multipole.f90 File Reference

Provides evaluation of multipole moment integrals. More...

Data Types
interface	tblite_integral_multipole::get_multipole_integrals

Modules
module	tblite_integral_multipole
	Implementation of multipole moment integrals, dipole and quadrupole.

Functions/Subroutines
pure subroutine, public	tblite_integral_multipole::multipole_cgto (cgtoj, cgtoi, r2, vec, intcut, overlap, dpint, qpint)
pure subroutine, public	tblite_integral_multipole::multipole_cgto_diat (cgtoj, cgtoi, r2, vec, intcut, ksig, kpi, kdel, overlap, overlap_diat, dpint, qpint)
pure subroutine, public	tblite_integral_multipole::multipole_grad_cgto (cgtoj, cgtoi, r2, vec, intcut, overlap, dpint, qpint, doverlap, ddpintj, dqpintj, ddpinti, dqpinti)

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

Detailed Description

Provides evaluation of multipole moment integrals.