Welcome to PCMSolver’s documentation!

This is the documentation for the PCMSolver application programming interface. PCMSolver is an API for solving the Polarizable Continuum Model electrostatic problem [TMC05]

With PCMSolver we aim to:

1. provide a plug-and-play library for adding the PCM functionality to any quantum chemistry program;
2. create a playground for easily extending the implementation of the model.

PCMSolver is distributed under the terms of the GNU Lesser General Public License. An archive with the currently released source can be found on GitHub.

@misc{PCMSolver,
  note = {\texttt{PCMSolver}, v1.2.0-rc1 an Application Programming Interface for the
  Polarizable Continuum Model electrostatic problem, written by R.~Di~Remigio,
  L.~Frediani and contributors (see http://pcmsolver.readthedocs.io/)"
}

PCMSolver has been added to the following quantum chemistry programs

• Psi4
• DALTON
• LSDALTON
• DIRAC
• ReSpect
• KOALA

Don’t see you code listed here? Please contact us.

Contents:

• PCMSolver Users’ Manual
  • Building the module
    • Prerequisites and dependencies
    • Configuration
    • Build and test
  • Input description
    • Input style
  • Input parameters
    • Top section keywords
    • Cavity section keywords
    • Medium section keywords
    • Green section keywords
    • Molecule section keywords
    • ChargeDistribution section keywords
    • Available radii
    • Available solvents
  • Interfacing a QM program and PCMSolver
    • For the impatients: tl;dr
    • How PCMSolver handles potentials and charges: surface functions
    • What you should care about: API functions
    • Host input forwarding
    • Internal details of the API
  • Interfacing with a Fortran host
  • Interfacing with a C host
• Publications
  • Peer-reviewed journal articles
    • 2015
    • 2016
    • 2017
  • Theses
  • Presentations
  • Posters
• PCMSolver Programmers’ Manual
  • General Structure
  • Coding standards
    • Including header files
    • Proper overloading of operator<<
    • Code formatting
  • Documentation
    • How and what to document
    • Documenting methods in derived classes
    • How does this work?
  • CMake usage
    • Adding new source subdirectories and/or files
  • Maintenance
    • Branching Model and Release Process
    • Pull Request Requirements
  • Minting a new release
  • Changelog
  • Updating Eigen Distribution
  • Git Pre-Commit Hooks
  • Testing
  • Timer class
• Classes and functions reference
  • Cavities
    • ICavity
    • GePolCavity
    • RestartCavity
  • Green’s Functions
    • IGreensFunction
    • GreensFunction
    • Vacuum
    • UniformDielectric
    • IonicLiquid
    • AnisotropicLiquid
    • SphericalDiffuse
  • Solvers
    • ISolver
    • IEFSolver
    • CPCMSolver
  • Helper classes and functions
    • Sphere
    • Atom
    • ChargeDistribution
    • Molecule
    • Solvent
    • Symmetry
    • Mathematical utilities
  • Namespaces
• References

Indices and tables

• Index
• Module Index
• Search Page