Definition of the semi empirical parameter types. More...

Data Types
type	rotmat_type
	Rotation Matrix Type. More...

type	se_int_control_type

type	se_int_screen_type
	Store the value of the tapering function and possibly its derivative for screened integrals. More...

type	se_taper_type
	Taper type use in semi-empirical calculations. More...

type	semi_empirical_p_type

type	semi_empirical_type
	Semi-empirical type. More...

Functions/Subroutines
subroutine, public	semi_empirical_create (sep)
	Allocate semi-empirical type.

subroutine, public	semi_empirical_release (sep)
	Deallocate the semi-empirical type.

subroutine, public	get_se_param (sep, name, typ, defined, z, zeff, natorb, eheat, beta, sto_exponents, uss, upp, udd, uff, alp, eisol, gss, gsp, gpp, gp2, acoul, nr, de, ass, asp, app, hsp, gsd, gpd, gdd, ppddg, dpddg, ngauss)
	Get info from the semi-empirical type.

subroutine, public	rotmat_create (rotmat)
	Creates rotmat type.

subroutine, public	rotmat_release (rotmat)
	Releases rotmat type.

subroutine, public	setup_se_int_control_type (se_int_control, shortrange, do_ewald_r3, do_ewald_gks, integral_screening, max_multipole, pc_coulomb_int)
	Setup the Semiempirical integral control type.

subroutine, public	se_taper_create (se_taper, integral_screening, do_ewald, taper_cou, range_cou, taper_exc, range_exc, taper_scr, range_scr, taper_lrc, range_lrc)
	Creates the taper type used in SE calculations.

subroutine, public	se_taper_release (se_taper)
	Releases the taper type used in SE calculations.

subroutine, public	write_se_param (sep, subsys_section)
	Writes the semi-empirical type.

Detailed Description

Definition of the semi empirical parameter types.

Author: JGH (14.08.2004)

Function/Subroutine Documentation

◆ semi_empirical_create()

subroutine, public semi_empirical_types::semi_empirical_create ( type(semi_empirical_type), pointer sep )

Allocate semi-empirical type.

Parameters

sep ...

Definition at line 189 of file semi_empirical_types.F.

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◆ semi_empirical_release()

subroutine, public semi_empirical_types::semi_empirical_release ( type(semi_empirical_type), pointer sep )

Deallocate the semi-empirical type.

Parameters

sep ...

Definition at line 209 of file semi_empirical_types.F.

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◆ get_se_param()

subroutine, public semi_empirical_types::get_se_param	(	type(semi_empirical_type), pointer	sep,
		character(len=default_string_length), intent(out), optional	name,
		integer, intent(out), optional	typ,
		logical, intent(out), optional	defined,
		integer, intent(out), optional	z,
		real(kind=dp), intent(out), optional	zeff,
		integer, intent(out), optional	natorb,
		real(kind=dp), optional	eheat,
		real(kind=dp), dimension(:), optional, pointer	beta,
		real(kind=dp), dimension(:), optional, pointer	sto_exponents,
		real(kind=dp), optional	uss,
		real(kind=dp), optional	upp,
		real(kind=dp), optional	udd,
		real(kind=dp), optional	uff,
		real(kind=dp), optional	alp,
		real(kind=dp), optional	eisol,
		real(kind=dp), optional	gss,
		real(kind=dp), optional	gsp,
		real(kind=dp), optional	gpp,
		real(kind=dp), optional	gp2,
		real(kind=dp), optional	acoul,
		integer, intent(out), optional	nr,
		real(kind=dp), optional	de,
		real(kind=dp), optional	ass,
		real(kind=dp), optional	asp,
		real(kind=dp), optional	app,
		real(kind=dp), optional	hsp,
		real(kind=dp), optional	gsd,
		real(kind=dp), optional	gpd,
		real(kind=dp), optional	gdd,
		real(kind=dp), dimension(2), optional	ppddg,
		real(kind=dp), dimension(2), optional	dpddg,
		integer, intent(out), optional	ngauss
	)

Get info from the semi-empirical type.

Parameters

sep	...
name	...
typ	...
defined	...
z	...
zeff	...
natorb	...
eheat	...
beta	...
sto_exponents	...
uss	...
upp	...
udd	...
uff	...
alp	...
eisol	...
gss	...
gsp	...
gpp	...
gp2	...
acoul	...
nr	...
de	...
ass	...
asp	...
app	...
hsp	...
gsd	...
gpd	...
gdd	...
ppddg	...
dpddg	...
ngauss	...

Definition at line 361 of file semi_empirical_types.F.

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◆ rotmat_create()

subroutine, public semi_empirical_types::rotmat_create ( type(rotmat_type), pointer rotmat )

Creates rotmat type.

Parameters

rotmat ...

Definition at line 522 of file semi_empirical_types.F.

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◆ rotmat_release()

subroutine, public semi_empirical_types::rotmat_release ( type(rotmat_type), pointer rotmat )

Releases rotmat type.

Parameters

rotmat ...

Definition at line 534 of file semi_empirical_types.F.

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◆ setup_se_int_control_type()

subroutine, public semi_empirical_types::setup_se_int_control_type	(	type(se_int_control_type)	se_int_control,
		logical, intent(in)	shortrange,
		logical, intent(in)	do_ewald_r3,
		logical, intent(in)	do_ewald_gks,
		integer, intent(in)	integral_screening,
		integer, intent(in)	max_multipole,
		logical, intent(in)	pc_coulomb_int
	)

Setup the Semiempirical integral control type.

Parameters

se_int_control	...
shortrange	...
do_ewald_r3	...
do_ewald_gks	...
integral_screening	...
max_multipole	...
pc_coulomb_int	...

Author: Teodoro Laino [tlaino] - 12.2008

Definition at line 554 of file semi_empirical_types.F.

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◆ se_taper_create()

subroutine, public semi_empirical_types::se_taper_create	(	type(se_taper_type), pointer	se_taper,
		integer, intent(in)	integral_screening,
		logical, intent(in)	do_ewald,
		real(kind=dp), intent(in)	taper_cou,
		real(kind=dp), intent(in)	range_cou,
		real(kind=dp), intent(in)	taper_exc,
		real(kind=dp), intent(in)	range_exc,
		real(kind=dp), intent(in)	taper_scr,
		real(kind=dp), intent(in)	range_scr,
		real(kind=dp), intent(in)	taper_lrc,
		real(kind=dp), intent(in)	range_lrc
	)

Creates the taper type used in SE calculations.

Parameters

se_taper	...
integral_screening	...
do_ewald	...
taper_cou	...
range_cou	...
taper_exc	...
range_exc	...
taper_scr	...
range_scr	...
taper_lrc	...
range_lrc	...

Author: Teodoro Laino [tlaino] - 03.2009

Definition at line 597 of file semi_empirical_types.F.

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◆ se_taper_release()

subroutine, public semi_empirical_types::se_taper_release ( type(se_taper_type), pointer se_taper )

Releases the taper type used in SE calculations.

Parameters

se_taper ...

Author: Teodoro Laino [tlaino] - 03.2009

Definition at line 630 of file semi_empirical_types.F.

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◆ write_se_param()

subroutine, public semi_empirical_types::write_se_param	(	type(semi_empirical_type), pointer	sep,
		type(section_vals_type), pointer	subsys_section
	)

Writes the semi-empirical type.

Parameters

sep	...
subsys_section	...

History: 04.2008 Teodoro Laino [tlaino] - University of Zurich: rewriting with support for the whole set of parameters

Definition at line 651 of file semi_empirical_types.F.

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Data Types

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ semi_empirical_create()

◆ semi_empirical_release()

◆ get_se_param()

◆ rotmat_create()

◆ rotmat_release()

◆ setup_se_int_control_type()

◆ se_taper_create()

◆ se_taper_release()

◆ write_se_param()