Hello, I am using the SIESTA code to observe how dipole moments of various polar organic compounds change during the course of an AIMD simulation. For this purpose, I need to display the dipole moment at each step. I program in fortran-77 and C, but have little experience with fortran-95 and I'm having trouble modifying the code.
I have gotten this far: After the last MD step, the siesta.F code calls on siesta_analysis.F, which has a few dipole related piece of code which prints the dipole, and the siesta_analysis.F calls on another code dhscf.F, which probably accepts and updates "dipol" variable. This then probably calls the dipole.F code to calculate dipole. I'm having trouble putting this all together and inferring how to include this dipole moment calculation inside the main loop in siesta.F (which calls on siesta_forces and siesta_move). Can someone helpme with this? Thanks! Abhishek
