lri_environment_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	lri_environment_methods
	Calculates integral matrices for LRIGPW method lri : local resolution of the identity.

Functions/Subroutines
subroutine, public	lri_environment_methods::build_lri_matrices (lri_env, qs_env)
	creates and initializes an lri_env More...
subroutine, public	lri_environment_methods::calculate_lri_integrals (lri_env, qs_env)
	calculates integrals needed for the LRI density fitting, integrals are calculated once, before the SCF starts More...
subroutine, public	lri_environment_methods::lri_kg_rho_update (rho_struct, qs_env, lri_env, lri_density, atomlist)
	... More...
subroutine, public	lri_environment_methods::calculate_lri_densities (lri_env, lri_density, qs_env, pmatrix, cell_to_index, lri_rho_struct, atomic_kind_set, para_env, response_density)
	performs the fitting of the density and distributes the fitted density on the grid More...
subroutine, public	lri_environment_methods::calculate_avec_lri (lri_env, lri_density, pmatrix, cell_to_index, response_density)
	performs the fitting of the density; solves the linear system of equations; yield the expansion coefficients avec More...
subroutine, public	lri_environment_methods::v_int_ppl_update (qs_env, lri_v_int, calculate_forces)
	... More...
subroutine, public	lri_environment_methods::v_int_ppl_energy (qs_env, lri_v_int, ecore_ppl_ri)
	... More...
subroutine, public	lri_environment_methods::lri_print_stat (qs_env, ltddfpt, tddfpt_lri_env)
	... More...