Révision 2 src/Path.f90
| Path.f90 (revision 2) | ||
|---|---|---|
| 1557 | 1557 |
END IF |
| 1558 | 1558 |
|
| 1559 | 1559 |
IOpt=0 |
| 1560 |
Call EgradPath(IOpt,Flag_Opt_Geom)
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|
| 1560 |
Call EgradPath(IOpt) |
|
| 1561 | 1561 |
|
| 1562 | 1562 |
if (debug) WRITE(*,*) "Calling Write_path, L1002, Path.f90, IOpt=",IOpt |
| 1563 | 1563 |
Call Write_path(IOpt) |
| ... | ... | |
| 2252 | 2252 |
|
| 2253 | 2253 |
! We have the new path, we calculate its energy and gradient |
| 2254 | 2254 |
|
| 2255 |
Call EgradPath(IOpt,Flag_Opt_Geom)
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|
| 2255 |
Call EgradPath(IOpt) |
|
| 2256 | 2256 |
!IF(IOPT .EQ. 10) Then |
| 2257 | 2257 |
! Print *, 'Stopping at my checkpoint.' |
| 2258 | 2258 |
! STOP !This is my temporary checkpoint. |
| ... | ... | |
| 2428 | 2428 |
END IF ! If (not.fini.).AND.(IOpt.LE.MaxCyc) |
| 2429 | 2429 |
END DO ! matches DO WHILE ((IOpt.LT.MaxCyc).AND.(.NOT.Fini)) |
| 2430 | 2430 |
|
| 2431 |
IF (PROG=="GAUSSIAN") THEN |
|
| 2432 |
DEALLOCATE(Gauss_paste) |
|
| 2433 |
DEALLOCATE(Gauss_root,Gauss_comment,Gauss_end,current) |
|
| 2434 |
END IF |
|
| 2431 |
! IF (PROG=="GAUSSIAN") THEN |
|
| 2432 |
! DEALLOCATE(Gauss_paste) |
|
| 2433 |
! DEALLOCATE(Gauss_root) |
|
| 2434 |
! DEALLOCATE(Gauss_comment) |
|
| 2435 |
! DEALLOCATE(Gauss_end) |
|
| 2436 |
! END IF |
|
| 2437 |
|
|
| 2435 | 2438 |
DEALLOCATE(XyzGeomF, IntCoordF) |
| 2436 | 2439 |
DEALLOCATE(XyzGeomI, IntCoordI) |
| 2437 | 2440 |
DEALLOCATE(XyzTangent,IntTangent) |
| ... | ... | |
| 2465 | 2468 |
previous => current ! make current point to new head |
| 2466 | 2469 |
END DO |
| 2467 | 2470 |
|
| 2468 |
DEALLOCATE(current) |
|
| 2471 |
|
|
| 2469 | 2472 |
END IF |
| 2470 | 2473 |
|
| 2471 | 2474 |
DEALLOCATE(GeomTmp, Hess, GradTmp) |
Formats disponibles : Unified diff