Revision 10 src/egrad_mopac.f90

egrad_mopac.f90 (revision 10)
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  ! This routines calculates the energy and the gradient of 
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  ! a molecule, using mopac 
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  use Path_module, only : Nat, renum,Order,OrderInv,AtName, Coord, ProgExe
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  use Path_module, only : Nat, renum,Order,OrderInv,AtName, Coord, ProgExe, &
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       FPBC, Lat_a, Lat_b, Lat_c, IPer
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  use Io_module
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  IMPLICIT NONE
......
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        WRITE(IOTMP,'(1X,A10,3(1X,F15.8))') Trim(AtName(Iat)),GeomCart(I,:)
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     END IF
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  END DO
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! If we have periodic boundaries, we have to print them
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  IF (FPBC) THEN
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     IF (IPER>=1) THEN
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        WRITE(IOTMP,'(1X," Tv ",3(1X,F15.8))') Lat_a(1:3)
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     END IF
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     IF (IPER>=2) THEN
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        WRITE(IOTMP,'(1X," Tv ",3(1X,F15.8))') Lat_b(1:3)
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     END IF
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     IF (IPER>=3) THEN
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        WRITE(IOTMP,'(1X," Tv ",3(1X,F15.8))') Lat_c(1:3)
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     END IF
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  END IF
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     WRITE(IOTMP,'(1X,A)') Trim(Mopac_EndGeom)
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