include Directory Reference

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