ai_verfc.F File Reference

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

Go to the source code of this file.

Modules
module	ai_verfc
	Build up the nuclear potential part of the core Hamiltonian matrix in the case of an allelectron calculation by computing the nuclear attraction integral matrix <a|-Z/r|b> and the integral matrix <a|Z*erf(r)/r|b>. The integrals <a|Z*erf(r)/r|b> can be rewritten as the three-center Coulomb integrals <ab||c> with a primitive s-type Gaussian function c multiplied by a factor N.

Functions/Subroutines
subroutine, public	ai_verfc::verfc (la_max1, npgfa, zeta, rpgfa, la_min1, lb_max1, npgfb, zetb, rpgfb, lb_min1, zetc, rpgfc, zc, cerf, rab, rab2, rac, rac2, rbc2, vabc, verf, vnuc, f, maxder, vabc_plus, vnabc, pvp_sum, pvp, dkh_erfc)
	Calculation of the primitive three-center nuclear potential integrals <a|Z*erfc(r)/r|b> over Cartesian Gaussian-type functions.