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 help me with this?**** **** Thanks!**** Abhishek
