mp2_grids.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	mp2_grids
	Routines to calculate frequency and time grids (integration points and weights) for correlation methods.

Functions/Subroutines
subroutine, public	mp2_grids::get_minimax_grid (para_env, unit_nr, homo, eigenval, num_integ_points, do_im_time, do_ri_sos_laplace_mp2, do_print, tau_tj, tau_wj, qs_env, do_gw_im_time, do_kpoints_cubic_rpa, e_fermi, tj, wj, weights_cos_tf_t_to_w, weights_cos_tf_w_to_t, weights_sin_tf_t_to_w, regularization)
	...
subroutine, public	mp2_grids::get_clenshaw_grid (para_env, para_env_rpa, unit_nr, homo, virtual, eigenval, num_integ_points, num_integ_group, color_rpa_group, fm_mat_s, my_do_gw, ext_scaling, a_scaling, tj, wj)
	...
subroutine, public	mp2_grids::get_l_sq_wghts_cos_tf_t_to_w (num_integ_points, tau_tj, weights_cos_tf_t_to_w, omega_tj, e_min, e_max, max_error, num_points_per_magnitude, regularization)
	Calculate integration weights for the tau grid (in dependency of the omega node)
subroutine, public	mp2_grids::get_l_sq_wghts_sin_tf_t_to_w (num_integ_points, tau_tj, weights_sin_tf_t_to_w, omega_tj, e_min, e_max, max_error, num_points_per_magnitude, regularization)
	Calculate integration weights for the tau grid (in dependency of the omega node)
subroutine, public	mp2_grids::test_least_square_ft (nr, iw)
	test the singular value decomposition for the computation of integration weights for the Fourier transform between time and frequency grid in cubic-scaling RPA
subroutine, public	mp2_grids::get_l_sq_wghts_cos_tf_w_to_t (num_integ_points, tau_tj, weights_cos_tf_w_to_t, omega_tj, e_min, e_max, max_error, num_points_per_magnitude, regularization)
	...
subroutine, public	mp2_grids::init_greenx_grids (qs_env, para_env, homo, eigenval, do_ri_sos_laplace_mp2, do_kpoints_cubic_rpa, emin, emax, e_fermi)
	returns minimal and maximal energy values for the E_range for the minimax grid selection