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#ifdef __OPENMD_C |
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#ifndef __FMNMINTERACTIONS |
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#define __FMNMINTERACTIONS |
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|
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#define MNM_NUM_MNM_TYPES 4 |
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#define MNM_LENNARDJONES 1 |
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#define MNM_REPULSIVEMORSE 2 |
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#define MNM_SHIFTEDMORSE 3 |
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#define MNM_MAW 4 |
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|
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// dummy integer below is a workaround for |
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// a bug in the intel compiler, which can't |
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// seem to pack structs the same way on C and |
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// fortran. |
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|
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typedef struct{ |
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int MNMInteractionType; |
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int dummy; |
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int metal_atid; |
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int nonmetal_atid; |
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RealType R0; |
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RealType D0; |
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RealType beta0; |
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RealType betaH; |
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RealType ca1; |
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RealType cb1; |
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RealType sigma; |
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RealType epsilon; |
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} MNMtype; |
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|
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|
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#endif |
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#endif /*__OPENMD_C*/ |
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|
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#ifdef __FORTRAN90 |
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|
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INTEGER, PARAMETER:: MNM_NUM_MNM_TYPES = 4 |
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INTEGER, PARAMETER:: MNM_LENNARDJONES = 1 |
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INTEGER, PARAMETER:: MNM_REPULSIVEMORSE = 2 |
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INTEGER, PARAMETER:: MNM_SHIFTEDMORSE = 3 |
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INTEGER, PARAMETER:: MNM_MAW = 4 |
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|
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! dummy integer below is a workaround for |
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! a bug in the intel compiler, which does not |
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! seem to pack structs the same way on C and |
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! fortran. |
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|
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type :: MNMtype |
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SEQUENCE |
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integer :: MNMInteractionType |
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integer :: dummy |
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integer :: metal_atid |
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integer :: nonmetal_atid |
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real(kind=dp) :: R0 |
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real(kind=dp) :: D0 |
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real(kind=dp) :: beta0 |
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real(kind=dp) :: betaH |
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real(kind=dp) :: ca1 |
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real(kind=dp) :: cb1 |
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real(kind=dp) :: sigma |
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real(kind=dp) :: epsilon |
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end type MNMtype |
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|
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#endif |
