3.1 KiB
EPLF
Computes the Electron Pair Localization Function.
Dependencies
- Python3
- resultsFile : https://gitlab.com/scemama/resultsFile
- IRPF90 : http://irpf90.ups-tlse.fr
- GFortran or Intel Fortran
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.
-
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. -
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 anX
character between the brackets next toeplf
anddensity
:( ) density -> (X) density ( ) eplf -> (X) eplf
-
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
-
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 linesclear(all)
andedit(grid_parameters)
.
References
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), 1725–1735. 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), 618–624. doi:10.1021/ct1005938