File OrcaHessianOutputParser.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils
namespace ExternalQC
class OrcaHessianOutputParser
#include <OrcaHessianOutputParser.h>

This class parses information out of the ORCA hessian output file.

Public Functions

OrcaHessianOutputParser(const std::string &outputFileName)

Constructor.

Parameters

  • outputFileName: Name of the Hessian output file (*.hess)

HessianMatrix getHessian() const

Parse the Hessian matrix from the output file.

Return

The Hessian matrix.

Private Functions

void extractContent(const std::string &filename)
void readUntilHessianKeyword(std::istream &in) const
int getNumberAtomsFromHessianOutput(std::istream &in) const
void ignoreFirstBlockLine(std::istream &in) const
void readOneBlock(std::istream &in, Eigen::MatrixXd &m, int atomCount, int firstBlockColumnIndex) const

Private Members

std::string content_