mirror of https://gitlab.com/scemama/eplf synced 2024-07-21 10:23:36 +02:00
Computes the Electron Pair Localization Function
Go to file
2020-06-03 23:37:35 +02:00
doc Improvements 2010-12-03 16:06:01 +01:00
rpm added eplf_input.py 2009-06-19 11:38:23 +02:00
scripts Updated for 2020 2020-06-03 00:33:30 +02:00
src Minor bugs 2012-09-21 11:18:49 +02:00
test Accelerated gaussian product 2009-12-21 23:39:00 +01:00
configure Updated for 2020 2020-06-03 00:33:30 +02:00
configure.ac Updated for 2020 2020-06-03 00:33:30 +02:00
eplf.config Updated for 2020 2020-06-03 00:33:30 +02:00
EZFIO.2.0.2.tar.gz Updated for 2020 2020-06-03 00:33:30 +02:00
LICENSE Preparation for SourceForge 2009-09-29 13:42:56 +02:00
make.config.in Updated for 2020 2020-06-03 00:33:30 +02:00
Makefile Updated for 2020 2020-06-03 00:33:30 +02:00
README.org Fix README: 2020-06-03 23:37:35 +02:00
version One-electron density matrix OK + Bug corrected for phase factors 2011-03-23 13:46:05 +01:00


Computes the Electron Pair Localization Function.


resultsFile and IRPF90 can both be installed with pip.

python3 -m pip install resultsFile
python3 -m pip install irpf90

./configure should detect suitable defaults for your system. You can update the make.config file if you want. It is important to give the Fortran compiler the option to accept infinitely long lines (with gfortran, the option is -ffree-line-length-none). The configure script will also create a file $HOME/.eplfrc that you will need to source before running the program.

Using EPLF

GAMESS or Gaussian can be used to produce the wave function. With Gaussian, the following keywords are required:

# GFPRINT pop=Full 6d 10f

Go into the test directory and execute the following commands to make a test run with an Gaussian output file.

  1. Run the to_ezfio.py script to convert the output file into an EZFIO directory containing all the data required for the computation:

    to_ezfio.py c2h.out

    The c2h.out.ezfio directory is produced.

  2. Edit the parameters by running eplf_edit.py

    eplf_edit.py c2h.out.ezfio

    The editor defined with the $EDITOR environment variable will open and let you change the parameters. To compute the density and the EPLF, just add an X character between the brackets next to eplf and density:

    ( ) density ->   (X) density
    ( ) eplf    ->   (X) eplf
  3. Run the program to compute the data and save it in the EZFIO directory

    eplf c2h.out.ezfio

    If the program is compiled with MPI, run

    mpirun eplf c2h.out.ezfio
  4. Now you can convert the data into cube files as:

    to_cube.py c2h.out.ezfio density
    to_cube.py c2h.out.ezfio eplf

    The parameters of the grid can be changed by first clearing the data, and the updating the grid parameters. This can be done with eplf_edit.py by un-commenting the lines clear(all) and edit(grid_parameters).


Scemama, A., Chaquin, P., Caffarel, M. (2004). "Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data". J. Chem. Phys. 121 (4), 17251735. doi:10.1063/1.1765098

Scemama, A., Caffarel, M., Chaudret, R., & Piquemal, J.-P. (2011), "Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation". J. Chem. Theory Comput. 7 (3), 618624. doi:10.1021/ct1005938