Set of wrappers for semi-empirical analytical/numerical Integrals routines. More...

Functions/Subroutines
subroutine, public	rotint (sepi, sepj, rij, w, anag, se_int_control, se_taper, store_int_env)
	wrapper for numerical/analytical 2 center 2 electrons integrals routines with possibility of incore storage/compression

subroutine, public	rotnuc (sepi, sepj, rij, e1b, e2a, itype, anag, se_int_control, se_taper, store_int_env)
	wrapper for numerical/analytical 1 center 1 electron integrals

subroutine, public	corecore (sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper)
	wrapper for numerical/analytical routines core-core integrals, since are evaluated only once do not need to be stored.

subroutine, public	corecore_el (sepi, sepj, rij, enuc, itype, anag, se_int_control, se_taper)
	wrapper for numerical/analytical routines core-core electrostatic (only) integrals

subroutine, public	drotint (sepi, sepj, rij, dw, delta, anag, se_int_control, se_taper)
	wrapper for numerical/analytical routines

subroutine, public	drotnuc (sepi, sepj, rij, de1b, de2a, itype, delta, anag, se_int_control, se_taper)
	wrapper for numerical/analytical routines

subroutine, public	dcorecore (sepi, sepj, rij, denuc, itype, delta, anag, se_int_control, se_taper)
	wrapper for numerical/analytical routines

subroutine, public	dcorecore_el (sepi, sepj, rij, denuc, itype, delta, anag, se_int_control, se_taper)
	wrapper for numerical/analytical routines core-core electrostatic (only) integrals derivatives

Detailed Description

Set of wrappers for semi-empirical analytical/numerical Integrals routines.

Author: Teodoro Laino [tlaino] - University of Zurich

Date: 04.2008

History: 05.2008 Teodoro Laino [tlaino] - University of Zurich - In core integrals

Function/Subroutine Documentation

◆ rotint()

subroutine, public semi_empirical_integrals::rotint	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rij,
		real(dp), dimension(2025), intent(out)	w,
		logical	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		type(semi_empirical_si_type), pointer	store_int_env
	)

wrapper for numerical/analytical 2 center 2 electrons integrals routines with possibility of incore storage/compression

Parameters

sepi	...
sepj	...
rij	...
w	...
anag	...
se_int_control	...
se_taper	...
store_int_env	...

Date: 05.2008

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 71 of file semi_empirical_integrals.F.

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◆ rotnuc()

subroutine, public semi_empirical_integrals::rotnuc	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rij,
		real(dp), dimension(45), intent(out), optional	e1b,
		real(dp), dimension(45), intent(out), optional	e2a,
		integer, intent(in)	itype,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper,
		type(semi_empirical_si_type), optional, pointer	store_int_env
	)

wrapper for numerical/analytical 1 center 1 electron integrals

Parameters

sepi	...
sepj	...
rij	...
e1b	...
e2a	...
itype	...
anag	...
se_int_control	...
se_taper	...
store_int_env	...

Date: 05.2008

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 221 of file semi_empirical_integrals.F.

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◆ corecore()

subroutine, public semi_empirical_integrals::corecore	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rij,
		real(dp), intent(out)	enuc,
		integer, intent(in)	itype,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

wrapper for numerical/analytical routines core-core integrals, since are evaluated only once do not need to be stored.

Parameters

sepi	...
sepj	...
rij	...
enuc	...
itype	...
anag	...
se_int_control	...
se_taper	...

Date: 04.2008

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 397 of file semi_empirical_integrals.F.

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◆ corecore_el()

subroutine, public semi_empirical_integrals::corecore_el	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rij,
		real(dp), intent(out)	enuc,
		integer, intent(in)	itype,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

wrapper for numerical/analytical routines core-core electrostatic (only) integrals

Parameters

sepi	...
sepj	...
rij	...
enuc	...
itype	...
anag	...
se_int_control	...
se_taper	...

Date: 05.2009

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 436 of file semi_empirical_integrals.F.

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◆ drotint()

subroutine, public semi_empirical_integrals::drotint	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rij,
		real(dp), dimension(3, 2025), intent(out)	dw,
		real(dp), intent(in)	delta,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

wrapper for numerical/analytical routines

Parameters

sepi	...
sepj	...
rij	...
dw	...
delta	...
anag	...
se_int_control	...
se_taper	...

Date: 04.2008

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 469 of file semi_empirical_integrals.F.

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◆ drotnuc()

subroutine, public semi_empirical_integrals::drotnuc	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rij,
		real(dp), dimension(3, 45), intent(out), optional	de1b,
		real(dp), dimension(3, 45), intent(out), optional	de2a,
		integer, intent(in)	itype,
		real(dp), intent(in)	delta,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

wrapper for numerical/analytical routines

Parameters

sepi	...
sepj	...
rij	...
de1b	...
de2a	...
itype	...
delta	...
anag	...
se_int_control	...
se_taper	...

Date: 04.2008

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 506 of file semi_empirical_integrals.F.

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◆ dcorecore()

subroutine, public semi_empirical_integrals::dcorecore	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rij,
		real(dp), dimension(3), intent(out)	denuc,
		integer, intent(in)	itype,
		real(dp), intent(in)	delta,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

wrapper for numerical/analytical routines

Parameters

sepi	...
sepj	...
rij	...
denuc	...
itype	...
delta	...
anag	...
se_int_control	...
se_taper	...

Date: 04.2008

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 547 of file semi_empirical_integrals.F.

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◆ dcorecore_el()

subroutine, public semi_empirical_integrals::dcorecore_el	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rij,
		real(dp), dimension(3), intent(out)	denuc,
		integer, intent(in)	itype,
		real(dp), intent(in)	delta,
		logical, intent(in)	anag,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

wrapper for numerical/analytical routines core-core electrostatic (only) integrals derivatives

Parameters

sepi	...
sepj	...
rij	...
denuc	...
itype	...
delta	...
anag	...
se_int_control	...
se_taper	...

Date: 05.2009

Author: Teodoro Laino [tlaino] - University of Zurich

Definition at line 588 of file semi_empirical_integrals.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ rotint()

◆ rotnuc()

◆ corecore()

◆ corecore_el()

◆ drotint()

◆ drotnuc()

◆ dcorecore()

◆ dcorecore_el()