qs_cneo_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_cneo_utils
	Utility functions for CNEO-DFT (see J. Chem. Theory Comput. 2025, 21, 16, 7865–7877)

Functions/Subroutines
subroutine, public	qs_cneo_utils::create_my_cg_cneo (my_cg, lcleb, maxl, llmax)
	Mostly copied from qs_rho_atom_methods::init_rho_atom.
subroutine, public	qs_cneo_utils::create_harmonics_atom_cneo (harmonics, my_cg, llmax, maxs, max_s_harm)
	Mostly copied from qs_harmonics_atom::create_harmonics_atom.
subroutine, public	qs_cneo_utils::get_maxl_cg_cneo (harmonics, orb_basis, llmax, max_s_harm)
	Mostly copied from qs_harmonics_atom::get_maxl_CG.
subroutine, public	qs_cneo_utils::atom_solve_cneo (hmat, f, umat, orb, ener, pmat, r, dist, nb, nv)
	Mostly copied from atom_utils::atom_solve.
subroutine, public	qs_cneo_utils::cneo_gather (ain, aout, nbas, n2oindex)
	Mostly copied from qs_oce_methods::prj_gather.
subroutine, public	qs_cneo_utils::cneo_scatter (ain, aout, nbas, n2oindex)
	Mostly copied from qs_oce_methods::prj_scatter.