*dk tmud2 function tmud2 ( r ) c c >>> tmud2 -- potential for (t-mu)+DD -- pair potential form c c --- on input the user supplies -- c c r -- array of length 3, giving the internuclear distances in c atomic units (bohrs) c r(1) = the BC distance (DD) c r(2) = the AC distance (tmu-D) c r(3) = the AB distance (tmu-D') c c --- on exit the function returns -- c c tmud2 -- value of the potential, in units specified by c the value of the variable "units" in common block c potpar. if units=1., then atomic units are returned c for the potential (hartrees). if units=27.2116, then c the potential is returned in electron volts. c c note -- other parameters passed in the potpar common block are c c vbase -- a reference potential, already in the desired output c units. if vbase=0., then potntl = 0. when all three c distances get large. c emass -- mass of the "electron" for the h2(plus) potential. if c the h2plus interaction is that of a d with a t-mu, then c emass should be 207 (approximately) c implicit real*8 (a-h,o-z) dimension r(3) common / potpar / vbase, emass, units c data ncall / 0 / c ncall = ncall + 1 if ( ncall .gt. 1 ) go to 10 vbase = -14.874080d0 emass = 232.51d0 units = 1.0d0 10 continue c tmud2 = vh2(r(1)) + vh2p(r(2)) + vh2p(r(3)) - vbase c return end