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(git:b77b4be)
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(git:b77b4be)
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Utility routines for GW with imaginary time. More...
Functions/Subroutines | |
| subroutine, public | get_tensor_3c_overl_int_gw (t_3c_overl_int, t_3c_o_compressed, t_3c_o_ind, t_3c_overl_int_ao_mo, t_3c_o_mo_compressed, t_3c_o_mo_ind, t_3c_overl_int_gw_ri, t_3c_overl_int_gw_ao, starts_array_mc, ends_array_mc, mo_coeff, matrix_s, gw_corr_lev_occ, gw_corr_lev_virt, homo, nmo, para_env, do_ic_model, t_3c_overl_nnp_ic, t_3c_overl_nnp_ic_reflected, qs_env, unit_nr, do_alpha) |
| ... | |
| subroutine, public | get_atom_index_from_basis_function_index (qs_env, atom_from_basis_index, basis_size, basis_type, first_bf_from_atom) |
| ... | |
| subroutine, public | compute_weight_re_im (weight_re, weight_im, num_cells, iatom, jatom, xkp, wkp_w, cell, index_to_cell, hmat, particle_set) |
| ... | |
Utility routines for GW with imaginary time.
| subroutine, public rpa_gw_im_time_util::get_tensor_3c_overl_int_gw | ( | type(dbt_type), dimension(:, :) | t_3c_overl_int, |
| type(hfx_compression_type), dimension(:, :, :) | t_3c_o_compressed, | ||
| type(block_ind_type), dimension(:, :, :) | t_3c_o_ind, | ||
| type(dbt_type) | t_3c_overl_int_ao_mo, | ||
| type(hfx_compression_type) | t_3c_o_mo_compressed, | ||
| integer, dimension(:, :), allocatable | t_3c_o_mo_ind, | ||
| type(dbt_type) | t_3c_overl_int_gw_ri, | ||
| type(dbt_type) | t_3c_overl_int_gw_ao, | ||
| integer, dimension(:), intent(in) | starts_array_mc, | ||
| integer, dimension(:), intent(in) | ends_array_mc, | ||
| type(cp_fm_type), intent(in) | mo_coeff, | ||
| type(dbcsr_p_type), dimension(:), pointer | matrix_s, | ||
| integer, intent(in) | gw_corr_lev_occ, | ||
| integer, intent(in) | gw_corr_lev_virt, | ||
| integer, intent(in) | homo, | ||
| integer, intent(in) | nmo, | ||
| type(mp_para_env_type), intent(in) | para_env, | ||
| logical, intent(in) | do_ic_model, | ||
| type(dbt_type) | t_3c_overl_nnp_ic, | ||
| type(dbt_type) | t_3c_overl_nnp_ic_reflected, | ||
| type(qs_environment_type), pointer | qs_env, | ||
| integer, intent(in) | unit_nr, | ||
| logical, intent(in), optional | do_alpha | ||
| ) |
...
| t_3c_overl_int | ... |
| t_3c_O_compressed | ... |
| t_3c_O_ind | ... |
| t_3c_overl_int_ao_mo | ... |
| t_3c_O_mo_compressed | ... |
| t_3c_O_mo_ind | ... |
| t_3c_overl_int_gw_RI | ... |
| t_3c_overl_int_gw_AO | ... |
| starts_array_mc | ... |
| ends_array_mc | ... |
| mo_coeff | ... |
| matrix_s | ... |
| gw_corr_lev_occ | ... |
| gw_corr_lev_virt | ... |
| homo | ... |
| nmo | ... |
| para_env | ... |
| do_ic_model | ... |
| t_3c_overl_nnP_ic | ... |
| t_3c_overl_nnP_ic_reflected | ... |
| qs_env | ... |
| unit_nr | ... |
| do_alpha | ... |
Definition at line 102 of file rpa_gw_im_time_util.F.
| subroutine, public rpa_gw_im_time_util::get_atom_index_from_basis_function_index | ( | type(qs_environment_type), pointer | qs_env, |
| integer, dimension(:), allocatable | atom_from_basis_index, | ||
| integer | basis_size, | ||
| character(len=*) | basis_type, | ||
| integer, dimension(:), optional, allocatable | first_bf_from_atom | ||
| ) |
...
| qs_env | ... |
| atom_from_basis_index | ... |
| basis_size | ... |
| basis_type | ... |
| first_bf_from_atom | ... |
Definition at line 748 of file rpa_gw_im_time_util.F.
| subroutine, public rpa_gw_im_time_util::compute_weight_re_im | ( | real(kind=dp) | weight_re, |
| real(kind=dp) | weight_im, | ||
| integer | num_cells, | ||
| integer | iatom, | ||
| integer | jatom, | ||
| real(kind=dp), dimension(3) | xkp, | ||
| real(kind=dp) | wkp_w, | ||
| type(cell_type), pointer | cell, | ||
| integer, dimension(:, :), pointer | index_to_cell, | ||
| real(kind=dp), dimension(3, 3) | hmat, | ||
| type(particle_type), dimension(:), pointer | particle_set | ||
| ) |
...
| weight_re | ... |
| weight_im | ... |
| num_cells | ... |
| iatom | ... |
| jatom | ... |
| xkp | ... |
| wkp_W | ... |
| cell | ... |
| index_to_cell | ... |
| hmat | ... |
| particle_set | ... |
Definition at line 802 of file rpa_gw_im_time_util.F.
1.9.8