Révision 7 src/Extrapol_int.f90
Extrapol_int.f90 (revision 7) | ||
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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 |
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18 |
Atome, Nat, NGeomI, NCoord, NGeomF, OrderInv,NFroz,FrozAtoms,Align
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19 | 19 |
! IndZmat(Nat,5) |
20 | 20 |
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21 | 21 |
use Io_module |
... | ... | |
127 | 127 |
END DO |
128 | 128 |
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129 | 129 |
! We align this geometry with the original one |
130 |
! PFL 17/July/2006: only if we have more than 4 atoms. |
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131 |
IF (Nat.GE.4) THEN |
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130 |
! PFL 17/July/2006: only if we have more than 4 atoms. |
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131 |
! PFL 2013 Feb 27 ... or if the user asks for it |
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132 |
IF ((Nat.GE.4).OR.Align) THEN |
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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 |
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266 |
IF (Nat.GE.4) THEN
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267 |
IF ((Nat.GE.4).OR.Align) THEN
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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 |
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291 | 293 |
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292 | 294 |
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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
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343 |
IF ((Nat.GE.4).OR.Align) THEN
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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 |
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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 |
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387 |
if (debug) write(*,*) "Extrapol_int u,xgeom(NGeomI),s,dist,s-dist",u,xgeom(NGeomI),s,dist,s-dist
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386 | 388 |
! u=xgeom(NGeomI) |
387 | 389 |
s=s-dist |
388 | 390 |
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... | ... | |
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
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481 |
IF ((Nat.GE.4).OR.Align) THEN
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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 |
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