Namespace Scine::Utils::ExternalQC

namespace ExternalQC

class Exception : public runtime_error

#include <Exceptions.h>

Base exception.

Subclassed by Scine::Utils::ExternalQC::OutputFileParsingError, Scine::Utils::ExternalQC::UnsuccessfulSystemCommand

class UnsuccessfulSystemCommand : public Scine::Utils::ExternalQC::Exception

#include <Exceptions.h>

Exception thrown when there is an error while executing the command for the external program.

class OutputFileParsingError : public Scine::Utils::ExternalQC::Exception

#include <Exceptions.h>

Exception thrown for errors during output file parsing.

class ExternalProgram

#include <ExternalProgram.h>

This class allows for running external programs through SCINE.

This class is used by the ExternalQC calculators.

class GaussianCalculatorSettings : public Scine::Utils::Settings

#include <GaussianCalculatorSettings.h>

Settings for Gaussian calculations.

class GaussianInputFileCreator

#include <GaussianInputFileCreator.h>

This class creates Gaussian input files.

class GaussianOutputParser

#include <GaussianOutputParser.h>

This class parses information out of the Gaussian output file.

class OrcaCalculatorSettings : public Scine::Utils::Settings

#include <OrcaCalculatorSettings.h>

Settings for ORCA calculations.

class OrcaHessianOutputParser

#include <OrcaHessianOutputParser.h>

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

class OrcaInputFileCreator

#include <OrcaInputFileCreator.h>

This class creates ORCA input files.

class OrcaMainOutputParser

#include <OrcaMainOutputParser.h>

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

class EmptyStateException : public exception

#include <OrcaState.h>

Exception for the case that a state is requested which is empty.

class StateSavingException : public exception

#include <OrcaState.h>

Exception for a failure to save or load an ORCA state.

struct OrcaState : public State

#include <OrcaState.h>

Definition of a calculation state for ORCA calculations.

The calculation state is defined as a unique identifier. Only a string state is saved here.

namespace SettingsNames

Variables

constexpr const char *gaussianFilenameBase = "gaussian_filename_base"

constexpr const char *gaussianNumProcs = "gaussian_nprocs"

constexpr const char *orcaNumProcs = "orca_nprocs"

constexpr const char *orcaFilenameBase = "orca_filename_base"

constexpr const char *baseWorkingDirectory = "base_working_directory"

constexpr const char *externalQCMemory = "external_program_memory"

constexpr const char *deleteTemporaryFiles = "delete_tmp_files"