upf_local_integrals.F File Reference

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

Go to the source code of this file.

Data Types
type	upf_local_integrals::upf_local_type

Modules
module	upf_local_integrals
	Local UPF matrix elements from the original radial potential. The Gaussian core electrostatics supplies -Z erf(sqrt(alpha)*r)/r. Its complement is integrated with analytic angles and radial quadrature. Gaussian products, center derivatives and RI integrals share this operator.

Functions/Subroutines
subroutine, public	upf_local_integrals::upf_local_init (pot, alpha, degree, local, eps)
	Prepare the short-range local potential outside parallel regions.
subroutine, public	upf_local_integrals::upf_local_matrix (local, la, alpha, lb, beta, rab, rac, v, da, db)
	Evaluate primitive three-center local integrals by the Gaussian product theorem.
subroutine, public	upf_local_integrals::upf_local_ri (local, la, zeta, rac, v, dv)
	Local potential against a single Cartesian Gaussian for RI.