Hi, every one,
In subroutine "do_14_dipole", there are some codes as follow:
"
c0 = sqrt(1.d0/r2)
c1 = c0*r2inv
c2 = 3.d0*c1*r2inv
c3 = 5.d0*c2*r2inv
...
term0 = cgp*c0 + term*c1 - dotp*c2
term1 = term*c2 - dotp*c3
...
"
Here term1 is the derivatives of term0 respect to r. Obviously, the
derivative of the first term of term0 is lost. It seems a bug. Am I right?
===========================================
Jun Wang, Ph.D.
Dept Molecular Biology & Biochemistry
University of California, Irvine, CA 92697
Phone: (949) 824-9562
Email: jwang20.uci.edu
===========================================
Received on Wed Nov 21 2007 - 06:07:29 PST
