 |
(git:6a2e663)
|
|
(git:6a2e663)
|
Routines to calculate RI-RPA energy. More...
Functions/Subroutines | |
| subroutine, public | rpa_ri_compute_en (qs_env, Erpa, mp2_env, BIb_C, BIb_C_gw, BIb_C_bse_ij, BIb_C_bse_ab, para_env, para_env_sub, color_sub, gd_array, gd_B_virtual, gd_B_all, gd_B_occ_bse, gd_B_virt_bse, mo_coeff, fm_matrix_PQ, fm_matrix_L_kpoints, fm_matrix_Minv_L_kpoints, fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, kpoints, Eigenval, nmo, homo, dimen_RI, dimen_RI_red, gw_corr_lev_occ, gw_corr_lev_virt, unit_nr, do_ri_sos_laplace_mp2, my_do_gw, do_im_time, do_bse, matrix_s, mat_munu, mat_P_global, t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, starts_array_mc, ends_array_mc, starts_array_mc_block, ends_array_mc_block, calc_forces) |
| ... More... | |
Routines to calculate RI-RPA energy.
| subroutine, public rpa_main::rpa_ri_compute_en | ( | type(qs_environment_type), pointer | qs_env, |
| real(kind=dp), intent(out) | Erpa, | ||
| type(mp2_type), intent(inout) | mp2_env, | ||
| type(three_dim_real_array), dimension(:), intent(inout) | BIb_C, | ||
| type(three_dim_real_array), dimension(:), intent(inout) | BIb_C_gw, | ||
| real(kind=dp), dimension(:, :, :), intent(inout), allocatable | BIb_C_bse_ij, | ||
| real(kind=dp), dimension(:, :, :), intent(inout), allocatable | BIb_C_bse_ab, | ||
| type(mp_para_env_type), pointer | para_env, | ||
| type(mp_para_env_type), pointer | para_env_sub, | ||
| integer, intent(inout) | color_sub, | ||
| type(group_dist_d1_type), intent(inout) | gd_array, | ||
| type(group_dist_d1_type), dimension(:), intent(inout) | gd_B_virtual, | ||
| type(group_dist_d1_type), intent(inout) | gd_B_all, | ||
| type(group_dist_d1_type), intent(inout) | gd_B_occ_bse, | ||
| type(group_dist_d1_type), intent(inout) | gd_B_virt_bse, | ||
| type(cp_fm_type), dimension(:), intent(in) | mo_coeff, | ||
| type(cp_fm_type), intent(in) | fm_matrix_PQ, | ||
| type(cp_fm_type), dimension(:, :), allocatable | fm_matrix_L_kpoints, | ||
| type(cp_fm_type), dimension(:, :), allocatable | fm_matrix_Minv_L_kpoints, | ||
| type(cp_fm_type), dimension(:, :), allocatable | fm_matrix_Minv, | ||
| type(cp_fm_type), dimension(:, :), allocatable | fm_matrix_Minv_Vtrunc_Minv, | ||
| type(kpoint_type), pointer | kpoints, | ||
| real(kind=dp), dimension(:, :), intent(inout), allocatable | Eigenval, | ||
| integer, intent(in) | nmo, | ||
| integer, dimension(:), intent(in) | homo, | ||
| integer, intent(in) | dimen_RI, | ||
| integer, intent(in) | dimen_RI_red, | ||
| integer, dimension(:), intent(in) | gw_corr_lev_occ, | ||
| integer, dimension(:), intent(in) | gw_corr_lev_virt, | ||
| integer, intent(in) | unit_nr, | ||
| logical, intent(in) | do_ri_sos_laplace_mp2, | ||
| logical, intent(in) | my_do_gw, | ||
| logical, intent(in) | do_im_time, | ||
| logical, intent(in) | do_bse, | ||
| type(dbcsr_p_type), dimension(:), pointer | matrix_s, | ||
| type(dbcsr_p_type), intent(in) | mat_munu, | ||
| type(dbcsr_p_type), intent(inout) | mat_P_global, | ||
| type(dbt_type) | t_3c_M, | ||
| type(dbt_type), dimension(:, :), allocatable | t_3c_O, | ||
| type(hfx_compression_type), dimension(:, :, :), intent(inout), allocatable | t_3c_O_compressed, | ||
| type(block_ind_type), dimension(:, :, :), intent(inout), allocatable | t_3c_O_ind, | ||
| integer, dimension(:), intent(in), allocatable | starts_array_mc, | ||
| integer, dimension(:), intent(in), allocatable | ends_array_mc, | ||
| integer, dimension(:), intent(in), allocatable | starts_array_mc_block, | ||
| integer, dimension(:), intent(in), allocatable | ends_array_mc_block, | ||
| logical, intent(in) | calc_forces | ||
| ) |
...
| qs_env | ... |
| Erpa | ... |
| mp2_env | ... |
| BIb_C | ... |
| BIb_C_gw | ... |
| BIb_C_bse_ij | ... |
| BIb_C_bse_ab | ... |
| para_env | ... |
| para_env_sub | ... |
| color_sub | ... |
| gd_array | ... |
| gd_B_virtual | ... |
| gd_B_all | ... |
| gd_B_occ_bse | ... |
| gd_B_virt_bse | ... |
| mo_coeff | ... |
| fm_matrix_PQ | ... |
| fm_matrix_L_kpoints | ... |
| fm_matrix_Minv_L_kpoints | ... |
| fm_matrix_Minv | ... |
| fm_matrix_Minv_Vtrunc_Minv | ... |
| kpoints | ... |
| Eigenval | ... |
| nmo | ... |
| homo | ... |
| dimen_RI | ... |
| dimen_RI_red | ... |
| gw_corr_lev_occ | ... |
| gw_corr_lev_virt | ... |
| unit_nr | ... |
| do_ri_sos_laplace_mp2 | ... |
| my_do_gw | ... |
| do_im_time | ... |
| do_bse | ... |
| matrix_s | ... |
| mat_munu | ... |
| mat_P_global | ... |
| t_3c_M | ... |
| t_3c_O | ... |
| t_3c_O_compressed | ... |
| t_3c_O_ind | ... |
| starts_array_mc | ... |
| ends_array_mc | ... |
| starts_array_mc_block | ... |
| ends_array_mc_block | ... |
| calc_forces | ... |
Definition at line 170 of file rpa_main.F.
1.9.1