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implicit none |
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53 |
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PRIVATE |
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+ |
#define __FORTRAN90 |
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+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
56 |
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57 |
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logical, save :: gb_pair_initialized = .false. |
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real(kind=dp), save :: gb_sigma |
408 |
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409 |
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if (do_pot) then |
410 |
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#ifdef IS_MPI |
411 |
< |
pot_row(GAYBERNE_POT,atom1) = pot_row(GAYBERNE_POT,atom1) + 2.0d0*eps*R126*sw |
412 |
< |
pot_col(GAYBERNE_POT,atom2) = pot_col(GAYBERNE_POT,atom2) + 2.0d0*eps*R126*sw |
411 |
> |
pot_row(VDW_POT,atom1) = pot_row(VDW_POT,atom1) + 2.0d0*eps*R126*sw |
412 |
> |
pot_col(VDW_POT,atom2) = pot_col(VDW_POT,atom2) + 2.0d0*eps*R126*sw |
413 |
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#else |
414 |
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pot = pot + 4.0*eps*R126*sw |
415 |
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#endif |