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(git:6a2e663)
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(git:6a2e663)
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Routines needed for kpoint calculation. More...
Functions/Subroutines | |
| subroutine, public | kpoint_initialize (kpoint, particle_set, cell) |
| Generate the kpoints and initialize the kpoint environment. More... | |
| subroutine, public | kpoint_env_initialize (kpoint, para_env, blacs_env, with_aux_fit) |
| Initialize the kpoint environment. More... | |
| subroutine, public | kpoint_initialize_mos (kpoint, mos, added_mos, for_aux_fit) |
| Initialize a set of MOs and density matrix for each kpoint (kpoint group) More... | |
| subroutine, public | kpoint_initialize_mo_set (kpoint) |
| ... More... | |
| subroutine, public | kpoint_init_cell_index (kpoint, sab_nl, para_env, dft_control) |
| Generates the mapping of cell indices and linear RS index CELL (0,0,0) is always mapped to index 1. More... | |
| subroutine, public | rskp_transform (rmatrix, cmatrix, rsmat, ispin, xkp, cell_to_index, sab_nl, is_complex, rs_sign) |
| Transformation of real space matrices to a kpoint. More... | |
| subroutine, public | kpoint_set_mo_occupation (kpoint, smear) |
| Given the eigenvalues of all kpoints, calculates the occupation numbers. More... | |
| subroutine, public | kpoint_density_matrices (kpoint, energy_weighted, for_aux_fit) |
| Calculate kpoint density matrices (rho(k), owned by kpoint groups) More... | |
| subroutine, public | kpoint_density_transform (kpoint, denmat, wtype, tempmat, sab_nl, fmwork, for_aux_fit, pmat_ext) |
| generate real space density matrices in DBCSR format More... | |
Routines needed for kpoint calculation.
| subroutine, public kpoint_methods::kpoint_initialize | ( | type(kpoint_type), pointer | kpoint, |
| type(particle_type), dimension(:), pointer | particle_set, | ||
| type(cell_type), pointer | cell | ||
| ) |
Generate the kpoints and initialize the kpoint environment.
| kpoint | The kpoint environment |
| particle_set | Particle types and coordinates |
| cell | Computational cell information |
Definition at line 104 of file kpoint_methods.F.
| subroutine, public kpoint_methods::kpoint_env_initialize | ( | type(kpoint_type), intent(inout) | kpoint, |
| type(mp_para_env_type), intent(in), target | para_env, | ||
| type(cp_blacs_env_type), intent(in), target | blacs_env, | ||
| logical, intent(in), optional | with_aux_fit | ||
| ) |
Initialize the kpoint environment.
| kpoint | Kpoint environment |
| para_env | ... |
| blacs_env | ... |
| with_aux_fit | ... |
Definition at line 265 of file kpoint_methods.F.
| subroutine, public kpoint_methods::kpoint_initialize_mos | ( | type(kpoint_type), pointer | kpoint, |
| type(mo_set_type), dimension(:), intent(inout) | mos, | ||
| integer, intent(in), optional | added_mos, | ||
| logical, optional | for_aux_fit | ||
| ) |
Initialize a set of MOs and density matrix for each kpoint (kpoint group)
| kpoint | Kpoint environment |
| mos | Reference MOs (global) |
| added_mos | ... |
| for_aux_fit | ... |
Definition at line 453 of file kpoint_methods.F.
| subroutine, public kpoint_methods::kpoint_initialize_mo_set | ( | type(kpoint_type), pointer | kpoint | ) |
...
| kpoint | ... |
Definition at line 606 of file kpoint_methods.F.
| subroutine, public kpoint_methods::kpoint_init_cell_index | ( | type(kpoint_type), pointer | kpoint, |
| type(neighbor_list_set_p_type), dimension(:), pointer | sab_nl, | ||
| type(mp_para_env_type), pointer | para_env, | ||
| type(dft_control_type), pointer | dft_control | ||
| ) |
Generates the mapping of cell indices and linear RS index CELL (0,0,0) is always mapped to index 1.
| kpoint | Kpoint environment |
| sab_nl | Defining neighbour list |
| para_env | Parallel environment |
| dft_control | ... |
Definition at line 646 of file kpoint_methods.F.
| subroutine, public kpoint_methods::rskp_transform | ( | type(dbcsr_type) | rmatrix, |
| type(dbcsr_type), optional | cmatrix, | ||
| type(dbcsr_p_type), dimension(:, :), pointer | rsmat, | ||
| integer, intent(in) | ispin, | ||
| real(kind=dp), dimension(3), intent(in) | xkp, | ||
| integer, dimension(:, :, :), pointer | cell_to_index, | ||
| type(neighbor_list_set_p_type), dimension(:), pointer | sab_nl, | ||
| logical, intent(in), optional | is_complex, | ||
| real(kind=dp), intent(in), optional | rs_sign | ||
| ) |
Transformation of real space matrices to a kpoint.
| rmatrix | Real part of kpoint matrix |
| cmatrix | Complex part of kpoint matrix (optional) |
| rsmat | Real space matrices |
| ispin | Spin index |
| xkp | Kpoint coordinates |
| cell_to_index | mapping of cell indices to RS index |
| sab_nl | Defining neighbor list |
| is_complex | Matrix to be transformed is imaginary |
| rs_sign | Matrix to be transformed is csaled by rs_sign |
Definition at line 778 of file kpoint_methods.F.
| subroutine, public kpoint_methods::kpoint_set_mo_occupation | ( | type(kpoint_type), pointer | kpoint, |
| type(smear_type), pointer | smear | ||
| ) |
Given the eigenvalues of all kpoints, calculates the occupation numbers.
| kpoint | Kpoint environment |
| smear | Smearing information |
Definition at line 878 of file kpoint_methods.F.
| subroutine, public kpoint_methods::kpoint_density_matrices | ( | type(kpoint_type), pointer | kpoint, |
| logical, optional | energy_weighted, | ||
| logical, optional | for_aux_fit | ||
| ) |
Calculate kpoint density matrices (rho(k), owned by kpoint groups)
| kpoint | kpoint environment |
| energy_weighted | calculate energy weighted density matrix |
| for_aux_fit | ... |
Definition at line 989 of file kpoint_methods.F.
| subroutine, public kpoint_methods::kpoint_density_transform | ( | type(kpoint_type), pointer | kpoint, |
| type(dbcsr_p_type), dimension(:, :) | denmat, | ||
| logical, intent(in) | wtype, | ||
| type(dbcsr_type), pointer | tempmat, | ||
| type(neighbor_list_set_p_type), dimension(:), pointer | sab_nl, | ||
| type(cp_fm_type), dimension(:), intent(in) | fmwork, | ||
| logical, optional | for_aux_fit, | ||
| type(cp_fm_type), dimension(:, :, :), intent(in), optional | pmat_ext | ||
| ) |
generate real space density matrices in DBCSR format
| kpoint | Kpoint environment |
| denmat | Real space (DBCSR) density matrices |
| wtype | True = energy weighted density matrix False = normal density matrix |
| tempmat | DBCSR matrix to be used as template |
| sab_nl | ... |
| fmwork | FM work matrices (kpoint group) |
| for_aux_fit | ... |
| pmat_ext | ... |
Definition at line 1113 of file kpoint_methods.F.
1.9.1