qs_cneo_methods.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_cneo_methods
	A collection of functions used by CNEO-DFT (see J. Chem. Theory Comput. 2025, 21, 16, 7865–7877)

Functions/Subroutines
subroutine, public	qs_cneo_methods::init_cneo_potential_internals (potential, nuc_basis, nuc_soft_basis, gapw_control, grid_atom)
	...
subroutine, public	qs_cneo_methods::allocate_rhoz_cneo_internals (rhoz_cneo_set, atomic_kind_set, qs_kind_set, qs_env)
	...
subroutine, public	qs_cneo_methods::cneo_core_matrices (qs_env, calculate_forces, nder)
	...
subroutine, public	qs_cneo_methods::calculate_rhoz_cneo (rho, potential, cg_list, cg_n_list, nset, npgf, lmin, lmax, maxl, maxso)
	...
subroutine, public	qs_cneo_methods::vh_1c_nuc_integrals (rhoz_cneo, zeff, avh1b_hh, avh1b_ss, avh1b_00, vh1_h, vh1_s, max_iso_not0_elec, max_iso_not0_nuc, max_s_harm, llmax, cg_list, cg_n_list, nset, npgf, lmin, lmax, nsotot, maxso, nchan_0, gsph, g0_h_w, my_cg, qlm_gg)
	Mostly copied from hartree_local_methods::Vh_1c_atom_integrals.