File OrcaCalculatorSettings.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

class OrcaCalculatorSettings : public Scine::Utils::Settings

#include <OrcaCalculatorSettings.h>

Settings for ORCA calculations.

Public Functions

void addMolecularCharge(UniversalSettings::DescriptorCollection &settings)

void addSpinMultiplicity(UniversalSettings::DescriptorCollection &settings)

void addSelfConsistenceCriterion(UniversalSettings::DescriptorCollection &settings)

void addMaxIterations(UniversalSettings::DescriptorCollection &settings)

void addOrcaMethod(UniversalSettings::DescriptorCollection &settings)

void addOrcaNumProcs(UniversalSettings::DescriptorCollection &settings)

void addOrcaBinaryPath(UniversalSettings::DescriptorCollection &settings)

void addOrcaFilenameBase(UniversalSettings::DescriptorCollection &settings)

void addBaseWorkingDirectory(UniversalSettings::DescriptorCollection &settings)

OrcaCalculatorSettings()

Constructor that populates the OrcaCalculatorSettings.

namespace SettingsNames

Variables

constexpr const char *orcaMethod = "orca_method"

constexpr const char *orcaNumProcs = "orca_nprocs"

constexpr const char *orcaBinaryPath = "orca_binary_path"

constexpr const char *orcaFilenameBase = "orca_filename_base"

constexpr const char *baseWorkingDirectory = "base_working_directory"