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Documentation author
Ravindra Shinde

Documentation last updated at 2024-05-22 09:57

CHAMP Structure and Dependencies

CHAMP relies on various other program packages:

  1. Parser: An easy-to-use and easy-to-extend keyword-value pair based input file parser written in Fortran 2008. This parser uses a heavily modified libFDF library and is written by Ravindra Shinde. It can parse keyword-value pairs, blocks of data, and general variables with different physical units in an order-independent manner. Our implementation can handle multiple data types and file formats. The parser is kept as a library in the code, however, it can be easily adapted by any other Fortran-based code.

  2. GAMESS: For finite systems the starting wavefunction is obtained from the quantum chemistry program GAMESS, written by Mike Schmidt and collaborators at Iowa State University.

  3. GAMESS_Interface: The wavefunction produced by GAMESS has to be cast in a form suitable for input to CHAMP. This is a lot more work than first meets the eye. We provide a python package inside the CHAMP’s tool directory to extract all the necessary information needed from a GAMESS calculation. The tool can also extract information from a TREXIO file in the hdf5 file format. This utility is written by Ravindra Shinde.

  4. MOLCAS Interface: A python package qc2champ can be used to convert a MOLCAS or an openMOLCAS calculation into the input files needed by CHAMP. This package is written by Ravindra Shinde. An independent version of the convertor script was added thanks to Csaba Daday and Monika Dash.

  5. TREXIO (optional): The TREXIO library is a C library for reading and writing the TREXIO file format. The TREXIO file format is a HDF5 file format for storing the electronic wavefunctions.

  6. QMCkl (optional): QMCkl is a high-performance library for executing common quantum Monte Carlo calculations kernels.

Requirements

  1. cmake >= 3.17
  2. gfortran/gcc >= 9.3.0 or Intel Fortran 2020 onwards
  3. BLAS/LAPACK or Intel MKL
  4. openMPI >= 3.0 or Intel MPI
  5. [Optional] TREXIO library >= 2.0.0
  6. [Optional] QMCkl library >= 0.2.1
  7. [Optional] doxygen (for documentation)

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