fcc_tools

Tools to facilitate input generation and analysis of FCclasses (see http://www.pi.iccom.cnr.it/en/fcclasses)

Includes:

• Generation of inptut data:
  • fcc_gen_state: generate state_files and an initial template for the input file, from output of different QM programs (check gen_fcc_state -h)
  • fcc_gen_dipfile: generates eldip and magdip files from output of QM programs (check fcc_gen_dipfile -h)
• Post-processing tools:
  • reconvolute_TD and reconvolute_TI: regenerate the spectrum with a new convolution scheme once the TI or TD calculation is done
  • convolute_RR: apply a convolution to the stick RR spectra produced by FCclasses3
• Analysis GUIs:
  • fcc_analyzer_PyQt5.py: a GUI to analyze stick spectra from the output of a TI calculation (check documentation). Requires python3 and packages numpy and matplotlib and PyQt5. The interface looks as scketched below.
  • fcc_RRinspector_PyQt5.py: a GUI for the inspection of vibrational RR spectra at different incident frequencies (i.e. inspect data from RR_Spectra_2D.dat)

Install

Download the zip or git clone this repository. Then:

1. ./fix_time_stamps.sh

2. ./configure --bindir INSTALLPATH

(where INSTALLPATH is the location where the binaries will be placed)

3. make

If you have set an appropriate PATH for installation, also:

4. make install

Otherwise, the programs are installed in src/generators