semi_empirical_int_ana Module Reference

Analytical derivatives of Integrals for semi-empirical methods. More...

Functions/Subroutines
recursive subroutine, public	rotnuc_ana (sepi, sepj, rijv, itype, e1b, e2a, de1b, de2a, se_int_control, se_taper)
	Computes analytical gradients for semiempirical integrals.
recursive subroutine, public	corecore_ana (sepi, sepj, rijv, itype, enuc, denuc, se_int_control, se_taper)
	Computes analytical gradients for semiempirical core-core interaction.
recursive subroutine, public	corecore_el_ana (sepi, sepj, rijv, itype, enuc, denuc, se_int_control, se_taper)
	Computes analytical gradients for semiempirical core-core electrostatic interaction only.
recursive subroutine, public	rotint_ana (sepi, sepj, rijv, w, dw, se_int_control, se_taper)
	calculates the derivative of the two-particle interactions

Detailed Description

Analytical derivatives of Integrals for semi-empirical methods.

Author

Teodoro Laino - Zurich University 04.2007 [tlaino]

History

23.11.2007 jhu short range version of integrals Teodoro Laino (04.2008) [tlaino] - University of Zurich : new driver for computing integrals Teodoro Laino (05.2008) [tlaino] - University of Zurich : analytical derivatives for d-orbitals

Function/Subroutine Documentation

rotnuc_ana()

recursive subroutine, public semi_empirical_int_ana::rotnuc_ana	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rijv,
		integer, intent(in)	itype,
		real(dp), dimension(45), intent(out), optional	e1b,
		real(dp), dimension(45), intent(out), optional	e2a,
		real(dp), dimension(3, 45), intent(out), optional	de1b,
		real(dp), dimension(3, 45), intent(out), optional	de2a,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

Computes analytical gradients for semiempirical integrals.

Parameters

sepi	Atomic parameters of first atom
sepj	Atomic parameters of second atom
rijv	Coordinate vector i -> j
itype	...
e1b	Array of electron-nuclear attraction integrals, Electron on atom ni attracting nucleus of nj.
e2a	Array of electron-nuclear attraction integrals, Electron on atom nj attracting nucleus of ni.
de1b	derivative of e1b term
de2a	derivative of e2a term
se_int_control	input parameters that control the calculation of SE integrals (shortrange, R3 residual, screening type)
se_taper	...

History

04.2007 created [tlaino] Teodoro Laino (04.2008) [tlaino] - University of Zurich : new driver for computing integrals Teodoro Laino [tlaino] - University of Zurich 04.2008 : removed the core-core part

Author

Teodoro Laino [tlaino] - Zurich University

Note

Analytical version of the MOPAC rotnuc routine

Definition at line 283 of file semi_empirical_int_ana.F.

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corecore_ana()

recursive subroutine, public semi_empirical_int_ana::corecore_ana	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rijv,
		integer, intent(in)	itype,
		real(dp), intent(out), optional	enuc,
		real(dp), dimension(3), intent(out), optional	denuc,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

Computes analytical gradients for semiempirical core-core interaction.

Parameters

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

History

04.2007 created [tlaino] Teodoro Laino (04.2008) [tlaino] - University of Zurich : new driver for computing integrals Teodoro Laino [tlaino] - University of Zurich 04.2008 : removed the core-core part

Author

Teodoro Laino [tlaino] - Zurich University

Note

Analytical version of the MOPAC rotnuc routine

Definition at line 541 of file semi_empirical_int_ana.F.

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corecore_el_ana()

recursive subroutine, public semi_empirical_int_ana::corecore_el_ana	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rijv,
		integer, intent(in)	itype,
		real(dp), intent(out), optional	enuc,
		real(dp), dimension(3), intent(out), optional	denuc,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

Computes analytical gradients for semiempirical core-core electrostatic interaction only.

Parameters

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

History

04.2007 created [tlaino] Teodoro Laino (04.2008) [tlaino] - University of Zurich : new driver for computing integrals Teodoro Laino [tlaino] - University of Zurich 04.2008 : removed the core-core part

Author

Teodoro Laino [tlaino] - Zurich University

Note

Analytical version of the MOPAC rotnuc routine

Definition at line 849 of file semi_empirical_int_ana.F.

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rotint_ana()

recursive subroutine, public semi_empirical_int_ana::rotint_ana	(	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), optional	w,
		real(dp), dimension(3, 2025), intent(out), optional	dw,
		type(se_int_control_type), intent(in)	se_int_control,
		type(se_taper_type), pointer	se_taper
	)

calculates the derivative of the two-particle interactions

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.
dw	...
se_int_control	...
se_taper	...

History

04.2007 created [tlaino] Teodoro Laino (04.2008) [tlaino] - University of Zurich : new driver for computing integrals

Author

Teodoro Laino - Zurich University

Note

Analytical version - Analytical evaluation of gradients Teodoro Laino - Zurich University 04.2007 routine adapted from mopac7 (repp) vector version written by Ernest R. Davidson, Indiana University

Definition at line 1422 of file semi_empirical_int_ana.F.

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