******************************************************************************** * * * 2DHF version 1-2003 * * Copyright (C) 1996 Jacek Kobus, Leif Laaksonen, Dage Sundholm * * * * This software may be used and distributed according to the terms * * of the GNU General Public License, see README and COPYING. * * * ******************************************************************************** c ### zz2g ### c c Evaluate the nuclear potential for Gaussian models. function zz2g(i,j) implicit integer*4 (i-n) implicit real*8 (A-H, O-Z) include 'commons8.inc' c ainfcm: bohr radius in cm data ainfcm/0.529 177 249 d-08/ fmtoau=1.0d-13/ainfcm if (z2.eq.0.d0) then zz2g=0.d0 eta2=1d35 return endif c set atomic weight atw=z2atmass at3=atw**(one/three) rrmsfm = 0.836d 00*at3+0.570d 00 c change units from fm into bohr rrms = rrmsfm*fmtoau c exponent of the Gaussian distribution $\rho_0 exp(-\eta r^2)$ c rrms=(3/(2\eta)^{1/2) eta2=3d0/(2d0*rrms*rrms) c set the normalization constant $Z=rho_0 (pi/eta)^{3/2}$ c rho0=z2/(pii/eta2)**1.5d0 ri = r*(vxi(i)-veta(j))/2.d0 c x=eta2*ri*ri c dg15= dgamit(1.5d0,x)*x**1.5d0*dgamma(1.5d0) c zz2g = 2.0d0*pii*rho0*(dg15/eta2**1.5d0+ri*exp(-x)/eta2) c c making use of F77 intrinsic function c erf(x)=2/(Pi)^(1/2)*int_0^x exp(-t^2)dt c if available c zz2g=z2*erf(sqrt(eta2)*ri) return end