qs_kpp1_env_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_kpp1_env_methods
	module that builds the second order perturbation kernel kpp1 = delta_rho|_P delta_rho|_P E drho(P1) drho

Functions/Subroutines
subroutine, public	qs_kpp1_env_methods::kpp1_create (kpp1_env)
	allocates and initializes a kpp1_env More...
subroutine, public	qs_kpp1_env_methods::kpp1_calc_k_p_p1 (p_env, qs_env, rho1, rho1_xc)
	calculates the k_p_p1 kernel of the perturbation theory More...
subroutine, public	qs_kpp1_env_methods::calc_kpp1 (rho1_xc, rho1, xc_section, do_tddft, lsd_singlets, lrigpw, do_excitations, do_triplet, qs_env, p_env, calc_forces, calc_virial, virial)
	... More...
subroutine, public	qs_kpp1_env_methods::kpp1_calc_k_p_p1_fdiff (qs_env, k_p_p1, rho, rho1, diff)
	calcualtes the k_p_p1 kernel of the perturbation theory with finite differences More...
subroutine, public	qs_kpp1_env_methods::kpp1_check_i_alloc (kpp1_env, qs_env, do_excitations, lsd_singlets, do_triplet)
	checks that the intenal storage is allocated, and allocs it if needed More...
subroutine, public	qs_kpp1_env_methods::kpp1_did_change (kpp1_env)
	function to advise of changes either in the grids More...