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vspher.f
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vspher.f
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c program vspherdrv
c ... driver to run vspher
c implicit double precision(a-h,o-z)
c read(5,*)r
c call vspher(r,vpot)
c write(6,*)vpot
c end
subroutine vspher(r,vpot)
c ... spherically averaged potential for H2O-pH2
implicit double precision(a-h,o-z)
parameter(maxrpt=500)
dimension vtable(0:maxrpt)
data vtable/
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+ -3.59148113E-02,
+ -3.55016699E-02,
+ -3.50940262E-02,
+ -3.46917849E-02,
+ -3.42948506E-02,
+ -3.39031281E-02,
+ -3.35165244E-02,
+ -3.31349681E-02,
+ -3.27583991E-02,
+ -3.23867575E-02,
+ -3.20199833E-02,
+ -3.16580166E-02,
+ -3.13007975E-02,
+ -3.09482659E-02,
+ -3.06003621E-02,
+ -3.02570259E-02,
+ -2.99181975E-02,
+ -2.95838169E-02,
+ -2.92538242E-02,
+ -2.89281595E-02,
+ -2.86067627E-02,
+ -2.82895740E-02,
+ -2.79765334E-02,
+ -2.76675809E-02,
+ -2.73626566E-02,
+ -2.70617007E-02,
+ -2.67646530E-02,
+ -2.64714537E-02/
parameter(r0=3.d0,rmax=26.d0,rstep=0.046d0,ang2bo=0.5291772)
c ... convert r to the unit of bohr
r=r/ang2bo
if(r.lt.r0) r=r0
if(r.gt.rmax)r=rmax
ir=int((r-r0)/rstep)
v0=vtable(ir)
if(ir.eq.maxrpt) then
gradr=0.0
delr=0.0
else
irp=ir+1
gradr=(vtable(irp)-v0)/rstep
delr=r-(r0+ir*rstep)
endif
vpot=v0+gradr*delr
return
end