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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
================= ====================================================================== =====================================================================================
kpt_basis numpy.array.float, dim 3x3 Basis for the k-point mesh, reciprocal lattice vectors.
kpts numpy.array.float, dim n_k x 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_basis numpy.array.float, dim [3, 3] Basis for the k-point mesh, reciprocal lattice vectors.
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.
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
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`
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.
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
[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, 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.
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.
================= ====================================================================== =====================================================================================