eigenvectors.h5 file format
Group: /mf_header
Content: Header from the WFN file.
Group: /eps_header
Content: Header from the epsmat file.
Group: /bse_header
Content: Header from the bsemat file.
Group: /exciton_header
Content: All the dimensions and scalar quantities
Dataset: /exciton_header/version
Type: integer
Rank: 0
Value: Version number of this particular file.
Dataset: /exciton_header/flavor
Type: integer
Rank: 0
Value: 1 if arrays are real, 2 if arrays are complex
Group: /exciton_header/params
Content: General parameters
Dataset: /exciton_header/params/bse_hamiltonian_size
Type: integer
Rank: 0
Value: Size of the BSE Hamiltonian, or the A sub-block case of non-TDA calculation, that is, ns * nk * nv * nc.
Dataset: /exciton_header/params/evec_sz
Type: integer
Rank: 0
Value: Size of the flat eigenvectors. Depends on whether Tamm-Dancoff approximation is used. If TDA is used then it is equal to bse_hamiltonian_size, otherwise it is twice that value
Dataset: /exciton_header/params/spin_kernel
Type: integer
Rank: 0
Value: 0 for spin-triplet, 1 for spin-singlet, 2 for local-field, 3 for spinor calculations, respectively.
Dataset: /exciton_header/params/nevecs
Type: integer
Rank: 0
Value: The number of eigenvectors present in the file
Dataset: /exciton_header/params/ns
Type: integer
Rank: 0
Value: The number of spins.
Dataset: /exciton_header/params/nc
Type: integer
Rank: 0
Value: The number of conduction bands
Dataset: /exciton_header/params/nv
Type: integer
Rank: 0
Value: The number of valence bands
Dataset: /exciton_header/params/use_tda
Type: integer/logical
Rank: 0
Value: 1 TDA is used, 0 otherwise
Group: /exciton_header/kpoints
Content: K-points-related datasets.
Dataset: /exciton_header/kpoints/nk
Type: integer
Rank: 0
Value: The number of k points.
Dataset: /exciton_header/kpoints/kpts
Type: double
Rank: 2
Dims(1): 3
Dims(2): nk
Value: The list of k-points.
Dataset: /exciton_header/kpoints/nQ
Type: integer
Rank: 0
Value: The number of Q points.
Dataset: /exciton_header/kpoints/exciton_Q_shifts
Type: double
Rank: 2
Dims(1): 3
Dims(2): nQ
Value: Shifted wavevectors used for finite Q momentum. Note the shifts are applied to the valence state, and the resulting exciton has center mass momentum MINUS Q.
Group: /exciton_data
Content: All the arrays
Dataset: /exciton_data/eigenvalues
Type: double
Rank: 1
Dims(1): number_or_eigenvectors
Value: The BSE eigenvalues
Dataset: /exciton_data/eigenvectors
Type: double
Rank: 5 or 6
Dims(1): 2 (if flavor==2). Otherwise, this dimension is suppressed.
Dims(2): ns
Dims(3): nv
Dims(4): nc
Dims(5): nk
Dims(6): nevecs
Dims(7): nQ
Value: The electron-hole coefficients, that is, the right BSE eigenvectors Avc. This array is used when TDA is true or false.
Dataset: /exciton_data/eigenvectors_left
Type: double
Rank: 5 or 6
Dims(1): 2 (if flavor==2). Otherwise, this dimension is suppressed.
Dims(2): ns
Dims(3): nv
Dims(4): nc
Dims(5): nk
Dims(6): nevecs
Dims(7): nQ
Value: The electron-hole coefficients, that is, the left BSE eigenvectors Avc. This array is used when TDA is false.
Dataset: /exciton_data/eigenvectors_deexcitation
Type: double
Rank: 5 or 6
Dims(1): 2 (if flavor==2). Otherwise, this dimension is suppressed.
Dims(2): ns
Dims(3): nv
Dims(4): nc
Dims(5): nk
Dims(6): nevecs
Dims(7): nQ
Value: The electron-hole coefficients, that is, the right BSE eigenvectors Bvc with negative eigenvalues. This array is used when TDA is false.
Dataset: /exciton_data/eigenvectors_deexcitation_left
Type: double
Rank: 5 or 6
Dims(1): 2 (if flavor==2). Otherwise, this dimension is suppressed.
Dims(2): ns
Dims(3): nv
Dims(4): nc
Dims(5): nk
Dims(6): nevecs
Dims(7): nQ
Value: The electron-hole coefficients, that is, the left BSE eigenvectors Bvc with negative eigenvalues. This array is used when TDA is false.