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corrections to additional h5 structure format
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@ -100,18 +100,18 @@ For the Vasp converter:
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================= ====================================================================== =====================================================================================
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================= ====================================================================== =====================================================================================
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Name Type Meaning
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Name Type Meaning
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================= ====================================================================== =====================================================================================
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================= ====================================================================== =====================================================================================
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kpt_basis numpy.array.float, dim 3x3 Basis for the k-point mesh, reciprocal lattice vectors.
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kpt_basis numpy.array.float, dim [3, 3] Basis for the k-point mesh, reciprocal lattice vectors.
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kpts numpy.array.float, dim n_k x 3 k-points given in reciprocal coordinates.
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kpts numpy.array.float, dim [n_k, 3] k-points given in reciprocal coordinates.
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kpt_weights numpy.array.float, dim n_k Weights of the k-points for the k summation.
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kpt_weights numpy.array.float, dim [n_k] Weights of the k-points for the k summation.
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proj_or_hk string Switch determining whether the Vasp converter is running in projection mode `proj`, or
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proj_or_hk string Switch determining whether the Vasp converter is running in projection mode `proj`, or
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in Hamiltonian mode `hk`. In Hamiltonian mode, the hopping matrix is written in
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in Hamiltonian mode `hk`. In Hamiltonian mode, the hopping matrix is written in
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orbital basis, whereas in projection mode hopping is written in band basis.
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orbital basis, whereas in projection mode hopping is written in band basis.
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proj_mat_csc numpy.array.complex, Projection matrices from Bloch bands to Wannier orbitals for Hamiltonian based `hk`
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proj_mat_csc numpy.array.complex, Projection matrices from Bloch bands to Wannier orbitals for Hamiltonian based `hk`
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dim approach. No site index is given, since hk is written in orbital basis. The last to
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dim approach. No site index is given, since hk is written in orbital basis. The last to
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[n_k,SP+1-SO, n_corr_shells x max(corr_shell['dim']), max(n_orbitals)] indices are a square matrix rotating from orbital to band space.
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[n_k, SP+1-SO, n_corr_shells, max(corr_shell['dim']), max(n_orbitals)] indices are a square matrix rotating from orbital to band space.
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dft_fermi_weights numpy.array.float, dim n_k x 1 x max(n_orbitals) DFT fermi weights (occupations) of KS eigenstates for each k-point for calculation
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dft_fermi_weights numpy.array.float, dim [n_k, SP+1-SO, max(n_orbitals)] DFT fermi weights (occupations) of KS eigenstates for each k-point for calculation
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(stored in dft_misc_input) of density matrix correction.
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(stored in dft_misc_input) of density matrix correction.
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band_window list of numpy.array.int , dim(SP+1-SO)x n_k x 2 Band windows as KS band indices in Vasp for each spin channel, and k-point. Needed for
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band_window list of numpy.array.int , dim [n_k, 2] Band windows as KS band indices in Vasp for each spin channel, and k-point. Needed for
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(stored in dft_misc_input) writing out the GAMMA file.
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(stored in dft_misc_input) writing out the GAMMA file.
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================= ====================================================================== =====================================================================================
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================= ====================================================================== =====================================================================================
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