rpa_util.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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)
	...
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)
	...
subroutine, public	rpa_util::remove_scaling_factor_rpa (fm_mat_s, virtual, eigenval_last, homo, omega_old)
	...
subroutine, public	rpa_util::calc_fm_mat_s_rpa (fm_mat_s, first_cycle, virtual, eigenval, homo, omega, omega_old)
	...
subroutine, public	rpa_util::q_trace_and_add_unit_matrix (dimen_ri, trace_qomega, fm_mat_q, para_env_rpa)
	...
subroutine, public	rpa_util::compute_erpa_by_freq_int (dimen_ri, trace_qomega, fm_mat_q, para_env_rpa, erpa, wjquad)
	...
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)
	...
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)
	...