Scine::Sparrow
5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Additional Inherited Members | |
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void | resizeLcaoMethodMatrices () |
void | resizeRealTimeMethodMembers () |
Parameters & Scine::Sparrow::nddo::MNDOMethod::getRawParameters | ( | ) |
Get reference to the class for raw MNDO parameters.
const Parameters & Scine::Sparrow::nddo::MNDOMethod::getRawParameters | ( | ) | const |
Get const reference to the class for raw MNDO parameters.
void Scine::Sparrow::nddo::MNDOMethod::readParameters | ( | const std::string & | parameterPath | ) |
Load the parameters from a file.
void Scine::Sparrow::nddo::MNDOMethod::saveParameters | ( | const std::string & | fileName | ) |
Save the parameters to a file.
void Scine::Sparrow::nddo::MNDOMethod::setStructure | ( | const Utils::AtomCollection & | atoms, |
std::string | parameterPath = "" |
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Deprecated! Initialize the method from a structure and a parameter file.