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https://github.com/triqs/dft_tools
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fix read error for tetrahedron data and eigs properties
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parent
6f47a72c4b
commit
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@ -90,17 +90,11 @@ class ElectronicStructure:
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# FIXME: Reading from EIGENVAL is obsolete and should be
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# FIXME: Reading from EIGENVAL is obsolete and should be
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# removed completely.
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# removed completely.
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# if not vasp_data.eigenval.eigs is None:
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if vasp_data.eigenval.eigs is not None:
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if False:
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print("eigvals from EIGENVAL")
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print("eigvals from EIGENVAL")
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self.eigvals = vasp_data.eigenval.eigs
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self.eigvals = vasp_data.eigenval.eigs
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self.ferw = vasp_data.eigenval.ferw.transpose((2, 0, 1))
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self.ferw = vasp_data.eigenval.ferw.transpose((2, 0, 1))
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self.efermi = vasp_data.doscar.efermi
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nk_eig = vasp_data.eigenval.nktot
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assert nk_eig == self.nktot, "PLOCAR is inconsistent with EIGENVAL (number of k-points)"
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# Check that the number of band is the same in PROJCAR and EIGENVAL
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assert nb_plo == self.nband, "PLOCAR is inconsistent with EIGENVAL (number of bands)"
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else:
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else:
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print("eigvals from LOCPROJ")
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print("eigvals from LOCPROJ")
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self.eigvals = vasp_data.plocar.eigs
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self.eigvals = vasp_data.plocar.eigs
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@ -151,7 +145,7 @@ class ElectronicStructure:
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# Spin factor
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# Spin factor
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sp_fac = 2.0 if ns == 1 and self.nc_flag == False else 1.0
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sp_fac = 2.0 if ns == 1 and self.nc_flag == False else 1.0
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if self.nc_flag == False:
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if self.nc_flag == False:
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den_mat = np.zeros((ns, nproj, nproj), dtype=float)
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den_mat = np.zeros((ns, nproj, nproj), dtype=float)
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overlap = np.zeros((ns, nproj, nproj), dtype=float)
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overlap = np.zeros((ns, nproj, nproj), dtype=float)
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@ -184,9 +178,9 @@ class ElectronicStructure:
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out += " "
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out += " "
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out += ''.join(map("{0:12.7f}".format, dov))
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out += ''.join(map("{0:12.7f}".format, dov))
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print(out)
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print(out)
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else:
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else:
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print("!! WARNING !! Non Collinear Routine")
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print("!! WARNING !! Non Collinear Routine")
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den_mat = np.zeros((ns, nproj, nproj), dtype=float)
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den_mat = np.zeros((ns, nproj, nproj), dtype=float)
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@ -723,7 +723,7 @@ class h5Kpoints:
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self.ntet = kpoints['num_tetrahedra']
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self.ntet = kpoints['num_tetrahedra']
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self.vtet = kpoints['volume_weight_tetrahedra']
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self.vtet = kpoints['volume_weight_tetrahedra']
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self.itet = kpoints['coordinate_id_tetrahedra']
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self.itet = kpoints['coordinate_id_tetrahedra']
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except StopIteration as ValueError:
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except KeyError:
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print(" No tetrahedron data found in vasptriqs.h5. Skipping...")
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print(" No tetrahedron data found in vasptriqs.h5. Skipping...")
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self.ntet = 0
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self.ntet = 0
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