Next: Real Space Term
Up: Appendix A: Code
Previous: Read Input
  Contents
Self Interaction Term
c **********************************************************************
c selfTerm.F
c **********************************************************************
subroutine CalcSi
c **********************************************************************
use global_parameters
use serial_arrays
use scalars
use pmeVar
implicit none
integer j
pi = two*asin(one)
rtPi = sqrt(pi) !init variables
selfTerm = 0
do j = 1, numa(0), 1
selfTerm = selfTerm + qatom(j)*qatom(j)
end do
selfTerm = -1*alpha/rtPi * selfTerm
return
end
Thomas G Dimiduk
2004-04-15