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Dependencies

Required Libraries / Tools

CHAMP requires the following libraries to compile and run:

  • CMake >= 3.17

  • Required for building CHAMP

  • Fortran/C Compiler

  • gfortran/gcc >= 9.3.0 or Intel Fortran 2020 onwards (ifort/ifx)

  • MPI - Message Passing Interface library

  • OpenMPI >= 3.0 or Intel MPI

  • Required for parallel execution

  • BLAS/LAPACK - Linear algebra libraries

  • BLAS/LAPACK or Intel MKL
  • Required for matrix operations

Included Libraries

CHAMP ships with the following libraries:

  • libFDF
  • Input file parser library based on mpi-libfdf-parser
  • Handles keyword-value pair parsing in input files
  • No separate installation required

Optional Libraries / Tools

The following libraries are optional and enable additional features:

  • TREXIO >= 2.0.0
  • For reading wavefunction data from TREXIO HDF5 files

  • See TREXIO installation guide

  • QMCkl >= 0.2.1

  • High-performance library for quantum Monte Carlo calculation kernels

  • See QMCkl installation guide

  • Doxygen

  • For generating code developer's documentation

Starting Wavefunction Requirements

CHAMP requires a starting wavefunction and system information to begin QMC calculations. These can be obtained from various quantum chemistry programs:

  • TREXIO files (recommended) - from Quantum Package, PySCF, or other TREXIO-ready codes
  • GAMESS - via conversion tools in CHAMP's tools directory
  • Quantum Package - via qp run export_trexio

Python tools are provided in CHAMP's tools/ directory to convert and extract wavefunction data from these sources into CHAMP-compatible formats.