qs_cneo_types Module Reference

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

Data Types
type	cneo_potential_type
type	rhoz_cneo_type

Functions/Subroutines
subroutine, public	allocate_rhoz_cneo_set (rhoz_cneo_set, natom)
	...
subroutine, public	deallocate_rhoz_cneo_set (rhoz_cneo_set)
	...
subroutine, public	allocate_cneo_potential (potential)
	...
subroutine, public	deallocate_cneo_potential (potential)
	...
subroutine, public	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	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	write_cneo_potential (potential, output_unit)
	...

Detailed Description

Types 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

allocate_rhoz_cneo_set()

subroutine, public qs_cneo_types::allocate_rhoz_cneo_set	(	type(rhoz_cneo_type), dimension(:), pointer	rhoz_cneo_set,
		integer, intent(in)	natom
	)

...

Parameters

rhoz_cneo_set	...
natom	...

Definition at line 102 of file qs_cneo_types.F.

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deallocate_rhoz_cneo_set()

subroutine, public qs_cneo_types::deallocate_rhoz_cneo_set

(

type(rhoz_cneo_type), dimension(:), pointer

rhoz_cneo_set

)

...

Parameters

rhoz_cneo_set

...

Definition at line 158 of file qs_cneo_types.F.

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allocate_cneo_potential()

subroutine, public qs_cneo_types::allocate_cneo_potential

(

type(cneo_potential_type), pointer

potential

)

...

Parameters

potential

...

Definition at line 180 of file qs_cneo_types.F.

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deallocate_cneo_potential()

subroutine, public qs_cneo_types::deallocate_cneo_potential

(

type(cneo_potential_type), pointer

potential

)

...

Parameters

potential

...

Definition at line 195 of file qs_cneo_types.F.

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get_cneo_potential()

subroutine, public qs_cneo_types::get_cneo_potential	(	type(cneo_potential_type), pointer	potential,
		integer, intent(out), optional	z,
		real(dp), intent(out), optional	zeff,
		real(dp), intent(out), optional	mass,
		integer, dimension(:), optional, pointer	elec_conf,
		integer, intent(out), optional	nsgf,
		integer, intent(out), optional	nne,
		integer, intent(out), optional	npsgf,
		integer, intent(out), optional	nsotot,
		real(dp), dimension(:, :), optional, pointer	my_gcc_h,
		real(dp), dimension(:, :), optional, pointer	my_gcc_s,
		real(dp), dimension(:, :), optional, pointer	ovlp,
		real(dp), dimension(:, :), optional, pointer	kin,
		real(dp), dimension(:, :), optional, pointer	utrans,
		real(dp), dimension(:, :, :), optional, pointer	distance,
		type(harmonics_atom_type), optional, pointer	harmonics,
		real(dp), dimension(:, :, :), optional, pointer	qlm_gg,
		real(dp), dimension(:, :, :), optional, pointer	gg,
		real(dp), dimension(:, :, :, :), optional, pointer	vgg,
		integer, dimension(:), optional, pointer	n2oindex,
		integer, dimension(:), optional, pointer	o2nindex,
		real(dp), dimension(:, :), optional, pointer	rad2l,
		real(dp), dimension(:, :), optional, pointer	oorad2l
	)

...

Parameters

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	...

Definition at line 261 of file qs_cneo_types.F.

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set_cneo_potential()

subroutine, public qs_cneo_types::set_cneo_potential	(	type(cneo_potential_type), pointer	potential,
		integer, intent(in), optional	z,
		real(dp), intent(in), optional	mass,
		integer, dimension(:), optional, pointer	elec_conf,
		integer, intent(in), optional	nsgf,
		integer, intent(in), optional	nne,
		integer, intent(in), optional	npsgf,
		integer, intent(in), optional	nsotot,
		real(dp), dimension(:, :), optional, pointer	my_gcc_h,
		real(dp), dimension(:, :), optional, pointer	my_gcc_s,
		real(dp), dimension(:, :), optional, pointer	ovlp,
		real(dp), dimension(:, :), optional, pointer	kin,
		real(dp), dimension(:, :), optional, pointer	utrans,
		real(dp), dimension(:, :, :), optional, pointer	distance,
		type(harmonics_atom_type), optional, pointer	harmonics,
		real(dp), dimension(:, :, :), optional, pointer	qlm_gg,
		real(dp), dimension(:, :, :), optional, pointer	gg,
		real(dp), dimension(:, :, :, :), optional, pointer	vgg,
		integer, dimension(:), optional, pointer	n2oindex,
		integer, dimension(:), optional, pointer	o2nindex,
		real(dp), dimension(:, :), optional, pointer	rad2l,
		real(dp), dimension(:, :), optional, pointer	oorad2l
	)

...

Parameters

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	...

Definition at line 337 of file qs_cneo_types.F.

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write_cneo_potential()

subroutine, public qs_cneo_types::write_cneo_potential	(	type(cneo_potential_type), pointer	potential,
		integer, intent(in)	output_unit
	)

...

Parameters

potential	...
output_unit	...

Definition at line 416 of file qs_cneo_types.F.

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