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,sdist",u,xgeom(NGeomI),s,dist,sdist 

387 
if (debug) write(*,*) "Extrapol_int u,xgeom(NGeomI),s,dist,sdist",u,xgeom(NGeomI),s,dist,sdist


386  388 
! u=xgeom(NGeomI) 
387  389 
s=sdist 
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