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.
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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.
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namespace
Utils
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namespace
ExternalQC
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class
OrcaCalculatorSettings
: public Scine::Utils::Settings - #include <OrcaCalculatorSettings.h>
Settings for ORCA calculations.
Public Functions
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void
addMolecularCharge
(UniversalSettings::DescriptorCollection &settings)¶
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void
addSpinMultiplicity
(UniversalSettings::DescriptorCollection &settings)¶
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void
addSelfConsistenceCriterion
(UniversalSettings::DescriptorCollection &settings)¶
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void
addMaxIterations
(UniversalSettings::DescriptorCollection &settings)¶
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void
addMethod
(UniversalSettings::DescriptorCollection &settings)¶
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void
addBasisSet
(UniversalSettings::DescriptorCollection &settings)¶
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void
addOrcaNumProcs
(UniversalSettings::DescriptorCollection &settings)¶
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void
addOrcaFilenameBase
(UniversalSettings::DescriptorCollection &settings)¶
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void
addBaseWorkingDirectory
(UniversalSettings::DescriptorCollection &settings)¶
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void
addMemoryForOrca
(UniversalSettings::DescriptorCollection &settings)¶
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void
addDeleteTemporaryFilesOption
(UniversalSettings::DescriptorCollection &settings)¶
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OrcaCalculatorSettings
() Constructor that populates the OrcaCalculatorSettings.
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void
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namespace
SettingsNames
Variables
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constexpr const char *
orcaNumProcs
= "orca_nprocs"¶
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constexpr const char *
orcaFilenameBase
= "orca_filename_base"¶
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constexpr const char *
baseWorkingDirectory
= "base_working_directory"¶
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constexpr const char *
externalQCMemory
= "external_program_memory"¶
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constexpr const char *
deleteTemporaryFiles
= "delete_tmp_files"¶
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constexpr const char *
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class
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namespace
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namespace