(git:0de0cc2)
rpa_util.F File Reference

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Modules

module  rpa_util
 Utility functions for RPA calculations.
 

Functions/Subroutines

subroutine, public rpa_util::alloc_im_time (qs_env, para_env, dimen_RI, dimen_RI_red, num_integ_points, nspins, fm_mat_Q, fm_mo_coeff_occ, fm_mo_coeff_virt, fm_matrix_Minv_L_kpoints, fm_matrix_L_kpoints, mat_P_global, t_3c_O, matrix_s, kpoints, eps_filter_im_time, cut_memory, nkp, num_cells_dm, num_3c_repl, size_P, ikp_local, index_to_cell_3c, cell_to_index_3c, col_blk_size, do_ic_model, do_kpoints_cubic_RPA, do_kpoints_from_Gamma, do_ri_Sigma_x, my_open_shell, has_mat_P_blocks, wkp_W, cfm_mat_Q, fm_mat_Minv_L_kpoints, fm_mat_L_kpoints, fm_mat_RI_global_work, fm_mat_work, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, mat_dm, mat_L, mat_M_P_munu_occ, mat_M_P_munu_virt, mat_MinvVMinv, mat_P_omega, mat_P_omega_kp, mat_work, mo_coeff, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, homo, nmo)
 ... More...
 
subroutine, public rpa_util::calc_mat_q (fm_mat_S, do_ri_sos_laplace_mp2, first_cycle, iter_sc_GW0, virtual, Eigenval, Eigenval_scf, homo, omega, omega_old, jquad, mm_style, dimen_RI, dimen_ia, alpha, fm_mat_Q, fm_mat_Q_gemm, do_bse, fm_mat_Q_static_bse_gemm, dgemm_counter, num_integ_points)
 ... More...
 
subroutine, public rpa_util::remove_scaling_factor_rpa (fm_mat_S, virtual, Eigenval_last, homo, omega_old)
 ... More...
 
subroutine, public rpa_util::calc_fm_mat_s_rpa (fm_mat_S, first_cycle, virtual, Eigenval, homo, omega, omega_old)
 ... More...
 
subroutine, public rpa_util::q_trace_and_add_unit_matrix (dimen_RI, trace_Qomega, fm_mat_Q, para_env_RPA)
 ... More...
 
subroutine, public rpa_util::compute_erpa_by_freq_int (dimen_RI, trace_Qomega, fm_mat_Q, para_env_RPA, Erpa, wjquad)
 ... More...
 
subroutine, public rpa_util::dealloc_im_time (fm_mo_coeff_occ, fm_mo_coeff_virt, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, index_to_cell_3c, cell_to_index_3c, do_ic_model, do_kpoints_cubic_RPA, do_kpoints_from_Gamma, do_ri_Sigma_x, has_mat_P_blocks, wkp_W, cfm_mat_Q, fm_mat_Minv_L_kpoints, fm_mat_L_kpoints, fm_matrix_Minv, fm_matrix_Minv_Vtrunc_Minv, fm_mat_RI_global_work, fm_mat_work, fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, mat_dm, mat_L, mat_MinvVMinv, mat_P_omega, mat_P_omega_kp, t_3c_M, t_3c_O, t_3c_O_compressed, t_3c_O_ind, mat_work, qs_env)
 ... More...
 
subroutine, public rpa_util::contract_p_omega_with_mat_l (mat_P_omega, mat_L, mat_work, eps_filter_im_time, fm_mat_work, dimen_RI, dimen_RI_red, fm_mat_L, fm_mat_Q)
 ... More...