*deck vh2p function vh2p ( r ) c c >>> vh2p -- potential function in atomic units for the hydrogen c molecule-ion (h2 plus) c implicit real*8 (a-h,o-z) dimension rh2p(39), ph2p(39), w(39), a(39),b(39),c(39),iop(2) common / potpar / vbase, emass, units c c emass = mass of the "electron" in true electron masses c units = scale factor to convert to other units if desired c units=27.2116 converts to ev c c data rh2p / .4d0,.6d0,.8d0,1.d0,1.2d0,1.4d0,1.6d0, > 1.8d0, 2.0d0,2.2d0,2.4d0,2.6d0,2.8d0, > 3.0d0,3.2d0,3.4d0,3.6d0,3.8d0, 4.0d0,4.2d0, > 4.4d0,4.6d0,4.8d0, 5.0d0,5.5d0,6.0d0, > 6.5d0,7.0d0, 7.5d0,8.0d0,8.5d0,9.0d0,10.d0, > 12.d0,14.d0,16.d0,18.d0,20.d0, 30.d0 / c data ph2p / 1.1992150d0, .4951617d0, .1955250d0, > .0482200d0, -.0289717d0, > -.0699793d0, -.0909300d0, -.1002544d0, > -.1026250d0, -.1008345d0, > -.0965433d0, -.0908346d0, -.0843521d0, > -.0775567d0, -.0707350d0, > -.0640774d0, -.0577072d0, -.0516971d0, > -.0460800d0, -.0408998d0, > -.0361523d0, -.0318287d0, -.0279267d0, > -.0244200d0, -.0172318d0, > -.0119633d0, -.0082138d0, -.0055929d0, > -.0037967d0, -.0025700d0, > -.0017429d0, -.0011939d0, -.0005800d0, > -.0001667d0, -.0000714d0, > -.0000350d0, -.0000244d0, -.0000150d0, 0.d0 / c data ncall / 0 / c iflag = 1 ss = 1.d0 10 continue ncall = ncall + 1 if ( ncall .gt. 1 ) go to 1 iop(1) = 5 iop(2) = 3 w(39) = 0.d0 call spl1d1 ( 39, rh2p, ph2p, w, iop, 1, a,b,c ) 1 continue c vh2p = 0.d0 rr = r*emass if ( rr .gt. 30.d0 ) return c call spl1d2 ( 39, rh2p, ph2p, w, 1, rr, a ) vh2p = a(iflag)*units*emass*ss c return c entry dvh2p iflag = 2 ss = emass go to 10 c entry ddvh2p iflag = 3 ss = emass**2 go to 10 c end