qs_cneo_types.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	qs_cneo_types::rhoz_cneo_type
type	qs_cneo_types::cneo_potential_type

Modules
module	qs_cneo_types
	Types used by CNEO-DFT (see J. Chem. Theory Comput. 2025, 21, 16, 7865–7877)

Functions/Subroutines
subroutine, public	qs_cneo_types::allocate_rhoz_cneo_set (rhoz_cneo_set, natom)
	...
subroutine, public	qs_cneo_types::deallocate_rhoz_cneo_set (rhoz_cneo_set)
	...
subroutine, public	qs_cneo_types::allocate_cneo_potential (potential)
	...
subroutine, public	qs_cneo_types::deallocate_cneo_potential (potential)
	...
subroutine, public	qs_cneo_types::get_cneo_potential (potential, z, zeff, mass, elec_conf, nsgf, nne, npsgf, nsotot, my_gcc_h, my_gcc_s, ovlp, kin, utrans, distance, harmonics, qlm_gg, gg, vgg, n2oindex, o2nindex, rad2l, oorad2l)
	...
subroutine, public	qs_cneo_types::set_cneo_potential (potential, z, mass, elec_conf, nsgf, nne, npsgf, nsotot, my_gcc_h, my_gcc_s, ovlp, kin, utrans, distance, harmonics, qlm_gg, gg, vgg, n2oindex, o2nindex, rad2l, oorad2l)
	...
subroutine, public	qs_cneo_types::write_cneo_potential (potential, output_unit)
	...