MDCINT analyzer

This program provides you utilities to analyze DIRAC MDCINT file.

Requirements

• Python3
• GNU Fortran or Intel Fortran
• GNU make

Download

git clone https://github.com/kohei-noda-qcrg/mdcint_analyzer.git

Build

• gfortran

  FC=gfortran make

• intel fortran

  make

How to use

Split MDCINT file

• You need to use splitmdcint script to split MDCINT files into multiple files.
  • Splitted files are named as MDCINT, MDCINXXXX1, MDCINXXXX2, ... and saved in the $PWD/split directory.

  ./splitmdcint -n 4  # Split MDCINT, MDCINXXXX1, ... files into 4 files

Analyze MDCINT file

• First, you need to convert MDCINT file to formatted style

  ./readmdcint

This program creates a file named "formatted_MDCINT" (a formatted MDCINT file).

• If you run DIRAC in MPI parallel and have multiple MDCINT files (i.e. MDCINT, MDCINXXXX1, ... files) and you want to combine them into one formatted file, use the runtime options -c or --combine

./readmdcint -c
# or
./readmdcint --combine

• sort_mdcint sorts a formatted file and picks up two-electron integers of a specific type.

  • See sort_mdcint --help for more information

  (e.g.)

  # Sort and output only all indices are natural numbers
  ./sort_mdcint -i formatted -p="++++"

• get_diff_mdcint checks the differences between two MDCINT files

  • See get_diff_mdcint --help for more information

  (e.g.)

  # Get difference between the two files (i.e. A - B)
  ./get_diff_mdcint -i A B --diff

LICENSE

• MIT LICENSE

AUTHOR

• Kohei Noda