4 |
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#define GEOMETRIC_MIXING_RULE 1 |
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#define ARITHMETIC_MIXING_RULE 2 |
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+ |
#define CUBIC_MIXING_RULE 3 |
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+ |
#define HHG_MIXING_RULE 4 |
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typedef struct{ |
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int DistanceMixingRule; |
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int EnergyMixingRule; |
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< |
double vdw14scale; |
14 |
< |
double electrostatic14scale; |
13 |
> |
RealType vdw14scale; |
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> |
RealType electrostatic14scale; |
15 |
> |
RealType GayBerneMu; |
16 |
> |
RealType GayBerneNu; |
17 |
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} ForceOptions; |
18 |
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19 |
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24 |
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25 |
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INTEGER, PARAMETER:: GEOMETRIC_MIXING_RULE = 1 |
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INTEGER, PARAMETER:: ARITHMETIC_MIXING_RULE = 2 |
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+ |
INTEGER, PARAMETER:: CUBIC_MIXING_RULE = 3 |
28 |
+ |
INTEGER, PARAMETER:: HHG_MIXING_RULE = 4 |
29 |
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30 |
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type :: ForceOptions |
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SEQUENCE |
33 |
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integer :: EnergyMixingRule |
34 |
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real(kind=dp) :: vdw14scale |
35 |
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real(kind=dp) :: electrostatic14scale |
36 |
+ |
real(kind=dp) :: GayBerneMu |
37 |
+ |
real(kind=dp) :: GayBerneNu |
38 |
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end type ForceOptions |
39 |
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40 |
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#endif |