Integrals for semi-empiric methods. More...

Functions/Subroutines
subroutine, public	rotint_num (sepi, sepj, rijv, w, se_int_control, se_taper)
	Computes the two particle interactions in the lab frame. More...

subroutine, public	terep_num (sepi, sepj, rij, rep, se_taper, se_int_control)
	Calculates the derivative pf two-electron repulsion integrals and the nuclear attraction integrals w.r.t. \|r\|. More...

subroutine, public	terep_sp_num (sepi, sepj, rij, rep, se_int_control, se_int_screen, ft)
	Calculates the two-electron repulsion integrals - sp shell only. More...

subroutine, public	terep_d_num (sepi, sepj, rij, rep, se_int_control, se_int_screen, ft)
	Calculates the two-electron repulsion integrals - d shell only. More...

subroutine, public	rotnuc_num (sepi, sepj, rijv, e1b, e2a, itype, se_int_control, se_taper)
	Computes the two-particle interactions. More...

subroutine, public	corecore_num (sepi, sepj, rijv, enuc, itype, se_int_control, se_taper)
	Computes the core-core interactions. More...

subroutine, public	corecore_el_num (sepi, sepj, rijv, enuc, itype, se_int_control, se_taper)
	Computes the electrostatic core-core interactions only. More...

subroutine, public	ssss_nucint_num (sepi, sepj, rij, ssss, itype, se_taper, se_int_control)
	Calculates the SSSS integrals (main driver) More...

subroutine, public	core_nucint_num (sepi, sepj, rij, core, itype, se_taper, se_int_control)
	Calculates the nuclear attraction integrals CORE (main driver) More...

subroutine, public	nucint_sp_num (sepi, sepj, rij, ssss, core, itype, se_int_control, se_int_screen)
	... More...

subroutine, public	nucint_d_num (sepi, sepj, rij, core, itype, se_int_control, se_int_screen)
	Calculates the nuclear attraction integrals involving d orbitals. More...

subroutine, public	drotint_num (sepi, sepj, r, dw, delta, se_int_control, se_taper)
	Numerical Derivatives for rotint. More...

subroutine, public	drotnuc_num (sepi, sepj, r, de1b, de2a, itype, delta, se_int_control, se_taper)
	Numerical Derivatives for rotnuc. More...

subroutine, public	dcorecore_num (sepi, sepj, r, denuc, itype, delta, se_int_control, se_taper)
	Numerical Derivatives for corecore. More...

subroutine, public	dcorecore_el_num (sepi, sepj, r, denuc, itype, delta, se_int_control, se_taper)
	Numerical Derivatives for corecore. More...

Detailed Description

Integrals for semi-empiric methods.

History: JGH (27.10.2004) : separate routine for nuclear attraction integrals JGH (13.03.2006) : tapering function Teodoro Laino (03.2008) [tlaino] - University of Zurich : new driver for computing integrals

Author: JGH (11.10.2004)

Function/Subroutine Documentation

◆ rotint_num()

subroutine, public semi_empirical_int_num::rotint_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rijv,
		real(dp), dimension(2025), intent(out)	w,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

Computes the two particle interactions in the lab frame.

Parameters

sepi	Atomic parameters of first atom
sepj	Atomic parameters of second atom
rijv	Coordinate vector i -> j
w	Array of two-electron repulsion integrals.
se_int_control	input parameters that control the calculation of SE integrals (shortrange, R3 residual, screening type)
se_taper	...

Note: routine adapted from mopac7 (rotate) written by Ernest R. Davidson, Indiana University. Teodoro Laino [tlaino] - University of Zurich 04.2008 : major rewriting

Definition at line 76 of file semi_empirical_int_num.F.

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◆ terep_num()

subroutine, public semi_empirical_int_num::terep_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), intent(in)	rij,
		real(dp), dimension(491), intent(out)	rep,
		type(se_taper_type), pointer	se_taper,
		type(se_int_control_type), intent(in)	se_int_control
	)

Calculates the derivative pf two-electron repulsion integrals and the nuclear attraction integrals w.r.t. |r|.

Parameters

sepi	parameters of atom i
sepj	parameters of atom j
rij	interatomic distance
rep	array of two-electron repulsion integrals
se_taper	...
se_int_control	input parameters that control the calculation of SE integrals (shortrange, R3 residual, screening type)

History: 03.2008 created [tlaino]

Author: Teodoro Laino [tlaino] - Zurich University

Definition at line 225 of file semi_empirical_int_num.F.

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◆ terep_sp_num()

subroutine, public semi_empirical_int_num::terep_sp_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), intent(in)	rij,
		real(dp), dimension(491), intent(out)	rep,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_int_screen_type), intent(in)	se_int_screen,
		real(dp), intent(in)	ft
	)

Calculates the two-electron repulsion integrals - sp shell only.

Parameters

sepi	parameters of atom i
sepj	parameters of atom j
rij	...
rep	array of two-electron repulsion integrals
se_int_control	input parameters that control the calculation of SE integrals (shortrange, R3 residual, screening type)
se_int_screen	contains information for computing the screened integrals KDSO-D
ft	...

History: Teodoro Laino (04.2008) [tlaino] - University of Zurich : new driver for computing integrals

Definition at line 267 of file semi_empirical_int_num.F.

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◆ terep_d_num()

subroutine, public semi_empirical_int_num::terep_d_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), intent(in)	rij,
		real(dp), dimension(491), intent(inout)	rep,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_int_screen_type), intent(in)	se_int_screen,
		real(dp), intent(in)	ft
	)

Calculates the two-electron repulsion integrals - d shell only.

Parameters

sepi	...
sepj	...
rij	interatomic distance
rep	array of two-electron repulsion integrals
se_int_control	input parameters that control the calculation of SE integrals (shortrange, R3 residual, screening type)
se_int_screen	contains information for computing the screened integrals KDSO-D
ft	...

History: Teodoro Laino (04.2008) [tlaino] - University of Zurich : new driver for computing integrals

Definition at line 328 of file semi_empirical_int_num.F.

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◆ rotnuc_num()

subroutine, public semi_empirical_int_num::rotnuc_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rijv,
		real(dp), dimension(45), intent(out), optional	e1b,
		real(dp), dimension(45), intent(out), optional	e2a,
		integer, intent(in)	itype,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

Computes the two-particle interactions.

Parameters

sepi	Atomic parameters of first atom
sepj	Atomic parameters of second atom
rijv	Coordinate vector i -> j
e1b	Array of electron-nuclear attraction integrals, e1b = Electron on atom ni attracting nucleus of nj.
e2a	Array of electron-nuclear attraction integrals, e2a = Electron on atom nj attracting nucleus of ni.
itype	...
se_int_control	...
se_taper	...

Note: routine adapted from mopac7 (rotate) written by Ernest R. Davidson, Indiana University. Teodoro Laino [tlaino] - University of Zurich 04.2008 : major rewriting Teodoro Laino [tlaino] - University of Zurich 04.2008 : removed the core-core part

Definition at line 393 of file semi_empirical_int_num.F.

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◆ corecore_num()

subroutine, public semi_empirical_int_num::corecore_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rijv,
		real(dp), intent(out)	enuc,
		integer, intent(in)	itype,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

Computes the core-core interactions.

Parameters

sepi	Atomic parameters of first atom
sepj	Atomic parameters of second atom
rijv	Coordinate vector i -> j
enuc	nuclear-nuclear repulsion term.
itype	...
se_int_control	input parameters that control the calculation of SE integrals (shortrange, R3 residual, screening type)
se_taper	...

Note: routine adapted from mopac7 (rotate) written by Ernest R. Davidson, Indiana University. Teodoro Laino [tlaino] - University of Zurich 04.2008 : major rewriting Teodoro Laino [tlaino] - University of Zurich 04.2008 : splitted from rotnuc

Definition at line 499 of file semi_empirical_int_num.F.

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◆ corecore_el_num()

subroutine, public semi_empirical_int_num::corecore_el_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rijv,
		real(dp), intent(out)	enuc,
		integer, intent(in)	itype,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

Computes the electrostatic core-core interactions only.

Parameters

sepi	Atomic parameters of first atom
sepj	Atomic parameters of second atom
rijv	Coordinate vector i -> j
enuc	nuclear-nuclear repulsion term.
itype	...
se_int_control	input parameters that control the calculation of SE integrals (shortrange, R3 residual, screening type)
se_taper	...

Author: Teodoro Laino [tlaino] - 05.2009

Definition at line 673 of file semi_empirical_int_num.F.

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◆ ssss_nucint_num()

subroutine, public semi_empirical_int_num::ssss_nucint_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), intent(in)	rij,
		real(dp), intent(out)	ssss,
		integer, intent(in)	itype,
		type(se_taper_type), pointer	se_taper,
		type(se_int_control_type), intent(in)	se_int_control
	)

Calculates the SSSS integrals (main driver)

Parameters

sepi	parameters of atom i
sepj	parameters of atom j
rij	interatomic distance
ssss	derivative of (ssss) integral derivatives are intended w.r.t. rij
itype	type of semi_empirical model extension to the original routine to compute qm/mm integrals
se_taper	...
se_int_control	input parameters that control the calculation of SE integrals (shortrange, R3 residual, screening type)

History: 03.2008 created [tlaino]

Author: Teodoro Laino - Zurich University

Definition at line 722 of file semi_empirical_int_num.F.

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◆ core_nucint_num()

subroutine, public semi_empirical_int_num::core_nucint_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), intent(in)	rij,
		real(dp), dimension(10, 2), intent(out)	core,
		integer, intent(in)	itype,
		type(se_taper_type), pointer	se_taper,
		type(se_int_control_type), intent(in)	se_int_control
	)

Calculates the nuclear attraction integrals CORE (main driver)

Parameters

sepi	parameters of atom i
sepj	parameters of atom j
rij	interatomic distance
core	derivative of 4 X 2 array of electron-core attraction integrals derivatives are intended w.r.t. rij
itype	type of semi_empirical model extension to the original routine to compute qm/mm integrals
se_taper	...
se_int_control	input parameters that control the calculation of SE integrals (shortrange, R3 residual, screening type)

History: 03.2008 created [tlaino]

Author: Teodoro Laino - Zurich University

Definition at line 773 of file semi_empirical_int_num.F.

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◆ nucint_sp_num()

subroutine, public semi_empirical_int_num::nucint_sp_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), intent(in)	rij,
		real(dp), intent(inout), optional	ssss,
		real(dp), dimension(10, 2), intent(inout), optional	core,
		integer, intent(in)	itype,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_int_screen_type), intent(in)	se_int_screen
	)

...

Parameters

sepi	...
sepj	...
rij	...
ssss	...
core	...
itype	...
se_int_control	...
se_int_screen	...

History: Teodoro Laino (04.2008) [tlaino] - University of Zurich : new driver for computing integrals Teodoro Laino (04.2008) [tlaino] - Totally rewritten: nothing to do with the old version

Definition at line 837 of file semi_empirical_int_num.F.

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◆ nucint_d_num()

subroutine, public semi_empirical_int_num::nucint_d_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), intent(in)	rij,
		real(dp), dimension(10, 2), intent(inout)	core,
		integer, intent(in)	itype,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_int_screen_type), intent(in)	se_int_screen
	)

Calculates the nuclear attraction integrals involving d orbitals.

Parameters

sepi	parameters of atom i
sepj	parameters of atom j
rij	interatomic distance
core	4 X 2 array of electron-core attraction integrals The storage of the nuclear attraction integrals core(kl/ij) iS (SS/)=1, (SP/)=2, (PP/)=3, (P+P+/)=4, (SD/)=5, (DP/)=6, (DD/)=7, (D+P+)=8, (D+D+/)=9, (D#D#)=10 where ij=1 if the orbitals centred on atom i, =2 if on atom j.
itype	type of semi_empirical model extension to the original routine to compute qm/mm integrals
se_int_control	input parameters that control the calculation of SE integrals (shortrange, R3 residual, screening type)
se_int_screen	contains information for computing the screened integrals KDSO-D

Author: Teodoro Laino (03.2008) [tlaino] - University of Zurich

Definition at line 918 of file semi_empirical_int_num.F.

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◆ drotint_num()

subroutine, public semi_empirical_int_num::drotint_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	r,
		real(dp), dimension(3, 2025), intent(out)	dw,
		real(dp), intent(in)	delta,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

Numerical Derivatives for rotint.

Parameters

sepi	...
sepj	...
r	...
dw	...
delta	...
se_int_control	...
se_taper	...

Definition at line 987 of file semi_empirical_int_num.F.

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◆ drotnuc_num()

subroutine, public semi_empirical_int_num::drotnuc_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	r,
		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,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

Numerical Derivatives for rotnuc.

Parameters

sepi	...
sepj	...
r	...
de1b	...
de2a	...
itype	...
delta	...
se_int_control	...
se_taper	...

Definition at line 1027 of file semi_empirical_int_num.F.

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◆ dcorecore_num()

subroutine, public semi_empirical_int_num::dcorecore_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	r,
		real(dp), dimension(3), intent(out)	denuc,
		integer, intent(in)	itype,
		real(dp), intent(in)	delta,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

Numerical Derivatives for corecore.

Parameters

sepi	...
sepj	...
r	...
denuc	...
itype	...
delta	...
se_int_control	...
se_taper	...

Definition at line 1076 of file semi_empirical_int_num.F.

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◆ dcorecore_el_num()

subroutine, public semi_empirical_int_num::dcorecore_el_num	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	r,
		real(dp), dimension(3), intent(out)	denuc,
		integer, intent(in)	itype,
		real(dp), intent(in)	delta,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

Numerical Derivatives for corecore.

Parameters

sepi	...
sepj	...
r	...
denuc	...
itype	...
delta	...
se_int_control	...
se_taper	...

Definition at line 1111 of file semi_empirical_int_num.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ rotint_num()

◆ terep_num()

◆ terep_sp_num()

◆ terep_d_num()

◆ rotnuc_num()

◆ corecore_num()

◆ corecore_el_num()

◆ ssss_nucint_num()

◆ core_nucint_num()

◆ nucint_sp_num()

◆ nucint_d_num()

◆ drotint_num()

◆ drotnuc_num()

◆ dcorecore_num()

◆ dcorecore_el_num()