Data Types
type	gto_basis_set_p_type

type	gto_basis_set_type

interface	read_gto_basis_set

type	sto_basis_set_type

Functions/Subroutines
subroutine, public	allocate_gto_basis_set (gto_basis_set)
	...

subroutine, public	deallocate_gto_basis_set (gto_basis_set)
	...

subroutine, public	copy_gto_basis_set (basis_set_in, basis_set_out)
	...

subroutine, public	create_primitive_basis_set (basis_set, pbasis, lmax)
	...

subroutine, public	combine_basis_sets (basis_set, basis_set_add)
	...

subroutine, public	get_gto_basis_set (gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum)
	...

subroutine, public	init_aux_basis_set (gto_basis_set)
	...

subroutine, public	init_cphi_and_sphi (gto_basis_set)
	...

subroutine, public	init_orb_basis_set (gto_basis_set)
	Initialise a Gaussian-type orbital (GTO) basis set data set.

subroutine, public	set_gto_basis_set (gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, short_kind_radius)
	Set the components of Gaussian-type orbital (GTO) basis set data set.

subroutine, public	write_gto_basis_set (gto_basis_set, output_unit, header)
	Write a Gaussian-type orbital (GTO) basis set data set to the output unit.

subroutine, public	write_orb_basis_set (orb_basis_set, output_unit, header)
	Write a Gaussian-type orbital (GTO) basis set data set to the output unit.

subroutine, public	dump_gto_basis_set (gto_basis_set, output_unit)
	...

subroutine, public	allocate_sto_basis_set (sto_basis_set)
	...

subroutine, public	deallocate_sto_basis_set (sto_basis_set)
	...

subroutine, public	set_sto_basis_set (sto_basis_set, name, nshell, symbol, nq, lq, zet)
	...

subroutine, public	read_sto_basis_set (element_symbol, basis_set_name, sto_basis_set, para_env, dft_section)
	...

subroutine, public	create_gto_from_sto_basis (sto_basis_set, gto_basis_set, ngauss, ortho)
	...

subroutine, public	process_gto_basis (gto_basis_set, do_ortho, nset, maxl)
	...

pure real(dp) function, public	srules (z, ne, n, l)
	...

subroutine, public	sort_gto_basis_set (basis_set, sort_method)
	sort basis sets w.r.t. radius

Variables
integer, parameter, public	basis_sort_default = 0

integer, parameter, public	basis_sort_zet = 1

Detailed Description

History

02.2004 flexible normalization of basis sets [jgh]
07.2014 Add a set of contraction coefficient that only work on active functions

Author: Matthias Krack (04.07.2000)

Function/Subroutine Documentation

◆ allocate_gto_basis_set()

subroutine, public basis_set_types::allocate_gto_basis_set ( type(gto_basis_set_type), pointer gto_basis_set )

...

Parameters

gto_basis_set ...

Definition at line 151 of file basis_set_types.F.

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◆ deallocate_gto_basis_set()

subroutine, public basis_set_types::deallocate_gto_basis_set ( type(gto_basis_set_type), pointer gto_basis_set )

...

Parameters

gto_basis_set ...

Definition at line 169 of file basis_set_types.F.

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◆ copy_gto_basis_set()

subroutine, public basis_set_types::copy_gto_basis_set	(	type(gto_basis_set_type), intent(in)	basis_set_in,
		type(gto_basis_set_type), pointer	basis_set_out
	)

...

Parameters

basis_set_in	...
basis_set_out	...

Definition at line 213 of file basis_set_types.F.

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◆ create_primitive_basis_set()

subroutine, public basis_set_types::create_primitive_basis_set	(	type(gto_basis_set_type), intent(in)	basis_set,
		type(gto_basis_set_type), pointer	pbasis,
		integer, intent(in), optional	lmax
	)

...

Parameters

basis_set	...
pbasis	...
lmax	...

Definition at line 285 of file basis_set_types.F.

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◆ combine_basis_sets()

subroutine, public basis_set_types::combine_basis_sets	(	type(gto_basis_set_type), intent(inout)	basis_set,
		type(gto_basis_set_type), intent(in)	basis_set_add
	)

...

Parameters

basis_set	...
basis_set_add	...

Definition at line 461 of file basis_set_types.F.

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◆ get_gto_basis_set()

subroutine, public basis_set_types::get_gto_basis_set	(	type(gto_basis_set_type), intent(in)	gto_basis_set,
		character(len=default_string_length), intent(out), optional	name,
		character(len=default_string_length), intent(out), optional	aliases,
		integer, intent(out), optional	norm_type,
		real(kind=dp), intent(out), optional	kind_radius,
		integer, intent(out), optional	ncgf,
		integer, intent(out), optional	nset,
		integer, intent(out), optional	nsgf,
		character(len=12), dimension(:), optional, pointer	cgf_symbol,
		character(len=6), dimension(:), optional, pointer	sgf_symbol,
		real(kind=dp), dimension(:), optional, pointer	norm_cgf,
		real(kind=dp), dimension(:), optional, pointer	set_radius,
		integer, dimension(:), optional, pointer	lmax,
		integer, dimension(:), optional, pointer	lmin,
		integer, dimension(:), optional, pointer	lx,
		integer, dimension(:), optional, pointer	ly,
		integer, dimension(:), optional, pointer	lz,
		integer, dimension(:), optional, pointer	m,
		integer, dimension(:), optional, pointer	ncgf_set,
		integer, dimension(:), optional, pointer	npgf,
		integer, dimension(:), optional, pointer	nsgf_set,
		integer, dimension(:), optional, pointer	nshell,
		real(kind=dp), dimension(:, :), optional, pointer	cphi,
		real(kind=dp), dimension(:, :), optional, pointer	pgf_radius,
		real(kind=dp), dimension(:, :), optional, pointer	sphi,
		real(kind=dp), dimension(:, :), optional, pointer	scon,
		real(kind=dp), dimension(:, :), optional, pointer	zet,
		integer, dimension(:, :), optional, pointer	first_cgf,
		integer, dimension(:, :), optional, pointer	first_sgf,
		integer, dimension(:, :), optional, pointer	l,
		integer, dimension(:, :), optional, pointer	last_cgf,
		integer, dimension(:, :), optional, pointer	last_sgf,
		integer, dimension(:, :), optional, pointer	n,
		real(kind=dp), dimension(:, :, :), optional, pointer	gcc,
		integer, intent(out), optional	maxco,
		integer, intent(out), optional	maxl,
		integer, intent(out), optional	maxpgf,
		integer, intent(out), optional	maxsgf_set,
		integer, intent(out), optional	maxshell,
		integer, intent(out), optional	maxso,
		integer, intent(out), optional	nco_sum,
		integer, intent(out), optional	npgf_sum,
		integer, intent(out), optional	nshell_sum,
		integer, intent(in), optional	maxder,
		real(kind=dp), intent(out), optional	short_kind_radius,
		integer, intent(out), optional	npgf_seg_sum
	)

...

Parameters

gto_basis_set	...
name	...
aliases	...
norm_type	...
kind_radius	...
ncgf	...
nset	...
nsgf	...
cgf_symbol	...
sgf_symbol	...
norm_cgf	...
set_radius	...
lmax	...
lmin	...
lx	...
ly	...
lz	...
m	...
ncgf_set	...
npgf	...
nsgf_set	...
nshell	...
cphi	...
pgf_radius	...
sphi	...
scon	...
zet	...
first_cgf	...
first_sgf	...
l	...
last_cgf	...
last_sgf	...
n	...
gcc	...
maxco	...
maxl	...
maxpgf	...
maxsgf_set	...
maxshell	...
maxso	...
nco_sum	...
npgf_sum	...
nshell_sum	...
maxder	...
short_kind_radius	...
npgf_seg_sum	number of primitives in "segmented contraction format"

Definition at line 626 of file basis_set_types.F.

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◆ init_aux_basis_set()

subroutine, public basis_set_types::init_aux_basis_set ( type(gto_basis_set_type), pointer gto_basis_set )

...

Parameters

gto_basis_set ...

Definition at line 761 of file basis_set_types.F.

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◆ init_cphi_and_sphi()

subroutine, public basis_set_types::init_cphi_and_sphi ( type(gto_basis_set_type), intent(inout) gto_basis_set )

...

Parameters

gto_basis_set ...

Definition at line 802 of file basis_set_types.F.

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◆ init_orb_basis_set()

subroutine, public basis_set_types::init_orb_basis_set ( type(gto_basis_set_type), pointer gto_basis_set )

Initialise a Gaussian-type orbital (GTO) basis set data set.

Parameters

gto_basis_set ...

Author: MK

Definition at line 1088 of file basis_set_types.F.

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◆ set_gto_basis_set()

subroutine, public basis_set_types::set_gto_basis_set	(	type(gto_basis_set_type), intent(inout)	gto_basis_set,
		character(len=default_string_length), intent(in), optional	name,
		character(len=default_string_length), intent(in), optional	aliases,
		integer, intent(in), optional	norm_type,
		real(kind=dp), intent(in), optional	kind_radius,
		integer, intent(in), optional	ncgf,
		integer, intent(in), optional	nset,
		integer, intent(in), optional	nsgf,
		character(len=12), dimension(:), optional, pointer	cgf_symbol,
		character(len=6), dimension(:), optional, pointer	sgf_symbol,
		real(kind=dp), dimension(:), optional, pointer	norm_cgf,
		real(kind=dp), dimension(:), optional, pointer	set_radius,
		integer, dimension(:), optional, pointer	lmax,
		integer, dimension(:), optional, pointer	lmin,
		integer, dimension(:), optional, pointer	lx,
		integer, dimension(:), optional, pointer	ly,
		integer, dimension(:), optional, pointer	lz,
		integer, dimension(:), optional, pointer	m,
		integer, dimension(:), optional, pointer	ncgf_set,
		integer, dimension(:), optional, pointer	npgf,
		integer, dimension(:), optional, pointer	nsgf_set,
		integer, dimension(:), optional, pointer	nshell,
		real(kind=dp), dimension(:, :), optional, pointer	cphi,
		real(kind=dp), dimension(:, :), optional, pointer	pgf_radius,
		real(kind=dp), dimension(:, :), optional, pointer	sphi,
		real(kind=dp), dimension(:, :), optional, pointer	scon,
		real(kind=dp), dimension(:, :), optional, pointer	zet,
		integer, dimension(:, :), optional, pointer	first_cgf,
		integer, dimension(:, :), optional, pointer	first_sgf,
		integer, dimension(:, :), optional, pointer	l,
		integer, dimension(:, :), optional, pointer	last_cgf,
		integer, dimension(:, :), optional, pointer	last_sgf,
		integer, dimension(:, :), optional, pointer	n,
		real(kind=dp), dimension(:, :, :), optional, pointer	gcc,
		real(kind=dp), intent(in), optional	short_kind_radius
	)

Set the components of Gaussian-type orbital (GTO) basis set data set.

Parameters

gto_basis_set	...
name	...
aliases	...
norm_type	...
kind_radius	...
ncgf	...
nset	...
nsgf	...
cgf_symbol	...
sgf_symbol	...
norm_cgf	...
set_radius	...
lmax	...
lmin	...
lx	...
ly	...
lz	...
m	...
ncgf_set	...
npgf	...
nsgf_set	...
nshell	...
cphi	...
pgf_radius	...
sphi	...
scon	...
zet	...
first_cgf	...
first_sgf	...
l	...
last_cgf	...
last_sgf	...
n	...
gcc	...
short_kind_radius	...

Author: MK

Definition at line 1798 of file basis_set_types.F.

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◆ write_gto_basis_set()

subroutine, public basis_set_types::write_gto_basis_set	(	type(gto_basis_set_type), intent(in)	gto_basis_set,
		integer, intent(in)	output_unit,
		character(len=*), optional	header
	)

Write a Gaussian-type orbital (GTO) basis set data set to the output unit.

Parameters

gto_basis_set	...
output_unit	...
header	...

Author: MK

Definition at line 1866 of file basis_set_types.F.

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◆ write_orb_basis_set()

subroutine, public basis_set_types::write_orb_basis_set	(	type(gto_basis_set_type), intent(in)	orb_basis_set,
		integer, intent(in)	output_unit,
		character(len=*), optional	header
	)

Write a Gaussian-type orbital (GTO) basis set data set to the output unit.

Parameters

orb_basis_set	...
output_unit	...
header	...

Author: MK

Definition at line 1926 of file basis_set_types.F.

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◆ dump_gto_basis_set()

subroutine, public basis_set_types::dump_gto_basis_set	(	type(gto_basis_set_type), intent(in)	gto_basis_set,
		integer, intent(in)	output_unit
	)

...

Parameters

gto_basis_set	...
output_unit	...

Author: JGH

Definition at line 1985 of file basis_set_types.F.

◆ allocate_sto_basis_set()

subroutine, public basis_set_types::allocate_sto_basis_set ( type(sto_basis_set_type), pointer sto_basis_set )

...

Parameters

sto_basis_set ...

Definition at line 2062 of file basis_set_types.F.

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◆ deallocate_sto_basis_set()

subroutine, public basis_set_types::deallocate_sto_basis_set ( type(sto_basis_set_type), pointer sto_basis_set )

...

Parameters

sto_basis_set ...

Definition at line 2076 of file basis_set_types.F.

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◆ set_sto_basis_set()

subroutine, public basis_set_types::set_sto_basis_set	(	type(sto_basis_set_type), intent(inout)	sto_basis_set,
		character(len=default_string_length), intent(in), optional	name,
		integer, intent(in), optional	nshell,
		character(len=6), dimension(:), optional, pointer	symbol,
		integer, dimension(:), optional, pointer	nq,
		integer, dimension(:), optional, pointer	lq,
		real(kind=dp), dimension(:), optional, pointer	zet
	)

...

Parameters

sto_basis_set	...
name	...
nshell	...
symbol	...
nq	...
lq	...
zet	...

Definition at line 2153 of file basis_set_types.F.

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◆ read_sto_basis_set()

subroutine, public basis_set_types::read_sto_basis_set	(	character(len=*), intent(in)	element_symbol,
		character(len=*), intent(in)	basis_set_name,
		type(sto_basis_set_type), intent(inout)	sto_basis_set,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	dft_section
	)

...

Parameters

element_symbol	...
basis_set_name	...
sto_basis_set	...
para_env	...
dft_section	...

Definition at line 2199 of file basis_set_types.F.

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◆ create_gto_from_sto_basis()

subroutine, public basis_set_types::create_gto_from_sto_basis	(	type(sto_basis_set_type), intent(in)	sto_basis_set,
		type(gto_basis_set_type), pointer	gto_basis_set,
		integer, intent(in), optional	ngauss,
		logical, intent(in), optional	ortho
	)

...

Parameters

sto_basis_set	...
gto_basis_set	...
ngauss	...
ortho	...

Definition at line 2366 of file basis_set_types.F.

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◆ process_gto_basis()

subroutine, public basis_set_types::process_gto_basis	(	type(gto_basis_set_type), pointer	gto_basis_set,
		logical, intent(in), optional	do_ortho,
		integer, intent(in)	nset,
		integer, intent(in)	maxl
	)

...

Parameters

gto_basis_set	...
do_ortho	...
nset	...
maxl	...

Definition at line 2435 of file basis_set_types.F.

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◆ srules()

pure real(dp) function, public basis_set_types::srules	(	integer, intent(in)	z,
		integer, dimension(:, :), intent(in)	ne,
		integer, intent(in)	n,
		integer, intent(in)	l
	)

...

Parameters

z	...
ne	...
n	...
l	...

Returns: ...

Definition at line 2645 of file basis_set_types.F.

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◆ sort_gto_basis_set()

subroutine, public basis_set_types::sort_gto_basis_set	(	type(gto_basis_set_type), intent(inout)	basis_set,
		integer, intent(in)	sort_method
	)

sort basis sets w.r.t. radius

Parameters

basis_set	...
sort_method	...

Definition at line 2703 of file basis_set_types.F.

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Variable Documentation

◆ basis_sort_default

integer, parameter, public basis_set_types::basis_sort_default = 0

Definition at line 66 of file basis_set_types.F.

◆ basis_sort_zet

integer, parameter, public basis_set_types::basis_sort_zet = 1

Definition at line 66 of file basis_set_types.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ allocate_gto_basis_set()

◆ deallocate_gto_basis_set()

◆ copy_gto_basis_set()

◆ create_primitive_basis_set()

◆ combine_basis_sets()

◆ get_gto_basis_set()

◆ init_aux_basis_set()

◆ init_cphi_and_sphi()

◆ init_orb_basis_set()

◆ set_gto_basis_set()

◆ write_gto_basis_set()

◆ write_orb_basis_set()

◆ dump_gto_basis_set()

◆ allocate_sto_basis_set()

◆ deallocate_sto_basis_set()

◆ set_sto_basis_set()

◆ read_sto_basis_set()

◆ create_gto_from_sto_basis()

◆ process_gto_basis()

◆ srules()

◆ sort_gto_basis_set()

Variable Documentation

◆ basis_sort_default

◆ basis_sort_zet