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corrections to additional h5 structure format

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Alexander Hampel 2020-11-24 16:03:32 -05:00
parent 160dc9d9ae
commit fc2ce66238
1 changed files with 6 additions and 6 deletions
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doc/reference/h5structure.rst
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@ -100,18 +100,18 @@ For the Vasp converter:
================= ====================================================================== ===================================================================================== ================= ====================================================================== =====================================================================================
Name Type Meaning Name Type Meaning
================= ====================================================================== ===================================================================================== ================= ====================================================================== =====================================================================================
kpt_basis numpy.array.float, dim 3x3 Basis for the k-point mesh, reciprocal lattice vectors. kpt_basis numpy.array.float, dim [3, 3] Basis for the k-point mesh, reciprocal lattice vectors.
kpts numpy.array.float, dim n_k x 3 k-points given in reciprocal coordinates. kpts numpy.array.float, dim [n_k, 3] k-points given in reciprocal coordinates.
kpt_weights numpy.array.float, dim n_k Weights of the k-points for the k summation. kpt_weights numpy.array.float, dim [n_k] Weights of the k-points for the k summation.
proj_or_hk string Switch determining whether the Vasp converter is running in projection mode `proj`, or proj_or_hk string Switch determining whether the Vasp converter is running in projection mode `proj`, or
in Hamiltonian mode `hk`. In Hamiltonian mode, the hopping matrix is written in in Hamiltonian mode `hk`. In Hamiltonian mode, the hopping matrix is written in
orbital basis, whereas in projection mode hopping is written in band basis. orbital basis, whereas in projection mode hopping is written in band basis.
proj_mat_csc numpy.array.complex, Projection matrices from Bloch bands to Wannier orbitals for Hamiltonian based `hk` proj_mat_csc numpy.array.complex, Projection matrices from Bloch bands to Wannier orbitals for Hamiltonian based `hk`
dim approach. No site index is given, since hk is written in orbital basis. The last to dim approach. No site index is given, since hk is written in orbital basis. The last to
[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. [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.
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 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
(stored in dft_misc_input) of density matrix correction. (stored in dft_misc_input) of density matrix correction.
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 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
(stored in dft_misc_input) writing out the GAMMA file. (stored in dft_misc_input) writing out the GAMMA file.
================= ====================================================================== ===================================================================================== ================= ====================================================================== =====================================================================================