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(git:f2099e5)
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(git:f2099e5)
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Work and accumulation arrays for one Floquet-Bloch band-structure run, plus the derived sizes. The per-(k-point,spin) buffers are overwritten each iteration; the all_* arrays accumulate the results over all DOS k-points and spins. More...
Data Fields | |
| integer | max_f_index = -1 |
| integer | n_f_size = -1 |
| integer | n_e = -1 |
| integer | nkp_only_bs = -1 |
| integer | n_mo = -1 |
| integer | n_mo_full = -1 |
| integer | n_spin = -1 |
| integer, dimension(:), allocatable | n_lo |
| integer, dimension(:), allocatable | n_hi |
| real(kind=dp), dimension(:), allocatable | eigenvalues |
| real(kind=dp), dimension(:), allocatable | w0 |
| real(kind=dp), dimension(:), allocatable | we |
| real(kind=dp), dimension(:), allocatable | a_k |
| real(kind=dp), dimension(:), allocatable | quasi_energies |
| real(kind=dp), dimension(:), allocatable | m0_energies |
| real(kind=dp), dimension(:), allocatable | m0_weights |
| real(kind=dp), dimension(:), allocatable | e_k_kp_spin |
| complex(kind=dp), dimension(:, :, :), allocatable | p_k_kp_spin |
| real(kind=dp), dimension(:, :, :), allocatable | all_quasi_energies |
| real(kind=dp), dimension(:, :, :), allocatable | all_a_k |
| real(kind=dp), dimension(:, :, :), allocatable | all_m0_energies |
| real(kind=dp), dimension(:, :, :), allocatable | all_m0_weights |
Work and accumulation arrays for one Floquet-Bloch band-structure run, plus the derived sizes. The per-(k-point,spin) buffers are overwritten each iteration; the all_* arrays accumulate the results over all DOS k-points and spins.
| max_f_index | Floquet truncation index M |
| n_f_size | size of the truncated Floquet Hamiltonian, n_mo*(1 + 2*M) |
| n_E | number of points on the DOS energy grid |
| nkp_only_bs | number of band-structure k-points (the k-points the Floquet loop runs over) |
| n_mo | number of active bands used by the Floquet calculation (the MAX_NMO band window, or the full molecular-orbital count when MAX_NMO <= 0); all work/output arrays are sized with this |
| n_mo_full | total number of molecular orbitals (full band count before windowing) |
| n_lo | lowest full-band index of the active window, per spin (n_spin) |
| n_hi | highest full-band index of the active window, per spin (n_spin) |
| n_spin | number of spin channels |
| eigenvalues | Floquet eigenvalues for the current (k-point,spin) (n_f_size) |
| w0 | central-sector weights (n_f_size) |
| wE | outermost-sector weights (n_f_size) |
| a_k | spectral function A(k,E) on the energy grid (n_E) |
| quasi_energies | quasi-energies (n_mo) |
| m0_energies | m=0 band energies (n_mo) |
| m0_weights | central-sector weight of each m=0 band (n_mo) |
| e_k_kp_spin | band energies for the current (k-point,spin) (n_mo) |
| p_k_kp_spin | momentum matrix elements for the current (k-point,spin) (3, n_mo, n_mo) |
| all_quasi_energies | quasi-energies for every (band, spin, bs k-point) (n_mo, n_spin, nkp_only_bs) |
| all_a_k | spectral function for every (energy, spin, bs k-point) (n_E, n_spin, nkp_only_bs) |
| all_m0_energies | m=0 band energies for every (band, spin, bs k-point) (n_mo, n_spin, nkp_only_bs) |
| all_m0_weights | central-sector weights for every (band, spin, bs k-point) (n_mo, n_spin, nkp_only_bs) |
Definition at line 60 of file floquet_types.F.
| integer floquet_types::floquet_env_type::max_f_index = -1 |
Definition at line 61 of file floquet_types.F.
| integer floquet_types::floquet_env_type::n_f_size = -1 |
Definition at line 61 of file floquet_types.F.
| integer floquet_types::floquet_env_type::n_e = -1 |
Definition at line 61 of file floquet_types.F.
| integer floquet_types::floquet_env_type::nkp_only_bs = -1 |
Definition at line 61 of file floquet_types.F.
| integer floquet_types::floquet_env_type::n_mo = -1 |
Definition at line 61 of file floquet_types.F.
| integer floquet_types::floquet_env_type::n_mo_full = -1 |
Definition at line 61 of file floquet_types.F.
| integer floquet_types::floquet_env_type::n_spin = -1 |
Definition at line 61 of file floquet_types.F.
| integer, dimension(:), allocatable floquet_types::floquet_env_type::n_lo |
Definition at line 68 of file floquet_types.F.
| integer, dimension(:), allocatable floquet_types::floquet_env_type::n_hi |
Definition at line 68 of file floquet_types.F.
| real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::eigenvalues |
Definition at line 69 of file floquet_types.F.
| real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::w0 |
Definition at line 69 of file floquet_types.F.
| real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::we |
Definition at line 69 of file floquet_types.F.
| real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::a_k |
Definition at line 69 of file floquet_types.F.
| real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::quasi_energies |
Definition at line 69 of file floquet_types.F.
| real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::m0_energies |
Definition at line 69 of file floquet_types.F.
| real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::m0_weights |
Definition at line 69 of file floquet_types.F.
| real(kind=dp), dimension(:), allocatable floquet_types::floquet_env_type::e_k_kp_spin |
Definition at line 69 of file floquet_types.F.
| complex(kind=dp), dimension(:, :, :), allocatable floquet_types::floquet_env_type::p_k_kp_spin |
Definition at line 72 of file floquet_types.F.
| real(kind=dp), dimension(:, :, :), allocatable floquet_types::floquet_env_type::all_quasi_energies |
Definition at line 73 of file floquet_types.F.
| real(kind=dp), dimension(:, :, :), allocatable floquet_types::floquet_env_type::all_a_k |
Definition at line 73 of file floquet_types.F.
| real(kind=dp), dimension(:, :, :), allocatable floquet_types::floquet_env_type::all_m0_energies |
Definition at line 73 of file floquet_types.F.
| real(kind=dp), dimension(:, :, :), allocatable floquet_types::floquet_env_type::all_m0_weights |
Definition at line 73 of file floquet_types.F.
1.15.0