semi_empirical_int_gks Module Reference

Integral GKS scheme: The order of the integrals in makeCoul reflects the standard order by MOPAC. More...

Functions/Subroutines
subroutine, public	rotnuc_gks (sepi, sepj, rij, e1b, e2a, se_int_control)
	Computes the electron-nuclei integrals.
subroutine, public	rotint_gks (sepi, sepj, rij, w, se_int_control)
	Computes the electron-electron integrals.
subroutine, public	drotnuc_gks (sepi, sepj, rij, de1b, de2a, se_int_control)
	Computes the derivatives of the electron-nuclei integrals.
subroutine, public	drotint_gks (sepi, sepj, rij, dw, se_int_control)
	Computes the derivatives of the electron-electron integrals.
subroutine, public	corecore_gks (sepi, sepj, rijv, enuc, denuc, se_int_control)
	Computes nuclei-nuclei interactions.

Detailed Description

Integral GKS scheme: The order of the integrals in makeCoul reflects the standard order by MOPAC.

History

Teodoro Laino [tlaino] - 04.2009 : Adapted size arrays to d-orbitals and get rid of the alternative ordering. Using the CP2K one. Teodoro Laino [tlaino] - 04.2009 : Skip nullification (speed-up) Teodoro Laino [tlaino] - 04.2009 : Speed-up due to fortran arrays order optimization and collection of common pieces of code

Function/Subroutine Documentation

rotnuc_gks()

subroutine, public semi_empirical_int_gks::rotnuc_gks	(	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,
		type(se_int_control_type), intent(in)	se_int_control
	)

Computes the electron-nuclei integrals.

Parameters

sepi	...
sepj	...
rij	...
e1b	...
e2a	...
se_int_control	...

Definition at line 58 of file semi_empirical_int_gks.F.

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rotint_gks()

subroutine, public semi_empirical_int_gks::rotint_gks	(	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), optional	w,
		type(se_int_control_type), intent(in)	se_int_control
	)

Computes the electron-electron integrals.

Parameters

sepi	...
sepj	...
rij	...
w	...
se_int_control	...

Definition at line 106 of file semi_empirical_int_gks.F.

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drotnuc_gks()

subroutine, public semi_empirical_int_gks::drotnuc_gks	(	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,
		type(se_int_control_type), intent(in)	se_int_control
	)

Computes the derivatives of the electron-nuclei integrals.

Parameters

sepi	...
sepj	...
rij	...
de1b	...
de2a	...
se_int_control	...

Definition at line 155 of file semi_empirical_int_gks.F.

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drotint_gks()

subroutine, public semi_empirical_int_gks::drotint_gks	(	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,
		type(se_int_control_type), intent(in)	se_int_control
	)

Computes the derivatives of the electron-electron integrals.

Parameters

sepi	...
sepj	...
rij	...
dw	...
se_int_control	...

Definition at line 203 of file semi_empirical_int_gks.F.

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corecore_gks()

subroutine, public semi_empirical_int_gks::corecore_gks	(	type(semi_empirical_type), pointer	sepi,
		type(semi_empirical_type), pointer	sepj,
		real(dp), dimension(3), intent(in)	rijv,
		real(dp), intent(out), optional	enuc,
		real(dp), dimension(3), intent(out), optional	denuc,
		type(se_int_control_type), intent(in)	se_int_control
	)

Computes nuclei-nuclei interactions.

Parameters

sepi	...
sepj	...
rijv	...
enuc	...
denuc	...
se_int_control	...

Definition at line 477 of file semi_empirical_int_gks.F.

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