upf_projector_integrals.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Data Types
type	upf_projector_integrals::upf_projector_type
interface	upf_projector_integrals::scaled_bessel

Modules
module	upf_projector_integrals
	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.

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