This program has been written by Rémi Khatib. It allows you to calculate several kind of velocity-velocity correlation functions. The goal is to simulate vibrational spectra (IR, Rman, SFG). With this program, you will be able to reproduce the results of: http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b00207?journalCode=jpclcd

Makefile commands

Compilation

make

Clean the obj directory

make clean

Clean everything created during the compilation

make very_clean

Create a TAGS file for emacs (etag)

make tag

You may change the compilation options by changing DEBUG in the

DEBUG='opt'     #Will just perform an O2 optimization
DEBUG='warning' #Will use some common warnings
DEBUG='fprof'   #Same than warning but with a fprofile

Tutorial

The methodology is described in __tutorials. Please, follow the numbers. In each directory, you will find an input file where the keywords will be explained and a command.sh file to lauch directly the calculation of the correlation functions.

To facilitate the reading of the input files, you may use the plugins for emacs or vi : https://www.cp2k.org/tools

Equations

If you want to read few equations about first order expansion, or how to go from the bond framework to the molecularframework, please refer to: ./__1st_expansion/equation.pdf

Bugs

There are some minor bugs (the layering loop until the infiny for some parameters associated with the slabs, ...). But the main features should be good. Please contact me if there is any problem.