tblite_integral_overlap Module Reference

Implementation of overlap integrals. More...

Data Types
interface	get_overlap

Functions/Subroutines
pure subroutine, public	overlap_cgto (cgtoj, cgtoi, r2, vec, intcut, overlap)
pure subroutine, public	overlap_cgto_diat (cgtoj, cgtoi, r2, vec, intcut, ksig, kpi, kdel, overlap, overlap_diat)
pure subroutine, public	overlap_grad_cgto (cgtoj, cgtoi, r2, vec, intcut, overlap, doverlap)
pure subroutine, public	overlap_grad_cgto_diat (cgtoj, cgtoi, r2, vec, intcut, ksig, kpi, kdel, overlap, doverlap, overlap_diat, doverlap_diat)

Variables
integer, parameter, public	maxl = 6
integer, dimension(0:maxl), parameter, public	msao = [1, 3, 5, 7, 9, 11, 13]
integer, dimension(0:maxl), parameter, public	smap = [0, 1, 4, 9, 16, 25, 36]

Detailed Description

Implementation of overlap integrals.

Function/Subroutine Documentation

overlap_cgto()

pure subroutine, public tblite_integral_overlap::overlap_cgto	(	type(cgto_type), intent(in)	cgtoj,
		type(cgto_type), intent(in)	cgtoi,
		real(wp), intent(in)	r2,
		real(wp), dimension(3), intent(in)	vec,
		real(wp), intent(in)	intcut,
		real(wp), dimension(msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	overlap )

Parameters

[in]	cgtoi	Description of contracted Gaussian function on center i
[in]	cgtoj	Description of contracted Gaussian function on center j
[in]	r2	Square distance between center i and j
[in]	vec	Distance vector between center i and j, ri - rj
[in]	intcut	Maximum value of integral prefactor to consider
[out]	overlap	Overlap integrals for the given pair i and j

overlap_cgto_diat()

pure subroutine, public tblite_integral_overlap::overlap_cgto_diat	(	type(cgto_type), intent(in)	cgtoj,
		type(cgto_type), intent(in)	cgtoi,
		real(wp), intent(in)	r2,
		real(wp), dimension(3), intent(in)	vec,
		real(wp), intent(in)	intcut,
		real(wp), intent(in)	ksig,
		real(wp), intent(in)	kpi,
		real(wp), intent(in)	kdel,
		real(wp), dimension(msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	overlap,
		real(wp), dimension(msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	overlap_diat )

Parameters

[in]	cgtoi	Description of contracted Gaussian function on center i
[in]	cgtoj	Description of contracted Gaussian function on center j
[in]	r2	Square distance between center i and j
[in]	vec	Distance vector between center i and j, ri - rj
[in]	ksig	Scaling factors for the diatomic frame for the three differnt bonding motifs
[in]	kpi	Scaling factors for the diatomic frame for the three differnt bonding motifs
[in]	kdel	Scaling factors for the diatomic frame for the three differnt bonding motifs
[in]	intcut	Maximum value of integral prefactor to consider
[out]	overlap	Overlap integrals (unscaled and diatomic frame-scaled) for the given pair i and j
[out]	overlap_diat	Overlap integrals (unscaled and diatomic frame-scaled) for the given pair i and j

Block overlap matrix as a technical intermediate for the diatomic frame

overlap_grad_cgto()

pure subroutine, public tblite_integral_overlap::overlap_grad_cgto	(	type(cgto_type), intent(in)	cgtoj,
		type(cgto_type), intent(in)	cgtoi,
		real(wp), intent(in)	r2,
		real(wp), dimension(3), intent(in)	vec,
		real(wp), intent(in)	intcut,
		real(wp), dimension(msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	overlap,
		real(wp), dimension(3, msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	doverlap )

Parameters

[in]	cgtoj	Description of contracted Gaussian function on center j
[in]	cgtoi	Description of contracted Gaussian function on center i
[in]	r2	Square distance between center i and j
[in]	vec	Distance vector between center i and j, ri - rj
[in]	intcut	Maximum value of integral prefactor to consider
[out]	overlap	Overlap integrals for the given pair i and j
[out]	doverlap	Overlap integral gradient for the given pair i and j

overlap_grad_cgto_diat()

pure subroutine, public tblite_integral_overlap::overlap_grad_cgto_diat	(	type(cgto_type), intent(in)	cgtoj,
		type(cgto_type), intent(in)	cgtoi,
		real(wp), intent(in)	r2,
		real(wp), dimension(3), intent(in)	vec,
		real(wp), intent(in)	intcut,
		real(wp), intent(in)	ksig,
		real(wp), intent(in)	kpi,
		real(wp), intent(in)	kdel,
		real(wp), dimension(msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	overlap,
		real(wp), dimension(3, msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	doverlap,
		real(wp), dimension(msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	overlap_diat,
		real(wp), dimension(3, msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	doverlap_diat )

Parameters

[in]	cgtoj	Description of contracted Gaussian function on center j
[in]	cgtoi	Description of contracted Gaussian function on center i
[in]	r2	Square distance between center i and j
[in]	vec	Distance vector between center i and j, ri - rj
[in]	ksig	Scaling factors for the diatomic frame for the three differnt bonding motifs
[in]	kpi	Scaling factors for the diatomic frame for the three differnt bonding motifs
[in]	kdel	Scaling factors for the diatomic frame for the three differnt bonding motifs
[in]	intcut	Maximum value of integral prefactor to consider
[out]	overlap	Overlap integrals for the given pair i and j
[out]	doverlap	Overlap integral gradient for the given pair i and j
[out]	overlap_diat	Diatomic-frame-scaled overlap integrals for the given pair i and j
[out]	doverlap_diat	Diatomic-frame-scaled overlap integral gradient for the given pair i and j

Block overlap matrix as a technical intermediate for the diatomic frame The derivative is for each dimension (x,y,z) separate