overlap.f90 File Reference

Provides evaluation of overlap integrals. More...

Data Types
interface	tblite_integral_overlap::get_overlap

Modules
module	tblite_integral_overlap
	Implementation of overlap integrals.

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

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

Detailed Description

Provides evaluation of overlap integrals.