qs_ks_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_ks_methods
	routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts

Functions/Subroutines
subroutine, public	qs_ks_methods::qs_ks_build_kohn_sham_matrix (qs_env, calculate_forces, just_energy, print_active, ext_ks_matrix, ext_xc_section)
	routine where the real calculations are made: the KS matrix is calculated
subroutine, public	qs_ks_methods::calc_rho_tot_gspace (rho_tot_gspace, qs_env, rho, skip_nuclear_density)
	...
subroutine, public	qs_ks_methods::qs_ks_update_qs_env (qs_env, calculate_forces, just_energy, print_active)
	updates the Kohn Sham matrix of the given qs_env (facility method)
subroutine, public	qs_ks_methods::evaluate_core_matrix_traces (qs_env)
	Calculates the traces of the core matrices and the density matrix.
subroutine, public	qs_ks_methods::evaluate_core_matrix_p_mix_new (qs_env)
	Calculates the traces of the core matrices and the density matrix.
subroutine, public	qs_ks_methods::qs_ks_allocate_basics (qs_env, is_complex)
	Allocate ks_matrix if necessary, take current overlap matrix as template.