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/** |
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* @class ShiftedMorseInteractionType |
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* |
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< |
* ShiftedMorseInteractionType is one of the basic Metal-to-NonMetal interaction types. |
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> |
* ShiftedMorseInteractionType is one of the basic Metal-to-NonMetal |
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> |
* interaction types. |
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> |
* |
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* Formula is V = D0*exp(-beta0*(r-r0))*(exp(-beta0(r-r0)-2) |
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*/ |
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class ShiftedMorseInteractionType : public NonBondedInteractionType { |
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|
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public: |
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< |
|
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< |
ShiftedMorseInteractionType( RealType myD0, RealType myBeta0, RealType myR0) { |
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> |
|
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> |
ShiftedMorseInteractionType( RealType myD0, RealType myBeta0, |
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> |
RealType myR0) { |
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D0 = myD0; |
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< |
beta0 = myBeta0; |
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< |
r0 = myR0; |
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> |
beta0 = myBeta0; |
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> |
r0 = myR0; |
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} |
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|
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< |
virtual void tellFortran() { |
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> |
virtual void tellFortran(int atid1, int atid2) { |
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> |
mnmit.MNMInteractionType = MNM_SHIFTEDMORSE; |
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> |
mnmit.metal_atid = atid1; |
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> |
mnmit.nonmetal_atid = atid2; |
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> |
mnmit.R0 = r0; |
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> |
mnmit.D0 = D0; |
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> |
mnmit.beta0 = beta0; |
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> |
|
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addMNMInteraction(&mnmit); |
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} |
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– |
|
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– |
private: |
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|
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< |
RealType D0; |
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< |
RealType beta0; |
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< |
RealType r0; |
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< |
|
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> |
private: |
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> |
RealType D0; |
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> |
RealType beta0; |
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> |
RealType r0; |
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}; |
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} |
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#endif |
