qs_cneo_utils Module Reference

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

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

Detailed Description

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

History

08.2025 created [zc62]

Author

Zehua Chen

Function/Subroutine Documentation

create_my_cg_cneo()

subroutine, public qs_cneo_utils::create_my_cg_cneo	(	real(kind=dp), dimension(:, :, :), pointer	my_cg,
		integer, intent(in)	lcleb,
		integer, intent(in)	maxl,
		integer, intent(in)	llmax
	)

Mostly copied from qs_rho_atom_methods::init_rho_atom.

Parameters

my_CG	...
lcleb	...
maxl	...
llmax	...

Definition at line 50 of file qs_cneo_utils.F.

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create_harmonics_atom_cneo()

subroutine, public qs_cneo_utils::create_harmonics_atom_cneo	(	type(harmonics_atom_type), pointer	harmonics,
		real(kind=dp), dimension(:, :, :), pointer	my_cg,
		integer, intent(in)	llmax,
		integer, intent(in)	maxs,
		integer, intent(in)	max_s_harm
	)

Mostly copied from qs_harmonics_atom::create_harmonics_atom.

Parameters

harmonics	...
my_CG	...
llmax	...
maxs	...
max_s_harm	...

Definition at line 122 of file qs_cneo_utils.F.

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get_maxl_cg_cneo()

subroutine, public qs_cneo_utils::get_maxl_cg_cneo	(	type(harmonics_atom_type), pointer	harmonics,
		type(gto_basis_set_type), pointer	orb_basis,
		integer, intent(in)	llmax,
		integer, intent(in)	max_s_harm
	)

Mostly copied from qs_harmonics_atom::get_maxl_CG.

Parameters

harmonics	...
orb_basis	...
llmax	...
max_s_harm	...

Definition at line 153 of file qs_cneo_utils.F.

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atom_solve_cneo()

subroutine, public qs_cneo_utils::atom_solve_cneo	(	real(kind=dp), dimension(:, :), intent(in)	hmat,
		real(kind=dp), dimension(3), intent(in)	f,
		real(kind=dp), dimension(:, :), intent(in)	umat,
		real(kind=dp), dimension(:, :), intent(inout)	orb,
		real(kind=dp), dimension(:), intent(inout)	ener,
		real(kind=dp), dimension(:, :), intent(inout)	pmat,
		real(kind=dp), dimension(3), intent(inout)	r,
		real(kind=dp), dimension(:, :, :), intent(in)	dist,
		integer, intent(in)	nb,
		integer, intent(in)	nv
	)

Mostly copied from atom_utils::atom_solve.

Parameters

hmat	...
f	...
umat	...
orb	...
ener	...
pmat	...
r	...
dist	...
nb	...
nv	...

Definition at line 193 of file qs_cneo_utils.F.

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cneo_gather()

subroutine, public qs_cneo_utils::cneo_gather	(	real(kind=dp), dimension(:, :), intent(in)	ain,
		real(kind=dp), dimension(:, :), intent(inout)	aout,
		integer, intent(in)	nbas,
		integer, dimension(:), pointer	n2oindex
	)

Mostly copied from qs_oce_methods::prj_gather.

Parameters

ain	...
aout	...
nbas	...
n2oindex	...

Definition at line 254 of file qs_cneo_utils.F.

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cneo_scatter()

subroutine, public qs_cneo_utils::cneo_scatter	(	real(kind=dp), dimension(:, :), intent(in)	ain,
		real(kind=dp), dimension(:, :), intent(inout)	aout,
		integer, intent(in)	nbas,
		integer, dimension(:), pointer	n2oindex
	)

Mostly copied from qs_oce_methods::prj_scatter.

Parameters

ain	...
aout	...
nbas	...
n2oindex	...

Definition at line 280 of file qs_cneo_utils.F.

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