upf_projector_integrals Module Reference

Half-numerical overlaps with the original scalar UPF radial projectors. Cartesian polynomials and angular products are integrated analytically. Only a radial quadrature remains; no fit or rotation of projector identities is performed. The UPF reader preserves the tabulated beta amplitude and includes the Ry-to-Hartree factor in the coupling matrix D. More...

Data Types
type	upf_projector_type
interface	scaled_bessel

Functions/Subroutines
subroutine, public	upf_projector_init (pot, degree, projectors)
	Prepare immutable radial and angular data outside parallel regions.
subroutine, public	upf_projector_overlap (projectors, la, zeta, rac, nder, integrals, moment_origin)
	Evaluate <Cartesian Gaussian|beta_i Y_lm> and AO-center derivatives.

Detailed Description

Half-numerical overlaps with the original scalar UPF radial projectors. Cartesian polynomials and angular products are integrated analytically. Only a radial quadrature remains; no fit or rotation of projector identities is performed. The UPF reader preserves the tabulated beta amplitude and includes the Ry-to-Hartree factor in the coupling matrix D.

Function/Subroutine Documentation

upf_projector_init()

subroutine, public upf_projector_integrals::upf_projector_init	(	type(atom_upfpot_type), intent(in)	pot,
		integer, intent(in)	degree,
		type(upf_projector_type), intent(out)	projectors )

Prepare immutable radial and angular data outside parallel regions.

Parameters

pot	Original UPF data, including beta(r), not r*beta(r).
degree	Largest Cartesian degree needed (AO degree + derivatives/moments).
projectors	Prepared data; reinitializing also releases the previous allocation.

Definition at line 63 of file upf_projector_integrals.F.

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upf_projector_overlap()

subroutine, public upf_projector_integrals::upf_projector_overlap	(	type(upf_projector_type), intent(in)	projectors,
		integer, intent(in)	la,
		real(kind=dp), dimension(:), intent(in)	zeta,
		real(kind=dp), dimension(3), intent(in)	rac,
		integer, intent(in)	nder,
		real(kind=dp), dimension(:, :, :), intent(out)	integrals,
		real(kind=dp), dimension(3), intent(in), optional	moment_origin )

Evaluate <Cartesian Gaussian|beta_i Y_lm> and AO-center derivatives.

Parameters

projectors	Immutable prepared data.
la	Largest AO Cartesian degree (all degrees 0..la are returned).
zeta	Primitive Gaussian exponents.
rac	Projector center minus AO center, as in ai_overlap.
nder	Maximum derivative degree, or moment degree in moment mode.
integrals	Primitive-major AO order, original radial/m order, coset derivative order.
moment_origin	Optional AO center minus moment reference; requests moments instead of derivatives, in the same coset ordering including the overlap.

Definition at line 183 of file upf_projector_integrals.F.

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