mp2_eri_gpw.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	mp2_eri_gpw
	Routines to calculate 2c- and 3c-integrals for RI with GPW.

Functions/Subroutines
subroutine, public	mp2_eri_gpw::mp2_eri_3c_integrate_gpw (mo_coeff, psi_L, rho_g, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env_sub, external_vector, poisson_env, rho_r, pot_g, potential_parameter, mat_munu, qs_env, task_list_sub)
	... More...
subroutine, public	mp2_eri_gpw::mp2_eri_2c_integrate_gpw (qs_env, para_env_sub, my_group_L_start, my_group_L_end, natom, potential_parameter, sab_orb_sub, L_local_col, kind_of)
	Integrates the potential of an RI function. More...
subroutine, public	mp2_eri_gpw::integrate_potential_forces_2c (rho_r, LLL, matrix, rho_g, atomic_kind_set, qs_kind_set, particle_set, cell, pw_env_sub, poisson_env, pot_g, potential_parameter, use_virial, rho_g_copy, dvg, kind_of, atom_of_kind, G_PQ_local, force, h_stress, para_env_sub, dft_control, psi_L, factor)
	Integrates the potential of a RI function obtaining the forces and stress tensor. More...
subroutine, public	mp2_eri_gpw::integrate_potential_forces_3c_1c (mat_munu, rho_r, matrix_P_munu, qs_env, pw_env_sub, task_list_sub)
	Takes the precomputed potential of an RI wave-function and determines matrix element and gradients with product of Gaussians. More...
subroutine, public	mp2_eri_gpw::integrate_potential_forces_3c_2c (matrix_P_munu, rho_r, rho_g, task_list_sub, pw_env_sub, potential_parameter, ks_env, poisson_env, pot_g, use_virial, rho_g_copy, dvg, h_stress, para_env_sub, kind_of, atom_of_kind, qs_kind_set, particle_set, cell, LLL, force, dft_control)
	Integrates potential of two Gaussians to a potential. More...
subroutine, public	mp2_eri_gpw::virial_gpw_potential (rho_g_copy, pot_g, rho_g, dvg, h_stress, potential_parameter, para_env_sub)
	Calculates stress tensor contribution from the operator. More...
subroutine, public	mp2_eri_gpw::prepare_gpw (qs_env, dft_control, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, auxbas_pw_pool, poisson_env, task_list_sub, rho_r, rho_g, pot_g, psi_L, sab_orb_sub)
	Prepares GPW calculation for RI-MP2/RI-RPA. More...
subroutine, public	mp2_eri_gpw::cleanup_gpw (qs_env, e_cutoff_old, cutoff_old, relative_cutoff_old, para_env_sub, pw_env_sub, task_list_sub, auxbas_pw_pool, rho_r, rho_g, pot_g, psi_L)
	Cleanup GPW integration for RI-MP2/RI-RPA. More...
subroutine, public	mp2_eri_gpw::calc_potential_gpw (pot_r, rho_g, poisson_env, pot_g, potential_parameter, dvg, no_transfer)
	Calculates potential from a given density in g-space. More...