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

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

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

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. More...

subroutine, public	rotmat_create (rotmat)
	Creates rotmat type. More...

subroutine, public	rotmat_release (rotmat)
	Releases rotmat type. More...

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. More...

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. More...

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

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

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 188 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 208 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 360 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 521 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 533 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 553 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 596 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 629 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 650 of file semi_empirical_types.F.

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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()