Class which handles computing the CAP matrix. More...

#include <CAP.h>

Public Member Functions
	CAP (System &my_sys, std::map< std::string, std::string > params)

	CAP (System my_sys, py::dict dict, size_t num_states, const std::function< std::vector< double >(std::vector< double > &, std::vector< double > &, std::vector< double > &, std::vector< double > &)> &cap_func={})

void	compute_ao_cap (py::dict dict, const std::function< std::vector< double >(std::vector< double > &, std::vector< double > &, std::vector< double > &, std::vector< double > &)> &cap_func={})

void	integrate_cap ()

void	compute_projected_cap ()

void	verify_method (std::map< std::string, std::string > params)

void	run ()

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

Eigen::MatrixXd	get_projected_cap ()

Eigen::MatrixXd	get_density (size_t row_idx, size_t col_idx, bool beta=false)

Eigen::MatrixXd	get_H ()

void	add_tdms (Eigen::MatrixXd &alpha_density, Eigen::MatrixXd &beta_density, size_t row_idx, size_t col_idx, std::string ordering, std::string basis_file="")

void	add_tdm (Eigen::MatrixXd tdm, size_t row_idx, size_t col_idx, std::string ordering, std::string basis_file="")

void	read_electronic_structure_data (py::dict dict)

void	verify_data ()

void	renormalize_cap (Eigen::MatrixXd smat, std::string ordering, std::string basis_file="")

void	renormalize ()

void	compute_cap_on_grid (py::array_t< double > &x, py::array_t< double > &y, py::array_t< double > &z, py::array_t< double > &grid_w)

Public Attributes
Eigen::MatrixXd	OVERLAP_MAT

System	system

Eigen::MatrixXd	AO_CAP_MAT

Eigen::MatrixXd	CAP_MAT

Eigen::MatrixXd	rotation_matrix

bool	python

Eigen::MatrixXd	ZERO_ORDER_H

std::vector< std::vector< Eigen::MatrixXd > >	alpha_dms

std::vector< std::vector< Eigen::MatrixXd > >	beta_dms

AOCAP	cap_integrator

size_t	nstates

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

Detailed Description

Class which handles computing the CAP matrix.

Constructor & Destructor Documentation

◆ CAP() [1/2]

CAP::CAP	(	System &	my_sys,
		std::map< std::string, std::string >	params
	)

Constructs CAP object from System object.

Parameters

my_sys	System object
params	Map of parameters

◆ CAP() [2/2]

CAP::CAP	(	System	my_sys,
		py::dict	dict,
		size_t	num_states,
		const std::function< std::vector< double >(std::vector< double > &, std::vector< double > &, std::vector< double > &, std::vector< double > &)> &	cap_func = `{}`
	)

Constructor for Python.

Parameters

my_sys	System object
dict	Python dictionary containing parameters
num_states	number of states

Member Function Documentation

◆ add_tdm()

void CAP::add_tdm	(	Eigen::MatrixXd	tdm,
		size_t	row_idx,
		size_t	col_idx,
		std::string	ordering,
		std::string	basis_file = `""`
	)

Adds spin traced transition density matrix from state row_idx --> col_idx.

Parameters

tdm	Spin traced TDM in AO basis of dimension (NBasis,Nbasis)
row_idx	initial state index
col_idx	final state index
ordering	order of GTOs
basis_file	File containing basis set specification. Required for OpenMolcas.

◆ add_tdms()

void CAP::add_tdms	(	Eigen::MatrixXd &	alpha_density,
		Eigen::MatrixXd &	beta_density,
		size_t	row_idx,
		size_t	col_idx,
		std::string	ordering,
		std::string	basis_file = `""`
	)

Adds transition density matrices (alpha and beta) from state row_idx --> col_idx.

Parameters

alpha_density	TDM in AO basis of dimension (NBasis,Nbasis)
beta_density	TDM in AO basis of dimension (NBasis,Nbasis)
row_idx	initial state index
col_idx	final state index
ordering	order of GTOs
basis_file	File containing basis set specification. Required for OpenMolcas.

◆ compute_ao_cap()

void CAP::compute_ao_cap	(	py::dict	dict,
		const std::function< std::vector< double >(std::vector< double > &, std::vector< double > &, std::vector< double > &, std::vector< double > &)> &	cap_func = `{}`
	)

Computes CAP in AO basis using parameters in given python dictionary

◆ compute_cap_on_grid()

void CAP::compute_cap_on_grid	(	py::array_t< double > &	x,
		py::array_t< double > &	y,
		py::array_t< double > &	z,
		py::array_t< double > &	grid_w
	)

◆ compute_projected_cap()

void CAP::compute_projected_cap ( )

Computes CAP in state basis

◆ get_ao_cap()

Eigen::MatrixXd CAP::get_ao_cap	(	std::string	ordering = `"molden"`,
		std::string	basis_file = `""`
	)

Returns CAP matrix in AO basis.

Parameters

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

◆ get_density()

Eigen::MatrixXd CAP::get_density	(	size_t	row_idx,
		size_t	col_idx,
		bool	beta = `false`
	)

Gets TDM for state row_idx --> col_idx.

Parameters

row_idx	initial state index
col_idx	final state index
beta	Beta density, false means alpha density

◆ get_H()

Eigen::MatrixXd CAP::get_H ( )

Returns zeroth order Hamiltonian.

◆ get_projected_cap()

Eigen::MatrixXd CAP::get_projected_cap ( )

Returns CAP matrix in state basis.

◆ integrate_cap()

void CAP::integrate_cap ( )

Computes CAP in AO basis

◆ read_electronic_structure_data()

void CAP::read_electronic_structure_data ( py::dict dict )

Reads in electronic structure data from file, from python. Valid keywords: method,qc_output,h0_file,rassi_h5, fchk_file,molcas_output.

Parameters

dict	Python dictionary containing keywords for reading in data from disk.

◆ renormalize()

void CAP::renormalize ( )

Renormalizes the AO CAP matrix using the previously parsed overlap matrix.

◆ renormalize_cap()

void CAP::renormalize_cap	(	Eigen::MatrixXd	smat,
		std::string	ordering,
		std::string	basis_file = `""`
	)

Renormalizes the AO CAP matrix using the supplied overlap matrix.

◆ run()

void CAP::run ( )

Executes Perturbative CAP method.

◆ verify_data()

void CAP::verify_data ( )

Verifies that required electronic structure data is present to perform calculation.

◆ verify_method()

void CAP::verify_method ( std::map< std::string, std::string > params )

Checks that electronic structure method and package is supported, and that necessary keywords are present.

Member Data Documentation

◆ alpha_dms

std::vector<std::vector<Eigen::MatrixXd> > CAP::alpha_dms

Transition density matrices in AO basis, alpha densities

◆ AO_CAP_MAT

Eigen::MatrixXd CAP::AO_CAP_MAT

CAP matrix in AO basis

◆ beta_dms

std::vector<std::vector<Eigen::MatrixXd> > CAP::beta_dms

Transition density matrices in AO basis, beta densities

◆ cap_integrator

AOCAP CAP::cap_integrator

Instance for integrator

◆ CAP_MAT

Eigen::MatrixXd CAP::CAP_MAT

CAP matrix in correlated many electron basis

◆ nstates

size_t CAP::nstates

Number of states

◆ OVERLAP_MAT

Eigen::MatrixXd CAP::OVERLAP_MAT

Overlap matrix parsed from file, can be empty when constructed from python

◆ parameters

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

Map containing the parameters defined in the input

◆ python

bool CAP::python

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

◆ rotation_matrix

Eigen::MatrixXd CAP::rotation_matrix

Rotation matrix, required for XMS-CASPT2 variants, otherwise set to I

◆ system

System CAP::system

Geometry and basis set

◆ ZERO_ORDER_H

Eigen::MatrixXd CAP::ZERO_ORDER_H

Zeroth order Hamiltonian. Dimension is (nstates,nstates)

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

/home/runner/work/opencap/opencap/opencap/include/CAP.h

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

◆ CAP() [1/2]

◆ CAP() [2/2]

Member Function Documentation

◆ add_tdm()

◆ add_tdms()

◆ compute_ao_cap()

◆ compute_cap_on_grid()

◆ compute_projected_cap()

◆ get_ao_cap()

◆ get_density()

◆ get_H()

◆ get_projected_cap()

◆ integrate_cap()

◆ read_electronic_structure_data()

◆ renormalize()

◆ renormalize_cap()

◆ run()

◆ verify_data()

◆ verify_method()

Member Data Documentation

◆ alpha_dms

◆ AO_CAP_MAT

◆ beta_dms

◆ cap_integrator

◆ CAP_MAT

◆ nstates

◆ OVERLAP_MAT

◆ parameters

◆ python

◆ rotation_matrix

◆ system

◆ ZERO_ORDER_H