Révision 7 src/Extrapol_int.f90
| Extrapol_int.f90 (revision 7) | ||
|---|---|---|
| 15 | 15 |
! Default value of FAlign=.TRUE. |
| 16 | 16 |
use Path_module, only : NMaxPtPath, IntCoordI, Pi, IndZmat, XyzGeomF, & |
| 17 | 17 |
IntCoordF, IntTangent, Renum, Nom, Order, MassAt, SGeom, XyzGeomI, & |
| 18 |
Atome, Nat, NGeomI, NCoord, NGeomF, OrderInv,NFroz,FrozAtoms |
|
| 18 |
Atome, Nat, NGeomI, NCoord, NGeomF, OrderInv,NFroz,FrozAtoms,Align
|
|
| 19 | 19 |
! IndZmat(Nat,5) |
| 20 | 20 |
|
| 21 | 21 |
use Io_module |
| ... | ... | |
| 127 | 127 |
END DO |
| 128 | 128 |
|
| 129 | 129 |
! We align this geometry with the original one |
| 130 |
! PFL 17/July/2006: only if we have more than 4 atoms. |
|
| 131 |
IF (Nat.GE.4) THEN |
|
| 130 |
! PFL 17/July/2006: only if we have more than 4 atoms. |
|
| 131 |
! PFL 2013 Feb 27 ... or if the user asks for it |
|
| 132 |
IF ((Nat.GE.4).OR.Align) THEN |
|
| 132 | 133 |
! The rotation matrix MRot has INTENT(OUT) in subroutine rotation_matrix(...), |
| 133 | 134 |
! which is called in the CalcRmsd(...). |
| 134 | 135 |
! PFL 24 Nov 2008 -> |
| ... | ... | |
| 263 | 264 |
XYzTMP2(1,1), XYzTMP2(1,2),XYzTMP2(1,3)) |
| 264 | 265 |
END DO |
| 265 | 266 |
|
| 266 |
IF (Nat.GE.4) THEN
|
|
| 267 |
IF ((Nat.GE.4).OR.Align) THEN
|
|
| 267 | 268 |
! PFL 24 Nov 2008 -> |
| 268 | 269 |
! If we have frozen atoms we align only those ones. |
| 269 | 270 |
if (NFroz.GT.0) THEN |
| ... | ... | |
| 288 | 289 |
XYZTmp(I,J)=XyzTMP2(I,J) |
| 289 | 290 |
END DO |
| 290 | 291 |
END DO |
| 292 |
|
|
| 291 | 293 |
|
| 292 | 294 |
|
| 293 | 295 |
s=s+sqrt(ds) |
| ... | ... | |
| 338 | 340 |
WRITE(IOOUT,'(1X,I5)') Nat |
| 339 | 341 |
WRITE(IOOUT,*) "# Cartesian coord for Geometry ",IdxGeom,K |
| 340 | 342 |
! PFL 17/July/2006: only if we have more than 4 atoms. |
| 341 |
IF (Nat.GE.4) THEN
|
|
| 343 |
IF ((Nat.GE.4).OR.Align) THEN
|
|
| 342 | 344 |
! PFL 24 Nov 2008 -> |
| 343 | 345 |
! If we have frozen atoms we align only those ones. |
| 344 | 346 |
if (NFroz.GT.0) THEN |
| ... | ... | |
| 382 | 384 |
|
| 383 | 385 |
if (s>=0.9*dist) THEN |
| 384 | 386 |
if (debug) WRITE(*,*) "DBG Extrapol_int L383: Adding last geom" |
| 385 |
write(*,*) "Extrapol_int u,xgeom(NGeomI),s,dist,s-dist",u,xgeom(NGeomI),s,dist,s-dist |
|
| 387 |
if (debug) write(*,*) "Extrapol_int u,xgeom(NGeomI),s,dist,s-dist",u,xgeom(NGeomI),s,dist,s-dist
|
|
| 386 | 388 |
! u=xgeom(NGeomI) |
| 387 | 389 |
s=s-dist |
| 388 | 390 |
|
| ... | ... | |
| 476 | 478 |
WRITE(IOOUT,'(1X,I5)') Nat |
| 477 | 479 |
WRITE(IOOUT,*) "# Cartesian coord for Geometry ",IdxGeom,K |
| 478 | 480 |
! PFL 17/July/2006: only if we have more than 4 atoms. |
| 479 |
IF (Nat.GE.4) THEN
|
|
| 481 |
IF ((Nat.GE.4).OR.Align) THEN
|
|
| 480 | 482 |
! PFL 24 Nov 2008 -> |
| 481 | 483 |
! If we have frozen atoms we align only those ones. |
| 482 | 484 |
if (NFroz.GT.0) THEN |
Formats disponibles : Unified diff