qchem_interface.h File Reference

Functions pertaining to the Q-Chem interface. More...

#include <Eigen/Dense>
#include "BasisSet.h"

Go to the source code of this file.

Functions
Eigen::MatrixXd	qchem_read_overlap (std::string dmat_filename, BasisSet bs)
Eigen::MatrixXd	read_qchem_eom_energies (size_t nstates, std::string output_file)
std::vector< Atom >	read_geometry_from_fchk (std::string fchk_filename)
BasisSet	read_basis_from_fchk (std::string fchk_filename, std::vector< Atom > atoms)
void	qchem_read_dms (std::vector< std::vector< Eigen::MatrixXd >> &alpha_dms, std::vector< std::vector< Eigen::MatrixXd >> &beta_dms, std::string fchk_filename, BasisSet &bs, size_t num_states)
Eigen::MatrixXd	read_qchem_tddft_energies (size_t nstates, std::string output_file)

Detailed Description

Functions pertaining to the Q-Chem interface.

Function Documentation

qchem_read_dms()

void qchem_read_dms	(	std::vector< std::vector< Eigen::MatrixXd >> &	alpha_dms,
		std::vector< std::vector< Eigen::MatrixXd >> &	beta_dms,
		std::string	fchk_filename,
		BasisSet &	bs,
		size_t	num_states
	)

Read in TDMs from Q-Chem fchk file.

Parameters

alpha_opdms	MxM vector of vectors containing Eigen matrices for opdms
beta_opdms	MxM vector of vectors containing Eigen matrices for opdms
fchk_filename	file location of the rassi.h5 file.
bs	BasisSet of the system
nstates	Number of states

qchem_read_overlap()

Eigen::MatrixXd qchem_read_overlap	(	std::string	dmat_filename,
		BasisSet	bs
	)

Reads in overlap matrix from Q-Chem fchk file.

Parameters

dmat_filename	file location of the Q-Chem .fchk file
bs	BasisSet of system

Returns

Eigen matrix containing the diagonal H0 matrix. Dimension is MxM, where M is number of states.

read_basis_from_fchk()

BasisSet read_basis_from_fchk	(	std::string	fchk_filename,
		std::vector< Atom >	atoms
	)

read_geometry_from_fchk()

std::vector<Atom> read_geometry_from_fchk

(

std::string

fchk_filename

)

read_qchem_eom_energies()

Eigen::MatrixXd read_qchem_eom_energies	(	size_t	nstates,
		std::string	output_file
	)

Read in energies from Q-Chem output file for EOM-EE/EA/IP methods

Parameters

nstates	number of states,
output_file	qchem output file location

Returns

Eigen matrix containing the diagonal H0 matrix. Dimension is MxM, where M is number of states.

read_qchem_tddft_energies()

Eigen::MatrixXd read_qchem_tddft_energies	(	size_t	nstates,
		std::string	output_file
	)

Read in energies from Q-Chem output file for EOM-EE/EA/IP methods

Parameters

nstates	number of states,
output_file	qchem output file location

Returns

Eigen matrix containing the diagonal H0 matrix. Dimension is MxM, where M is number of states.