paw_proj_set_types Module Reference

Data Types
type	paw_proj_set_type

Functions/Subroutines
subroutine, public	allocate_paw_proj_set (paw_proj_set)
	Allocate projector type for GAPW.
subroutine, public	deallocate_paw_proj_set (paw_proj_set)
	Deallocate a projector-type set data set.
subroutine, public	projectors (paw_proj, basis_1c, orb_basis, rc, qs_control, max_rad_local_type, force_env_section)
	Initialize the projector-type set data set.
subroutine, public	get_paw_proj_set (paw_proj_set, csprj, chprj, first_prj, first_prjs, last_prj, local_oce_sphi_h, local_oce_sphi_s, maxl, ncgauprj, nsgauprj, nsatbas, nsotot, nprj, o2nindex, n2oindex, rcprj, rzetprj, zisomin, zetprj)
	Get informations about a paw projectors set.
subroutine, public	set_paw_proj_set (paw_proj_set, rzetprj, rcprj)
	Set informations about a paw projectors set.

Detailed Description

History

none

Author

MI (08.01.2004)

Function/Subroutine Documentation

allocate_paw_proj_set()

subroutine, public paw_proj_set_types::allocate_paw_proj_set

(

type(paw_proj_set_type), pointer

paw_proj_set

)

Allocate projector type for GAPW.

Parameters

paw_proj_set

...

Version

1.0

Definition at line 94 of file paw_proj_set_types.F.

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deallocate_paw_proj_set()

subroutine, public paw_proj_set_types::deallocate_paw_proj_set

(

type(paw_proj_set_type), pointer

paw_proj_set

)

Deallocate a projector-type set data set.

Parameters

paw_proj_set

...

Version

1.0

Definition at line 134 of file paw_proj_set_types.F.

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projectors()

subroutine, public paw_proj_set_types::projectors	(	type(paw_proj_set_type), pointer	paw_proj,
		type(gto_basis_set_type), pointer	basis_1c,
		type(gto_basis_set_type), pointer	orb_basis,
		real(kind=dp)	rc,
		type(qs_control_type), intent(in)	qs_control,
		real(kind=dp), intent(in)	max_rad_local_type,
		type(section_vals_type), pointer	force_env_section
	)

Initialize the projector-type set data set.

Parameters

paw_proj	...
basis_1c	Basis set used for the one-center expansions
orb_basis	Orbital basis set
rc	...
qs_control	...
max_rad_local_type	...
force_env_section	...

Version

1.0

Definition at line 178 of file paw_proj_set_types.F.

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get_paw_proj_set()

subroutine, public paw_proj_set_types::get_paw_proj_set	(	type(paw_proj_set_type), pointer	paw_proj_set,
		real(kind=dp), dimension(:, :), optional, pointer	csprj,
		real(kind=dp), dimension(:, :), optional, pointer	chprj,
		integer, dimension(:), optional, pointer	first_prj,
		integer, dimension(:), optional, pointer	first_prjs,
		integer, dimension(:), optional, pointer	last_prj,
		real(kind=dp), dimension(:, :), optional, pointer	local_oce_sphi_h,
		real(kind=dp), dimension(:, :), optional, pointer	local_oce_sphi_s,
		integer, intent(out), optional	maxl,
		integer, intent(out), optional	ncgauprj,
		integer, intent(out), optional	nsgauprj,
		integer, intent(out), optional	nsatbas,
		integer, intent(out), optional	nsotot,
		integer, dimension(:), optional, pointer	nprj,
		integer, dimension(:), optional, pointer	o2nindex,
		integer, dimension(:), optional, pointer	n2oindex,
		real(kind=dp), intent(out), optional	rcprj,
		real(kind=dp), dimension(:, :), optional, pointer	rzetprj,
		real(kind=dp), dimension(:), optional, pointer	zisomin,
		real(kind=dp), dimension(:, :), optional, pointer	zetprj
	)

Get informations about a paw projectors set.

Parameters

paw_proj_set	...
csprj	...
chprj	...
first_prj	...
first_prjs	...
last_prj	...
local_oce_sphi_h	...
local_oce_sphi_s	...
maxl	...
ncgauprj	...
nsgauprj	...
nsatbas	...
nsotot	...
nprj	...
o2nindex	...
n2oindex	...
rcprj	...
rzetprj	...
zisomin	...
zetprj	...

Version

1.0

Definition at line 738 of file paw_proj_set_types.F.

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set_paw_proj_set()

subroutine, public paw_proj_set_types::set_paw_proj_set	(	type(paw_proj_set_type), pointer	paw_proj_set,
		real(kind=dp), dimension(:, :), optional, pointer	rzetprj,
		real(kind=dp), intent(in), optional	rcprj
	)

Set informations about a paw projectors set.

Parameters

paw_proj_set	...
rzetprj	...
rcprj	...

Version

1.0

Definition at line 789 of file paw_proj_set_types.F.

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