molcas_interface.h File Reference

Functions pertaining to the OpenMolcas interface. More...

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

Go to the source code of this file.

Functions
void	read_rassi_tdms (std::vector< std::vector< Eigen::MatrixXd >> &alpha_opdms, std::vector< std::vector< Eigen::MatrixXd >> &beta_opdms, std::string dmat_filename, BasisSet bs, size_t nstates)
Eigen::MatrixXd	read_rassi_overlap (std::string filename, BasisSet bs)
Eigen::MatrixXd	read_mscaspt2_heff (size_t nstates, std::string filename, Eigen::MatrixXd &rotation_matrix)
BasisSet	read_basis_from_rassi (std::string filename, std::vector< Atom > atoms)
std::vector< Atom >	read_geometry_from_rassi (std::string filename)
Eigen::MatrixXd	read_nevpt2_heff (size_t nstates, std::string filename, std::string method)

Detailed Description

Functions pertaining to the OpenMolcas interface.

Function Documentation

read_basis_from_rassi()

BasisSet read_basis_from_rassi	(	std::string	filename,
		std::vector< Atom >	atoms
	)

Reads in basis set from rassi.h5 file.

Parameters

filename	file location of rassi.h5 file
atoms	Ordered list of atoms in the system

Returns

BasisSet specified by rassi.h5 file

read_geometry_from_rassi()

std::vector<Atom> read_geometry_from_rassi

(

std::string

filename

)

Reads in geometry from rassi.h5 file.

Parameters

filename

file location of rassi.h5 file

Returns

Geometry specified by rassi.h5 file

read_mscaspt2_heff()

Eigen::MatrixXd read_mscaspt2_heff	(	size_t	nstates,
		std::string	filename,
		Eigen::MatrixXd &	rotation_matrix
	)

Read in effective Hamiltonian from OpenMolcas output file.

Parameters

nstates	number of states
filename	file location of the OpenMolcas output file.
rotation_matrix	Eigen matrix of rotation matrix. imension is MxM, where M is number of states.

Returns

Eigen matrix containing the effective Hamiltonian matrix. Dimension is MxM, where M is number of states.

read_nevpt2_heff()

Eigen::MatrixXd read_nevpt2_heff	(	size_t	nstates,
		std::string	filename,
		std::string	method
	)

Read in effective Hamiltonian from OpenMolcas output file.

Parameters

nstates	number of states
filename	file location of the OpenMolcas output file.
method	pc-nevpt or sc-nevpt2

Returns

Eigen matrix containing the effective Hamiltonian matrix. Dimension is MxM, where M is number of states.

read_rassi_overlap()

Eigen::MatrixXd read_rassi_overlap	(	std::string	filename,
		BasisSet	bs
	)

Read in overlap matrix from OpenMolcas rassi.h5 file.

Parameters

filename	String file location of the rassi.h5 file.
bs	BasisSet of the system

Returns

Eigen matrix containing the overlap matrix. Dimension is NxN, where N is number of basis functions.

read_rassi_tdms()

void read_rassi_tdms	(	std::vector< std::vector< Eigen::MatrixXd >> &	alpha_opdms,
		std::vector< std::vector< Eigen::MatrixXd >> &	beta_opdms,
		std::string	dmat_filename,
		BasisSet	bs,
		size_t	nstates
	)

Read in TDMs from OpenMolcas rassi.h5 file.

Parameters

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