Expand description
DFTD3 interface (safe wrapper).
Structs§
- DFTD3
Model - DFTD3 dispersion model.
- DFTD3
Modified Rational Damping Param - Modified version of the rational damping parameters.
- DFTD3
Modified Rational Damping Param Builder - Builder for
DFTD3ModifiedRationalDampingParam. - DFTD3
Modified Zero Damping Param - Modified zero damping function for DFT-D3.
- DFTD3
Modified Zero Damping Param Builder - Builder for
DFTD3ModifiedZeroDampingParam. - DFTD3
Optimized Power Damping Param - Optimized power version of the rational damping parameters.
- DFTD3
Optimized Power Damping Param Builder - Builder for
DFTD3OptimizedPowerDampingParam. - DFTD3
Output - DFTD3 returned result.
- DFTD3
Pairwise Output - DFTD3 pairwise returned result.
- DFTD3
Param - Basic struct for damping parameters, representing a parametrization of a DFT-D3 method.
- DFTD3
Rational Damping Param - Rational damping function for DFT-D3.
- DFTD3
Rational Damping Param Builder - Builder for
DFTD3RationalDampingParam. - DFTD3
Structure - Molecular structure data.
- DFTD3
Zero Damping Param - Original DFT-D3 damping function with variant.
- DFTD3
Zero Damping Param Builder - Builder for
DFTD3ZeroDampingParam.
Enums§
- DFTD3
Error - DFTD3 error class.
Traits§
- DFTD3
Load ParamAPI - Trait for loading damping parameters.
- DFTD3
ParamAPI - Trait for damping parameters by custom parameters.
Functions§
- dftd3_
get_ api_ version - Get the version of the DFTD3 library.
- dftd3_
get_ api_ version_ compact - Get the version of the DFTD3 library in list of integers (major, minor, patch).
- dftd3_
load_ param - Load damping parameters by xc-functional and DFT-D3 versions.
- dftd3_
load_ param_ f - Load damping parameters by functional and DFT-D3 versions.