File List

Here is a list of all files with brief descriptions:

[detail level 123]

▼ opencap
▼ include
AOCAP.h	Class for numerically integrating the CAP matrix in AO basis
Atom.h	Classes and structs for storing atomic data
BasisSet.h	Classes and structs for storing basis set data
BasisSetParser.h	Class for parsing basis set files
boxcap.h
CAP.h	Class which handles computing the CAP matrix
cap_types.h
gto_ordering.h	Functions pertaining to ordering of Gaussian type orbitals (GTOs)
InputParser.h	Class for parsing OpenCAP input files
keywords.h	List of valid keywords
molcas_interface.h	Functions pertaining to the OpenMolcas interface
molden_parser.h	Functions pertaining to reading the geometry and basis set from Molden. The format is detailed here: http://cheminf.cmbi.ru.nl/molden/molden_format.html
opencap_exception.h	Exception handling adapted from: https://github.com/GPMueller/mwe-cpp-exception. Copyright (c) 2016 Gideon Müller
overlap.h	Functions for computing the overlap matrix analytically
qchem_interface.h	Functions pertaining to the Q-Chem interface
Shell.h	Class for a group of atomic orbitals with the same angular momentum and exponents
System.h	Class which holds molecular geometry and basis set data
TrajectoryAnalysis.h	Classes and structs for trajectory analysis. This is an experimental feature, and thus is neither tested nor officially supported
transforms.h	Functions for transforming between cartesian and solid harmonic GTOs, and for normalization of contracted GTOs
utils.h	Helper functions used by various pieces of the software