qs_o3c_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	qs_o3c_types::o3c_container_type
type	qs_o3c_types::o3c_iterator_type
type	qs_o3c_types::o3c_vec_type

Modules
module	qs_o3c_types
	3-center overlap type integrals containers

Functions/Subroutines
subroutine, public	qs_o3c_types::init_o3c_container (o3c, nspin, basis_set_list_a, basis_set_list_b, basis_set_list_c, sab_nl, sac_nl, only_bc_same_center)
	...
subroutine, public	qs_o3c_types::release_o3c_container (o3c_container)
	...
subroutine, public	qs_o3c_types::get_o3c_container (o3c, ijsymmetric, nspin, nijpairs, ijpair, basis_set_list_a, basis_set_list_b, basis_set_list_c, sab_nl, sac_nl)
	...
subroutine, public	qs_o3c_types::o3c_iterator_create (o3c, o3c_iterator, nthread)
	...
subroutine, public	qs_o3c_types::o3c_iterator_release (o3c_iterator)
	...
subroutine, public	qs_o3c_types::get_o3c_iterator_info (o3c_iterator, mepos, iatom, jatom, katom, ikind, jkind, kkind, rij, rik, cellj, cellk, integral, tvec, force_i, force_j, force_k)
	...
integer function, public	qs_o3c_types::o3c_iterate (o3c_iterator, mepos)
	...
subroutine, public	qs_o3c_types::set_o3c_container (o3c_iterator, mepos, integral, tvec, force_i, force_j, force_k)
	...
subroutine, public	qs_o3c_types::o3c_vec_create (o3c_vec, nsize)
	...
subroutine, public	qs_o3c_types::o3c_vec_release (o3c_vec)
	...
subroutine, public	qs_o3c_types::get_o3c_vec (o3c_vec, i, vec, n)
	...