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| EAMInteractionType (RealType re, RealType alpha, RealType beta, RealType A, RealType B, RealType kappa, RealType lambda) |
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| EAMInteractionType (RealType re, RealType alpha, RealType A, RealType Ci, RealType Cj) |
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int | getNr () |
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RealType | getDr () |
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RealType | getRcut () |
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std::vector< RealType > | getPhi () |
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RealType | getRe () |
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RealType | getA () |
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RealType | getB () |
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RealType | getAlpha () |
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RealType | getBeta () |
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RealType | getKappa () |
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RealType | getLambda () |
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EAMiType | getInteractionType () |
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RealType | getCi () |
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RealType | getCj () |
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void | setLennardJones () |
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bool | isLennardJones () |
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void | setMorse () |
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bool | isMorse () |
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void | setMAW () |
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bool | isMAW () |
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void | setEAMTable () |
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bool | isEAMTable () |
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void | setEAMZhou () |
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bool | isEAMZhou () |
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void | setEAMOxides () |
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bool | isEAMOxides () |
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bool | isSC () |
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void | setSC () |
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bool | isMetal () |
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void | setRepulsivePower () |
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bool | isRepulsivePower () |
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void | setMie () |
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bool | isMie () |
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void | setBuckingham () |
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bool | isBuckingham () |
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void | setInversePowerSeries () |
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bool | isInversePowerSeries () |
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void | setAtomTypes (std::pair< AtomType *, AtomType * > ats) |
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std::pair< AtomType *, AtomType * > | getAtomTypes () |
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void | addProperty (std::shared_ptr< GenericData > genData) |
| Adds property into property map.
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void | removeProperty (const std::string &propName) |
| Removes property from PropertyMap by name.
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std::vector< std::string > | getPropertyNames () |
| Returns all names of properties.
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std::vector< std::shared_ptr< GenericData > > | getProperties () |
| Returns all of the properties in PropertyMap.
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std::shared_ptr< GenericData > | getPropertyByName (const std::string &propName) |
| Returns property.
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EAMInteractionType is one of the basic metallic interactions for representing the bonding in metallic solids.
The basic functional form has a non-pairwise density functional and a pair potential
\[ V = \sum_{i} F_i \left[\rho_i\right] + \sum_{i,j} \phi_{ij}(r_{ij}) \]
where the functional depends on a radially-decaying electron density,
\[ \rho_i = \sum_{j \neq i} \rho_{j}(r_{ij}) \]
Definition at line 67 of file EAMInteractionType.hpp.