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SUBROUTINE Extrapol_int(iopt,s,dist,x0,y0,z0,xgeom,Coef,XgeomF) |
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! This subroutine constructs the path, and if dist<>Infinity, it samples |
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! the path to obtain geometries. |
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! Basically, you call it twice: i) dist=infinity, it will calculate the length of the path |
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! ii) dist finite, it will give you the images you want along the path. |
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! |
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! For now, it gives equidistant geometries |
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! |
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|
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! Default value of FRot=.TRUE. |
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! Default value of NMaxPtPath = 1000 |
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! IntCoordI(:,:) ! (NGeomI,3*Nat-6) |
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! XyzGeomF(:,:,:) ! (NGeomF,3,Nat) |
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! Default value of FAlign=.TRUE. |
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|
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!---------------------------------------------------------------------- |
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! Copyright 2003-2014 Ecole Normale Supérieure de Lyon, |
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! Centre National de la Recherche Scientifique, |
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! Université Claude Bernard Lyon 1. All rights reserved. |
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! |
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! This work is registered with the Agency for the Protection of Programs |
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! as IDDN.FR.001.100009.000.S.P.2014.000.30625 |
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! |
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! Authors: P. Fleurat-Lessard, P. Dayal |
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! Contact: optnpath@gmail.com |
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! |
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! This file is part of "Opt'n Path". |
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! |
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! "Opt'n Path" is free software: you can redistribute it and/or modify |
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! it under the terms of the GNU Affero General Public License as |
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! published by the Free Software Foundation, either version 3 of the License, |
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! or (at your option) any later version. |
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! |
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! "Opt'n Path" is distributed in the hope that it will be useful, |
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! but WITHOUT ANY WARRANTY; without even the implied warranty of |
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! |
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! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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! GNU Affero General Public License for more details. |
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! |
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! You should have received a copy of the GNU Affero General Public License |
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! along with "Opt'n Path". If not, see <http://www.gnu.org/licenses/>. |
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! |
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! Contact The Office of Technology Licensing, valorisation@ens-lyon.fr, |
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! for commercial licensing opportunities. |
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!---------------------------------------------------------------------- |
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use Path_module, only : NMaxPtPath, IntCoordI, Pi, IndZmat, XyzGeomF, & |
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IntCoordF, IntTangent, Renum, Nom, Order, MassAt, SGeom, & |
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Atome, Nat, NGeomI, NCoord, NGeomF, OrderInv,NFroz,FrozAtoms,Align |
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! IndZmat(Nat,5) |
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use Io_module |
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IMPLICIT NONE |
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|
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REAL(KREAL), INTENT(OUT) :: s |
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! X0(Nat),Y0(Nat),Z0(Nat): reference geometry. |
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REAL(KREAL), INTENT(IN) :: dist,X0(Nat),Y0(Nat),Z0(Nat) |
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REAL(KREAL), INTENT(IN) :: Xgeom(NGeomI),Coef(NGeomI,NCoord) |
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! Iopt: Number of the cycles for the optimization |
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INTEGER(KINT), INTENT(IN) :: Iopt |
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REAL(KREAL), INTENT(OUT) :: XGeomF(NGeomF) |
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INTEGER(KINT) :: IdxGeom, I, J, K, Idx |
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REAL(KREAL) :: Rmsd,MRot(3,3), ds, u, v |
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REAL(KREAL) :: a_val, d |
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REAL(KREAL), ALLOCATABLE :: XyzTmp(:,:), XyzTmp2(:,:) ! (Nat,3) |
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REAL(KREAL), ALLOCATABLE :: ValZmat(:,:),DerInt(:) ! (Nat,3) |
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LOGICAL :: debug, print,printspline |
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LOGICAL, EXTERNAL :: valid |
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INTEGER(KINT) :: NSpline |
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CHARACTER(LCHARS) :: FileSpline,TmpChar |
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! LOGICAL :: FAlign=.FALSE., FRot=.FALSE. |
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! We will calculate the length of the path, in MW coordinates... |
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! this is done is a stupid way: we interpolate the zmatrix values, |
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! convert them into cartesian, weight the cartesian |
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! and calculate the evolution of the distance ! |
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! We have to follow the same procedure for every geometry |
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! so even for the first one, we have to convert it from zmat |
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! to cartesian ! |
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debug=valid("pathcreate")
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print=valid("printgeom")
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printspline=(valid("printspline").AND.(dist<=1e30))
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if (debug) Call Header("Entering Extrapol_int")
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|
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! We want 100 points along the interpolating path |
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NSpline=int(NMaxPtPath/100) |
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if (printspline) THEN |
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WRITE(TmpChar,'(I5)') Iopt |
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FileSpline=Trim(adjustL(PathName)) // '_spline.' // AdjustL(TRIM(TmpChar)) |
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OPEN(IOTMP,FILE=FileSpline) |
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|
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END IF |
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|
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ALLOCATE(XyzTmp(Nat,3),XyzTmp2(Nat,3),valzmat(Nat,3),DerInt(NCoord)) |
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IdxGeom=1 |
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|
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XYZTmp2(1,1)=0. |
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XYZTmp2(1,2)=0. |
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XYZTmp2(1,3)=0. |
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XYZTmp2(2,2)=0. |
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XYZTmp2(2,3)=0. |
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XYZTmp2(3,3)=0. |
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|
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valzmat=0. |
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valzmat(2,1)=IntCoordI(1,1) |
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valzmat(3,1)=IntCoordI(1,2) |
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valzmat(3,2)=IntCoordI(1,3)*180./Pi |
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Idx=4 |
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DO I=4,Nat |
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ValZmat(I,1)=IntCoordI(1,Idx) |
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Idx=Idx+1 |
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DO J=2,3 |
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ValZmat(I,J)=IntCoordI(1,Idx)*180./Pi |
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Idx=Idx+1 |
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END DO |
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END DO |
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|
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XyzTmp2(2,1)=valzmat(2,1) |
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d=valzmat(3,1) |
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a_val=valzmat(3,2)/180.*Pi |
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! write(*,*) "aval,pi",a_val,valzmat(3,2),pi |
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if (Nat.GE.3) THEN |
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if (IndZmat(3,2).EQ.1) THEN |
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XyzTmp2(3,1)=XYzTmp2(1,1)+d*cos(a_val) |
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ELSE |
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XyzTmp2(3,1)=XyzTmp2(2,1)-d*cos(a_val) |
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ENDIF |
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XyzTmp2(3,2)=d*sin(a_val) |
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ENDIF |
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! i=1 |
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! WRITE(*,*) 'TOTOCart:',i, (XYzTMP2(I,J),J=1,3) |
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! WRITE(*,*) 'TOTOZma:',i, (valzmat(I,J),J=1,3) |
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! i=2 |
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! WRITE(*,*) 'TOTOCart:',i, (XYzTMP2(I,J),J=1,3) |
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! WRITE(*,*) 'TOTOZma:',i, (valzmat(I,J),J=1,3) |
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! i=3 |
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! WRITE(*,*) 'TOTOCart:',i, (XYzTMP2(I,J),J=1,3) |
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! WRITE(*,*) 'TOTOZma:',i, (valzmat(I,J),J=1,3) |
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|
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DO i=4,Nat |
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call ConvertZmat_cart(i,IndZmat,valzmat, & |
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XYzTMP2(1,1), XYzTMP2(1,2),XYzTMP2(1,3)) |
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! WRITE(*,*) 'TOTOZma:',i,IndZmat(I,1), & |
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! (IndZmat(I,J+1),valzmat(I,J),J=1,3) |
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! WRITE(*,*) 'TOTOCart:',i, (XYzTMP2(I,J),J=1,3) |
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END DO |
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|
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! We align this geometry with the original one |
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! PFL 17/July/2006: only if we have more than 4 atoms. |
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! PFL 2013 Feb 27 ... or if the user asks for it |
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IF ((Nat.GE.4).OR.Align) THEN |
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! The rotation matrix MRot has INTENT(OUT) in subroutine rotation_matrix(...), |
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! which is called in the CalcRmsd(...). |
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! PFL 24 Nov 2008 -> |
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! If we have frozen atoms we align only those ones. |
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if (NFroz.GT.0) THEN |
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Call AlignPartial(Nat,x0,y0,z0, & |
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xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
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FrozAtoms,MRot) |
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ELSE |
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Call CalcRmsd(Nat, x0,y0,z0, & |
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xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
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MRot,rmsd,.TRUE.,.TRUE.) |
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END IF |
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! <- PFL 24 Nov 2008 |
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END IF |
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|
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XyzGeomF(IdxGeom,:,:)=Reshape(XyzTmp2(:,:),(/3,Nat/),ORDER=(/2,1/)) |
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IntCoordF(IdxGeom,:)=IntCoordI(1,:) |
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|
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! We calculate the first derivatives |
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u=0.d0 |
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DO Idx=1,NCoord |
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call splintder(u,v,DerInt(iDX),NGeomI,xgeom(1),IntCoordI(1,Idx),Coef(1,Idx)) |
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END DO |
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IntTangent(IdxGeom,:)=DerInt |
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|
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if (print.AND.(Dist.LE.1e20)) THEN |
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WRITE(IOOUT,'(1X,I5)') Nat |
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WRITE(IOOUT,*) "# Cartesian Coordinates for geom",IdxGeom |
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DO i=1,Nat |
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If (Renum) THEN |
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WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)), & |
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(XyzTmp2(Order(I),J),J=1,3) |
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ELSE |
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WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(OrderInv(I))), & |
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(XyzTmp2(I,J),J=1,3) |
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END IF |
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END DO |
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END IF |
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|
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! We initialize the first geometry |
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! PFL 26 Nov 2008 -> |
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! Now, I copy XyzTmp2 into XyzTmp because XyzTmp2 has been aligned |
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! with the reference geometry |
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|
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XyzTmp=XyzTmp2 |
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|
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! XyzTmp(1,1)=0. |
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! XyzTmp(1,2)=0. |
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! XyzTmp(1,3)=0. |
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! XyzTmp(2,2)=0. |
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! XyzTmp(2,3)=0. |
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! XyzTmp(3,3)=0. |
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|
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! XyzTmp(2,1)=valzmat(2,1) |
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! d=valzmat(3,1) |
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! a_val=valzmat(3,2)/180.*Pi |
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|
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! if (Nat.GE.3) THEN |
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! if (IndZmat(3,2).EQ.1) THEN |
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! XyzTmp(3,1)=XYzTmp(1,1)+d*cos(a_val) |
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! ELSE |
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! XyzTmp(3,1)=XyzTmp(2,1)-d*cos(a_val) |
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! ENDIF |
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! XyzTmp(3,2)=d*sin(a_val) |
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! ENDIF |
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|
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! DO i=4,Nat |
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! call ConvertZmat_cart(i,IndZmat,valzmat, & |
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! XYzTMP(1,1), XYzTMP(1,2),XYzTMP(1,3)) |
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! END DO |
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|
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! <- PFL 26 Nov 2008 |
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|
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s=0. |
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if (printspline) THEN |
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SELECT CASE (Nat) |
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CASE(2) |
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WRITE(IOTMP,'(15(1X,F10.5))') s,valzmat(2,1) |
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CASE (3) |
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WRITE(IOTMP,'(15(1X,F10.5))') s,valzmat(2,1),valzmat(3,1:2) |
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CASE(4:) |
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WRITE(IOTMP,'(15(1X,F10.5))') s,valzmat(2,1),valzmat(3,1:2),valzmat(4:Nat,1:3) |
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END SELECT |
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END IF |
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valzmat=0.d0 |
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|
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DO K=1,NMaxPtPath |
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u=real(K)/NMaxPtPath*(NGeomI-1.) |
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|
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XYZTmp2(1,1)=0. |
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XYZTmp2(1,2)=0. |
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XYZTmp2(1,3)=0. |
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XYZTmp2(2,2)=0. |
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XYZTmp2(2,3)=0. |
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XYZTmp2(3,3)=0. |
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|
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! We generate the interpolated Zmatrix |
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call splintder(u,v,DerInt(1),NGeomI,xgeom(1),IntCoordI(1,1),Coef(1,1)) |
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valzmat(2,1)=v |
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call splintder(u,v,DerInt(2),NGeomI,xgeom(1),IntCoordI(1,2),Coef(1,2)) |
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valzmat(3,1)=v |
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call splintder(u,v,DerInt(3),NGeomI,xgeom(1),IntCoordI(1,3),Coef(1,3)) |
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valzmat(3,2)=v*180./Pi |
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Idx=4 |
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DO I=4,Nat |
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call splintder(u,v,DerInt(Idx),NGeomI,xgeom(1),IntCoordI(1,Idx),Coef(1,Idx)) |
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valzmat(I,1)=v |
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Idx=Idx+1 |
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DO J=2,3 |
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call splintder(u,v,DerInt(Idx),NGeomI,xgeom(1),IntCoordI(1,Idx),Coef(1,Idx)) |
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valzmat(I,J)=v*180./pi |
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Idx=Idx+1 |
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END DO |
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END DO ! matches DO I=4,Nat |
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|
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! We convert it into Cartesian coordinates |
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XyzTmp2(2,1)=valzmat(2,1) |
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d=valzmat(3,1) |
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a_val=valzmat(3,2)/180.*Pi |
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if (Nat.GE.3) THEN |
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if (IndZmat(3,2).EQ.1) THEN |
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XyzTmp2(3,1)=XYzTmp2(1,1)+d*cos(a_val) |
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ELSE |
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XyzTmp2(3,1)=XyzTmp2(2,1)-d*cos(a_val) |
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ENDIF |
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XyzTmp2(3,2)=d*sin(a_val) |
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ENDIF |
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|
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DO I=4,Nat |
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call ConvertZmat_cart(I,IndZmat,valzmat, & |
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XYzTMP2(1,1), XYzTMP2(1,2),XYzTMP2(1,3)) |
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END DO |
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|
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IF ((Nat.GE.4).OR.Align) THEN |
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! PFL 24 Nov 2008 -> |
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! If we have frozen atoms we align only those ones. |
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if (NFroz.GT.0) THEN |
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Call AlignPartial(Nat,x0,y0,z0, & |
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xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
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FrozAtoms,MRot) |
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ELSE |
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! PFL 26 Nov 2008! |
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! Note to myself: in Extrapol_cart we always align on x0,y0,z0 but here |
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! we align on the previous geom... what is the best ? Is there a difference ? |
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Call CalcRmsd(Nat, XyzTmp(1:Nat,1),XyzTmp(1:Nat,2),XyzTmp(1:Nat,3), & |
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xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
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MRot,rmsd,.TRUE.,.TRUE.) |
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END IF |
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! <- PFL 24 Nov 2008 |
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END IF |
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|
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ds=0. |
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DO I=1,Nat |
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DO J=1,3 |
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ds=ds+MassAt(I)*(XYZTMp2(I,J)-XYZTmp(I,J))**2 |
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XYZTmp(I,J)=XyzTMP2(I,J) |
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END DO |
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END DO |
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|
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|
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|
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s=s+sqrt(ds) |
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|
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if ((printspline).AND.(MOD(K,NSpline).EQ.0)) THEN |
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SELECT CASE (Nat) |
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CASE(2) |
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WRITE(IOTMP,'(15(1X,F10.5))') s,valzmat(2,1) |
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CASE (3) |
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WRITE(IOTMP,'(15(1X,F10.5))') s,valzmat(2,1),valzmat(3,1:2) |
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CASE(4:) |
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WRITE(IOTMP,'(15(1X,F10.5))') s,valzmat(2,1),valzmat(3,1:2),valzmat(4:Nat,1:3) |
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END SELECT |
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END IF |
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|
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! if (debug) WRITE(*,*) "Debug u,s,dist",u,s,dist |
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if (s>=dist) THEN |
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if (debug) THEN |
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WRITE(*,*) "DBG Zmat",s |
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WRITE(*,'(1X,I5)') IndZmat(1,1) |
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WRITE(*,'(1X,I5,I5,1X,F10.4)') IndZmat(2,1),IndZmat(2,2),valzmat(2,1) |
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WRITE(*,'(1X,I5,2(I5,1X,F10.4))') IndZmat(3,1),IndZmat(3,2),valzmat(3,1) & |
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,IndZmat(3,3),valzmat(3,2) |
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DO I=4,Nat |
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WRITE(*,'(1X,I5,3(I5,1X,F10.4))') IndZmat(I,1),IndZmat(I,2),valzmat(I,1) & |
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,IndZmat(I,3),valzmat(I,2),IndZmat(I,4),valzmat(I,3) |
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END DO |
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END IF ! matches if (debug) THEN |
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|
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s=s-dist |
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IdxGeom=IdxGeom+1 |
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SGeom(IdxGeom)=s+IdxGeom*dist |
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XgeomF(IdxGeom)=u |
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XyzGeomF(IdxGeom,:,:)=Reshape(XyzTmp2(:,:),(/3,Nat/),ORDER=(/2,1/)) |
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IntCoordF(IdxGeom,1)=valzmat(2,1) |
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IntCoordF(IdxGeom,2)=valzmat(3,1) |
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IntCoordF(IdxGeom,3)=valzmat(3,2)/180.*Pi |
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Idx=4 |
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DO I=4,Nat |
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IntCoordF(IdxGeom,Idx)=valzmat(I,1) |
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IntCoordF(IdxGeom,Idx+1)=valzmat(I,2)/180.*Pi |
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IntCoordF(IdxGeom,Idx+2)=valzmat(I,3)/180.*Pi |
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Idx=Idx+3 |
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END DO |
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IntTangent(IdxGeom,:)=DerInt |
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|
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if (print) THEN |
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WRITE(IOOUT,'(1X,I5)') Nat |
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WRITE(IOOUT,*) "# Cartesian coord for Geometry ",IdxGeom,K |
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! PFL 17/July/2006: only if we have more than 4 atoms. |
| 376 |
IF ((Nat.GE.4).OR.Align) THEN |
| 377 |
! PFL 24 Nov 2008 -> |
| 378 |
! If we have frozen atoms we align only those ones. |
| 379 |
if (NFroz.GT.0) THEN |
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Call AlignPartial(Nat,x0,y0,z0, & |
| 381 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
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FrozAtoms,MRot) |
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ELSE |
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Call CalcRmsd(Nat, x0,y0,z0, & |
| 385 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
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MRot,rmsd,.TRUE.,.TRUE.) |
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END IF |
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! <- PFL 24 Nov 2008 |
| 389 |
|
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END IF |
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|
| 392 |
DO I=1,Nat |
| 393 |
If (Renum) THEN |
| 394 |
WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)), & |
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(XyzTmp2(Order(I),J),J=1,3) |
| 396 |
ELSE |
| 397 |
WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(OrderInv(I))), & |
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(XyzTmp2(I,J),J=1,3) |
| 399 |
END IF |
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END DO |
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|
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END IF ! matches if (print) THEN |
| 403 |
END IF ! matches if (s>=dist) THEN |
| 404 |
END DO ! matches DO K=1,NMaxPtPath, Is it correct?? |
| 405 |
|
| 406 |
|
| 407 |
if (printspline) THEN |
| 408 |
SELECT CASE (Nat) |
| 409 |
CASE(2) |
| 410 |
WRITE(IOTMP,'(15(1X,F10.5))') s,valzmat(2,1) |
| 411 |
CASE (3) |
| 412 |
WRITE(IOTMP,'(15(1X,F10.5))') s,valzmat(2,1),valzmat(3,1:2) |
| 413 |
CASE(4:) |
| 414 |
WRITE(IOTMP,'(15(1X,F10.5))') s,valzmat(2,1),valzmat(3,1:2),valzmat(4:Nat,1:3) |
| 415 |
END SELECT |
| 416 |
END IF |
| 417 |
|
| 418 |
if (s>=0.9*dist) THEN |
| 419 |
if (debug) WRITE(*,*) "DBG Extrapol_int L383: Adding last geom" |
| 420 |
if (debug) write(*,*) "Extrapol_int u,xgeom(NGeomI),s,dist,s-dist",u,xgeom(NGeomI),s,dist,s-dist |
| 421 |
! u=xgeom(NGeomI) |
| 422 |
s=s-dist |
| 423 |
|
| 424 |
|
| 425 |
! ! We generate the interpolated Zmatrix |
| 426 |
! call splintder(u,v,DerInt(1),NGeomI,xgeom(1),IntCoordI(1,1),Coef(1,1)) |
| 427 |
! valzmat(2,1)=v |
| 428 |
! call splintder(u,v,DerInt(2),NGeomI,xgeom(1),IntCoordI(1,2),Coef(1,2)) |
| 429 |
! valzmat(3,1)=v |
| 430 |
! call splintder(u,v,DerInt(3),NGeomI,xgeom(1),IntCoordI(1,3),Coef(1,3)) |
| 431 |
! valzmat(3,2)=v*180./Pi |
| 432 |
! Idx=4 |
| 433 |
! DO I=4,Nat |
| 434 |
! call splintder(u,v,DerInt(Idx),NGeomI,xgeom(1),IntCoordI(1,Idx),Coef(1,Idx)) |
| 435 |
! valzmat(I,1)=v |
| 436 |
! Idx=Idx+1 |
| 437 |
! DO J=2,3 |
| 438 |
! call splintder(u,v,DerInt(Idx),NGeomI,xgeom(1),IntCoordI(1,Idx),Coef(1,Idx)) |
| 439 |
! valzmat(I,J)=v*180./pi |
| 440 |
! Idx=Idx+1 |
| 441 |
! END DO |
| 442 |
! END DO ! matches DO I=4,Nat |
| 443 |
|
| 444 |
! ! We convert it into Cartesian coordinates |
| 445 |
! XyzTmp2(2,1)=valzmat(2,1) |
| 446 |
! d=valzmat(3,1) |
| 447 |
! a_val=valzmat(3,2)/180.*Pi |
| 448 |
! if (Nat.GE.3) THEN |
| 449 |
! if (IndZmat(3,2).EQ.1) THEN |
| 450 |
! XyzTmp2(3,1)=XYzTmp2(1,1)+d*cos(a_val) |
| 451 |
! ELSE |
| 452 |
! XyzTmp2(3,1)=XyzTmp2(2,1)-d*cos(a_val) |
| 453 |
! ENDIF |
| 454 |
! XyzTmp2(3,2)=d*sin(a_val) |
| 455 |
! ENDIF |
| 456 |
|
| 457 |
! DO I=4,Nat |
| 458 |
! call ConvertZmat_cart(I,IndZmat,valzmat, & |
| 459 |
! XYzTMP2(1,1), XYzTMP2(1,2),XYzTMP2(1,3)) |
| 460 |
! END DO |
| 461 |
|
| 462 |
! IF (Nat.GE.4) THEN |
| 463 |
! ! PFL 24 Nov 2008 -> |
| 464 |
! ! If we have frozen atoms we align only those ones. |
| 465 |
! if (NFroz.GT.0) THEN |
| 466 |
! Call AlignPartial(Nat,x0,y0,z0, & |
| 467 |
! xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 468 |
! FrozAtoms,MRot) |
| 469 |
! ELSE |
| 470 |
! ! PFL 26 Nov 2008! |
| 471 |
! ! Note to myself: in Extrapol_cart we always align on x0,y0,z0 but here |
| 472 |
! ! we align on the previous geom... what is the best ? Is there a difference ? |
| 473 |
! Call CalcRmsd(Nat, XyzTmp(1:Nat,1),XyzTmp(1:Nat,2),XyzTmp(1:Nat,3), & |
| 474 |
! xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 475 |
! MRot,rmsd,.TRUE.,.TRUE.) |
| 476 |
! END IF |
| 477 |
! ! <- PFL 24 Nov 2008 |
| 478 |
! END IF |
| 479 |
|
| 480 |
IdxGeom=IdxGeom+1 |
| 481 |
|
| 482 |
|
| 483 |
|
| 484 |
IF (IdxGeom.GT.NGeomF) THEN |
| 485 |
WRITE(IOOUT,*) "!!! ERROR in Extrapol_int !!!!" |
| 486 |
WRITE(IOOUT,*) "Too many structures. Increase NMaxPath" |
| 487 |
WRITE(*,*) "** PathCreate ***" |
| 488 |
WRITE(*,*) "Distribution of points along the path is wrong." |
| 489 |
WRITE(*,*) "Increase value of NMaxPtPath in the input file" |
| 490 |
WRITE(*,*) "Present value is:", NMaxPtPath |
| 491 |
STOP |
| 492 |
END IF |
| 493 |
|
| 494 |
SGeom(IdxGeom)=s+IdxGeom*dist |
| 495 |
XgeomF(IdxGeom)=min(u,NGeomI-1.d0) |
| 496 |
XyzGeomF(IdxGeom,:,:)=Reshape(XyzTmp2(:,:),(/3,Nat/),ORDER=(/2,1/)) |
| 497 |
! XyzGeomF(IdxGeom,:,:)=XyzTmp2(:,:) |
| 498 |
IntCoordF(IdxGeom,1)=valzmat(2,1) |
| 499 |
IntCoordF(IdxGeom,2)=valzmat(3,1) |
| 500 |
IntCoordF(IdxGeom,3)=valzmat(3,2)/180.*Pi |
| 501 |
Idx=4 |
| 502 |
DO I=4,Nat |
| 503 |
IntCoordF(IdxGeom,Idx)=valzmat(I,1) |
| 504 |
IntCoordF(IdxGeom,Idx+1)=valzmat(I,2)/180.*Pi |
| 505 |
IntCoordF(IdxGeom,Idx+2)=valzmat(I,3)/180.*Pi |
| 506 |
Idx=Idx+3 |
| 507 |
END DO |
| 508 |
IntTangent(IdxGeom,:)=DerInt |
| 509 |
|
| 510 |
if (print) THEN |
| 511 |
WRITE(IOOUT,'(1X,I5)') Nat |
| 512 |
WRITE(IOOUT,*) "# Cartesian coord for Geometry ",IdxGeom,K |
| 513 |
! PFL 17/July/2006: only if we have more than 4 atoms. |
| 514 |
IF ((Nat.GE.4).OR.Align) THEN |
| 515 |
! PFL 24 Nov 2008 -> |
| 516 |
! If we have frozen atoms we align only those ones. |
| 517 |
if (NFroz.GT.0) THEN |
| 518 |
Call AlignPartial(Nat,x0,y0,z0, & |
| 519 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 520 |
FrozAtoms,MRot) |
| 521 |
ELSE |
| 522 |
Call CalcRmsd(Nat, x0,y0,z0, & |
| 523 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 524 |
MRot,rmsd,.TRUE.,.TRUE.) |
| 525 |
END IF |
| 526 |
! <- PFL 24 Nov 2008 |
| 527 |
END IF |
| 528 |
|
| 529 |
DO I=1,Nat |
| 530 |
If (Renum) THEN |
| 531 |
WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)), & |
| 532 |
(XyzTmp2(Order(I),J),J=1,3) |
| 533 |
ELSE |
| 534 |
WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(OrderInv(I))), & |
| 535 |
(XyzTmp2(I,J),J=1,3) |
| 536 |
END IF |
| 537 |
END DO ! matches DO I=1,Nat |
| 538 |
END IF ! matches if (print) THEN |
| 539 |
END IF ! matches if (s>=0.9*dist) THEN |
| 540 |
|
| 541 |
if (debug) WRITE(*,*) 's final =',s |
| 542 |
|
| 543 |
DEALLOCATE(XyzTmp,XyzTmp2,valzmat) |
| 544 |
|
| 545 |
if (printspline) CLOSE(IOTMP) |
| 546 |
|
| 547 |
if (debug) Call Header("Extrapol_int Over")
|
| 548 |
|
| 549 |
|
| 550 |
END SUBROUTINE EXTRAPOL_INT |