File OrcaInputFileCreator.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 OrcaInputFileCreator

#include <OrcaInputFileCreator.h>

This class creates ORCA input files.

Public Functions

void createInputFile(const std::string &filename, const AtomCollection &atoms, const Settings &settings, const PropertyList &requiredProperties)

Create the ORCA input file with the filename ‘filename’.

Parameters

• filename: Name of the input file.

• atoms: Molecular structure.

• settings: Settings of the calculation.

• requiredProperties: All the required properties (energy, gradients,…)

void createInputFile(std::ostream &out, const AtomCollection &atoms, const Settings &settings, const PropertyList &requiredProperties)

Create the ORCA input file with the filename ‘filename’.

Parameters

• out: std::ostream.

• atoms: Molecular structure.

• settings: Settings of the calculation.

• requiredProperties: All the required properties (energy, gradients,…)

Private Functions

void printCalculationType(std::ostream &out, const Settings &settings, const PropertyList &requiredProperties)

void printTitle(std::ostream &out)

void printStructure(std::ostream &out, const AtomCollection &atoms, const Settings &settings)