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itt[1:, :] -= 1
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itt[1:, :] -= 1
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for isp in range(ns):
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for isp in range(ns):
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