qs_cneo_methods Module Reference

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

Functions/Subroutines
subroutine, public	init_cneo_potential_internals (potential, nuc_basis, nuc_soft_basis, gapw_control, grid_atom)
	...
subroutine, public	allocate_rhoz_cneo_internals (rhoz_cneo_set, atomic_kind_set, qs_kind_set, qs_env)
	...
subroutine, public	cneo_core_matrices (qs_env, calculate_forces, nder)
	...
subroutine, public	calculate_rhoz_cneo (rho, potential, cg_list, cg_n_list, nset, npgf, lmin, lmax, maxl, maxso)
	...
subroutine, public	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.

Detailed Description

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

History

08.2025 created [zc62]

Author

Zehua Chen

Function/Subroutine Documentation

init_cneo_potential_internals()

subroutine, public qs_cneo_methods::init_cneo_potential_internals	(	type(cneo_potential_type), pointer	potential,
		type(gto_basis_set_type), pointer	nuc_basis,
		type(gto_basis_set_type), pointer	nuc_soft_basis,
		type(gapw_control_type), pointer	gapw_control,
		type(grid_atom_type), pointer	grid_atom
	)

...

Parameters

potential	...
nuc_basis	...
nuc_soft_basis	...
gapw_control	...
grid_atom	...

Definition at line 108 of file qs_cneo_methods.F.

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allocate_rhoz_cneo_internals()

subroutine, public qs_cneo_methods::allocate_rhoz_cneo_internals	(	type(rhoz_cneo_type), dimension(:), pointer	rhoz_cneo_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

rhoz_cneo_set	...
atomic_kind_set	...
qs_kind_set	...
qs_env	...

Definition at line 549 of file qs_cneo_methods.F.

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cneo_core_matrices()

subroutine, public qs_cneo_methods::cneo_core_matrices	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calculate_forces,
		integer, intent(in)	nder
	)

...

Parameters

qs_env	...
calculate_forces	...
nder	...

Definition at line 652 of file qs_cneo_methods.F.

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calculate_rhoz_cneo()

subroutine, public qs_cneo_methods::calculate_rhoz_cneo	(	type(rhoz_cneo_type), pointer	rho,
		type(cneo_potential_type), pointer	potential,
		integer, dimension(:, :, :), intent(inout)	cg_list,
		integer, dimension(:), intent(inout)	cg_n_list,
		integer, intent(in)	nset,
		integer, dimension(:), pointer	npgf,
		integer, dimension(:), pointer	lmin,
		integer, dimension(:), pointer	lmax,
		integer, intent(in)	maxl,
		integer, intent(in)	maxso
	)

...

Parameters

rho	...
potential	...
cg_list	...
cg_n_list	...
nset	...
npgf	...
lmin	...
lmax	...
maxl	...
maxso	...

Definition at line 1006 of file qs_cneo_methods.F.

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vh_1c_nuc_integrals()

subroutine, public qs_cneo_methods::vh_1c_nuc_integrals	(	type(rhoz_cneo_type), pointer	rhoz_cneo,
		real(kind=dp), intent(in)	zeff,
		real(kind=dp), dimension(:, :)	avh1b_hh,
		real(kind=dp), dimension(:, :)	avh1b_ss,
		real(kind=dp), dimension(:, :)	avh1b_00,
		real(kind=dp), dimension(:, :), pointer	vh1_h,
		real(kind=dp), dimension(:, :), pointer	vh1_s,
		integer, intent(in)	max_iso_not0_elec,
		integer, intent(in)	max_iso_not0_nuc,
		integer, intent(in)	max_s_harm,
		integer, intent(in)	llmax,
		integer, dimension(:, :, :)	cg_list,
		integer, dimension(:)	cg_n_list,
		integer, intent(in)	nset,
		integer, dimension(:), pointer	npgf,
		integer, dimension(:), pointer	lmin,
		integer, dimension(:), pointer	lmax,
		integer, intent(in)	nsotot,
		integer, intent(in)	maxso,
		integer, intent(in)	nchan_0,
		real(kind=dp), dimension(:, :), pointer	gsph,
		real(kind=dp), dimension(:, 0:)	g0_h_w,
		real(kind=dp), dimension(:, :, :), pointer	my_cg,
		real(kind=dp), dimension(:, :, :), pointer	qlm_gg
	)

Mostly copied from hartree_local_methods::Vh_1c_atom_integrals.

Parameters

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	...

Definition at line 1305 of file qs_cneo_methods.F.

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