System Class Reference

Class which holds molecular geometry and basis set data. More...

#include <System.h>

Public Member Functions
	System ()
	System (py::dict dict)
	System (std::vector< Atom > geometry, std::map< std::string, std::string > params)
	System (std::string filename, std::string file_type)
std::vector< Atom >	parse_geometry_string (std::string geometry_string)
Eigen::MatrixXd	get_overlap_mat (std::string ordering="molden", std::string basis_file="")
bool	check_overlap_mat (Eigen::MatrixXd smat, std::string ordering, std::string basis_file="")
std::string	get_basis_ids ()

Public Attributes
std::vector< Atom >	atoms
std::map< std::string, std::string >	parameters
BasisSet	bs
Eigen::MatrixXd	OVERLAP_MAT
bool	python

Detailed Description

Class which holds molecular geometry and basis set data.

Constructor & Destructor Documentation

System() [1/4]

System::System ( )

inline

Default constructor, does nothing

System() [2/4]

System::System

(

py::dict

dict

)

Construct from python

System() [3/4]

System::System	(	std::vector< Atom >	geometry,
		std::map< std::string, std::string >	params
	)

Constructor from geometry and parameters

System() [4/4]

System::System	(	std::string	filename,
		std::string	file_type
	)

Constructor from output file

Member Function Documentation

check_overlap_mat()

bool System::check_overlap_mat	(	Eigen::MatrixXd	smat,
		std::string	ordering,
		std::string	basis_file = ""
	)

Compares computed overlap matrix with supplied overlap matrix We also try to re-normalize, see renormalize_overlap

get_basis_ids()

std::string System::get_basis_ids

(

)

Returns ordered string rep of basis function IDs

get_overlap_mat()

Eigen::MatrixXd System::get_overlap_mat	(	std::string	ordering = "molden",
		std::string	basis_file = ""
	)

Returns overlap matrix

Parameters

ordering	order of GTOs
basis_file	File containing basis set specification. Required for OpenMolcas.

parse_geometry_string()

std::vector<Atom> System::parse_geometry_string

(

std::string

geometry_string

)

Sets geometry from python

Member Data Documentation

atoms

std::vector<Atom> System::atoms

Atoms in the system

bs

BasisSet System::bs

Ab initio basis set

OVERLAP_MAT

Eigen::MatrixXd System::OVERLAP_MAT

Overlap matrix in AO basis

parameters

std::map<std::string, std::string> System::parameters

Map containing the parameters defined in the input

python

bool System::python

Set to true when constructed from the python interpreter, important for printing

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The documentation for this class was generated from the following file:

• /home/runner/work/opencap/opencap/opencap/include/System.h