AOPC - A program to calculate atomic properties

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The code is mainly written in Python and Fortran.

Email: [email protected]

Installation for DPFlow

• Prerequisites

  • Python 3.5 or higher
  • Numpy 1.8.0 or higher

• Compile core module

  cd AOPC_directory/lib
  f2py3.10 -c fast_int_mod.f90 -m fast_int_mod !Caution: If your gcc version is low, f2py cannot compile core code please
  update your gcc up to 6.3.

• Environmental variable

  export PYTHONPATH=../AOPC_directory:$PYTHONPATH
  change python_exe and AOPC directory in AOPC_directory/bin/AOPC file
  export PATH=AOPC_directory/bin:$PATH

How to use

• AOPC is an user-friendly code.

  AOPC uses the result calculated by ADF.
  Users just need to run:
  AOPC 7s U.out