qs_overlap.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
interface	qs_overlap::create_sab_matrix

Modules
module	qs_overlap
	Calculation of overlap matrix, its derivatives and forces.

Functions/Subroutines
subroutine, public	qs_overlap::build_overlap_matrix (ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p)
	Calculation of the overlap matrix over Cartesian Gaussian functions.
subroutine, public	qs_overlap::build_overlap_matrix_simple (ks_env, matrix_s, basis_set_list_a, basis_set_list_b, sab_nl)
	Calculation of the overlap matrix over Cartesian Gaussian functions.
subroutine, public	qs_overlap::build_overlap_force (ks_env, force, basis_type_a, basis_type_b, sab_nl, matrix_p, matrixkp_p)
	Calculation of the force contribution from an overlap matrix over Cartesian Gaussian functions.