tblite_integral_native_integrals Module Reference

Implementation of native overlap, dipole, and quadrupole integrals. More...

Data Types
interface	get_overlap
interface	get_dipole_integrals
interface	get_multipole_integrals

Functions/Subroutines
pure subroutine, public	overlap_cgto (cgtoj, cgtoi, r2, vec, intcut, overlap)
pure subroutine, public	overlap_grad_cgto (cgtoj, cgtoi, r2, vec, intcut, overlap, doverlap)
pure subroutine, public	dipole_grad_cgto (cgtoj, cgtoi, r2, vec, intcut, overlap, dpint, doverlap, ddpint)
pure subroutine, public	dipole_cgto (cgtoj, cgtoi, r2, vec, intcut, overlap, dpint)
pure subroutine, public	multipole_cgto (cgtoj, cgtoi, r2, vec, intcut, overlap, dpint, qpint)
pure subroutine, public	multipole_grad_cgto (cgtoj, cgtoi, r2, vec, intcut, overlap, dpint, qpint, doverlap, ddpintj, dqpintj, ddpinti, dqpinti)

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]
integer, dimension(0:maxl), parameter, public	sdim = [1, 4, 9, 16, 25, 36, 49]

Detailed Description

Implementation of native overlap, dipole, and quadrupole integrals.

Function/Subroutine Documentation

dipole_cgto()

pure subroutine, public tblite_integral_native_integrals::dipole_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)	dpint )

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]	dpint	Dipole moment integrals for the given pair i and j

dipole_grad_cgto()

pure subroutine, public tblite_integral_native_integrals::dipole_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)	dpint,
		real(wp), dimension(3, msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	doverlap,
		real(wp), dimension(3, 3, msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	ddpint )

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]	dpint	Dipole moment integrals for the given pair i and j
[out]	doverlap	Overlap integral gradient for the given pair i and j
[out]	ddpint	Dipole moment integral gradient for the given pair i and j

multipole_cgto()

pure subroutine, public tblite_integral_native_integrals::multipole_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)	dpint,
		real(wp), dimension(6, msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	qpint )

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]	dpint	Dipole moment integrals for the given pair i and j
[out]	qpint	Quadrupole moment integrals for the given pair i and j

multipole_grad_cgto()

pure subroutine, public tblite_integral_native_integrals::multipole_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)	dpint,
		real(wp), dimension(6, msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	qpint,
		real(wp), dimension(3, msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	doverlap,
		real(wp), dimension(3, 3, msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	ddpintj,
		real(wp), dimension(3, 6, msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	dqpintj,
		real(wp), dimension(3, 3, msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	ddpinti,
		real(wp), dimension(3, 6, msao(cgtoj%ang), msao(cgtoi%ang)), intent(out)	dqpinti )

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]	dpint	Dipole moment integrals for the given pair i and j
[out]	qpint	Quadrupole moment integrals for the given pair i and j
[out]	doverlap	Overlap integral gradient for the given pair i and j
[out]	ddpinti	Dipole moment integral gradient for the given pair i and j
[out]	dqpinti	Quadrupole moment integral gradient for the given pair i and j
[out]	ddpintj	Dipole moment integral gradient for the given pair i and j
[out]	dqpintj	Quadrupole moment integral gradient for the given pair i and j

overlap_cgto()

pure subroutine, public tblite_integral_native_integrals::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]	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

overlap_grad_cgto()

pure subroutine, public tblite_integral_native_integrals::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