mirror of
https://gitlab.com/scemama/eplf
synced 2024-12-22 12:23:50 +01:00
Fix README:
This commit is contained in:
parent
918d847826
commit
4f15626893
@ -37,12 +37,12 @@ Computes the Electron Pair Localization Function.
|
|||||||
Go into the =test= directory and execute the following commands to make
|
Go into the =test= directory and execute the following commands to make
|
||||||
a test run with an Gaussian output file.
|
a test run with an Gaussian output file.
|
||||||
|
|
||||||
1. Run the =eplf_input.py= script to convert the output file into an
|
1. Run the =to_ezfio.py= script to convert the output file into an
|
||||||
EZFIO directory containing all the data required for the
|
EZFIO directory containing all the data required for the
|
||||||
computation:
|
computation:
|
||||||
|
|
||||||
#+begin_src shell
|
#+begin_src shell
|
||||||
eplf_input.py c2h.out
|
to_ezfio.py c2h.out
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
The =c2h.out.ezfio= directory is produced.
|
The =c2h.out.ezfio= directory is produced.
|
||||||
|
Loading…
Reference in New Issue
Block a user