root / src / Calc_mixed_frag.f90
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SUBROUTINE Calc_mixed_frag(na,atome,ind_zmat,val_zmat,x,y,z, & |
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r_cov,fact,frozen,cart,ncart) |
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|
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! |
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! This second version enables the user to freeze some atoms |
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! the frozen atoms indices are listed in the frozen array. |
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! |
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! The idea is surely too stupid to work all the time... but here it is |
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! we first construct the zmat using only the frozen atoms, and then |
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! we add the other atoms on top of the first ones... |
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! |
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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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|
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Use Path_module, only : max_Z, NMaxL, Nom |
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Use Io_module |
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|
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IMPLICIT NONE |
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|
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! Parameters of the subroutine |
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! na: number of atoms in the system |
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integer(KINT) :: na |
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! atome: Mass number of the atoms of the system |
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integer(KINT) :: atome(na) |
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! ind_zmat: for "zmat" atoms contains the indices of reference atoms |
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integer(KINT) :: ind_zmat(Na,5) |
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INTEGER(KINT) :: idx_zmat(NA) |
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real(KREAL) :: x(Na),y(Na),z(Na),fact |
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real(KREAL) :: val_zmat(Na,3) |
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real(KREAL) :: r_cov(0:Max_Z) |
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|
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CHARACTER(5) :: AtName |
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|
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! Frozen contains the indices of frozen atoms |
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INTEGER(KINT) Frozen(*),Cart(*),NFroz,NCart |
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LOGICAL, ALLOCATABLE :: FCart(:) ! Na |
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INTEGER(KINT), ALLOCATABLE :: AtCart(:) !Na |
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INTEGER(KINT), ALLOCATABLE :: FrozDist(:) ! na |
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INTEGER(KINT) NbFrag,IdxFrag |
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INTEGER(KINT), ALLOCATABLE :: Fragment(:),NbAtFrag(:) !na |
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INTEGER(KINT), ALLOCATABLE :: FragAt(:,:) !na,na |
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INTEGER(KINT), ALLOCATABLE :: FrozFrag(:,:) !na,3 |
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INTEGER(KINT), ALLOCATABLE :: FrozBlock(:,:) !(na,0:na) |
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REAL(KREAL), ALLOCATABLE :: DistFroz(:) !na |
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|
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INTEGER(KINT) :: IdxCaFaire, IAfaire |
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INTEGER(KINT), ALLOCATABLE :: LIAISONS(:,:) ! (Na,0:NMaxL) |
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INTEGER(KINT), ALLOCATABLE :: LiaisonsBis(:,:) ! (Na,0:NMaxL) |
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INTEGER(KINT), ALLOCATABLE :: LiaisonsIni(:,:) ! (Na,0:NMaxL) |
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INTEGER(KINT), ALLOCATABLE :: CAFaire(:) ! (Na) |
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|
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|
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real(KREAL) :: vx1,vy1,vz1,norm1 |
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real(KREAL) :: vx2,vy2,vz2,norm2 |
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real(KREAL) :: vx3,vy3,vz3,norm3 |
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real(KREAL) :: vx4,vy4,vz4,norm4 |
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real(KREAL) :: vx5,vy5,vz5,norm5 |
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real(KREAL) :: val, val_d, d |
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Logical Debug,DebugGaussian |
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LOGICAL, ALLOCATABLE :: DejaFait(:),FCaf(:) !(na) |
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Logical, ALLOCATABLE :: FrozAt(:) !T if this atom is frozen |
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|
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|
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|
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INTEGER(KINT) :: I, J, n1, n2, n3, n4, IAt, IL, JL, IFrag, ITmp |
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INTEGER(KINT) :: I3, I1, Ip, IFragFroz, IBeg |
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INTEGER(KINT) :: I0, Izm, JAt,Izm0,Idx |
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|
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REAL(KREAL) :: Pi, Sang |
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|
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INTERFACE |
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function valid(string) result (isValid) |
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CHARACTER(*), intent(in) :: string |
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logical :: isValid |
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END function VALID |
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|
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FUNCTION angle(v1x,v1y,v1z,norm1,v2x,v2y,v2z,norm2) |
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use Path_module, only : Pi,KINT, KREAL |
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real(KREAL) :: v1x,v1y,v1z,norm1 |
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real(KREAL) :: v2x,v2y,v2z,norm2 |
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real(KREAL) :: angle |
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END FUNCTION ANGLE |
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|
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FUNCTION SinAngle(v1x,v1y,v1z,norm1,v2x,v2y,v2z,norm2) |
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use Path_module, only : Pi,KINT, KREAL |
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real(KREAL) :: v1x,v1y,v1z,norm1 |
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real(KREAL) :: v2x,v2y,v2z,norm2 |
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real(KREAL) :: SinAngle |
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END FUNCTION SINANGLE |
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|
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|
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FUNCTION angle_d(v1x,v1y,v1z,norm1,v2x,v2y,v2z,norm2,v3x,v3y,v3z,norm3) |
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use Path_module, only : Pi,KINT, KREAL |
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real(KREAL) :: v1x,v1y,v1z,norm1 |
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real(KREAL) :: v2x,v2y,v2z,norm2 |
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real(KREAL) :: v3x,v3y,v3z,norm3 |
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real(KREAL) :: angle_d,ca,sa |
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END FUNCTION ANGLE_D |
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|
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END INTERFACE |
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|
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Pi=dacos(-1.d0) |
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debug=valid("calc_mixed_frag")
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debugGaussian=valid("zmat_gaussian")
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|
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if (debug) Call Header("Entering Calc_mixed_frag")
|
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if (na.le.2) THEN |
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WRITE(*,*) "I do not work for less than 2 atoms :-p" |
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RETURN |
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END IF |
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|
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ALLOCATE(FrozDist(Na),Fragment(na), NbAtFrag(na),FragAt(na,na)) |
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ALLOCATE(FCart(Na),AtCart(Na)) |
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ALLOCATE(FrozFrag(na,3), FrozBlock(na,0:na)) |
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ALLOCATE(DistFroz(na),Liaisons(na,0:NMaxL)) |
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ALLOCATE(LiaisonsBis(na,0:NMaxL),LiaisonsIni(na,0:NMaxL)) |
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ALLOCATE(CaFaire(na+1),DejaFait(Na),FCaf(na),FrozAt(na)) |
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|
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Ind_Zmat=0 |
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|
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! Putting cart+frozen atoms into cart array |
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FCart=.FALSE. |
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NCart=0 |
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Idx=1 |
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DO WHILE (Frozen(Idx).NE.0) |
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If (Frozen(Idx).LT.0) THEN |
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DO I=Frozen(Idx-1),abs(Frozen(Idx)) |
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IF (.NOT.FCart(I)) THEN |
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NCart=NCart+1 |
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AtCart(NCart)=I |
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FCart(I)=.TRUE. |
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END IF |
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END DO |
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ELSEIF (.NOT.FCart(Frozen(Idx))) THEN |
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FCart(Frozen(Idx))=.TRUE. |
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NCart=NCart+1 |
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AtCart(NCart)=Frozen(Idx) |
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END IF |
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Idx=Idx+1 |
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END DO |
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NFroz=NCart |
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Idx=1 |
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DO WHILE (Cart(Idx).NE.0) |
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If (Cart(Idx).LT.0) THEN |
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DO I=Cart(Idx-1),abs(Cart(Idx)) |
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IF (.NOT.FCart(I)) THEN |
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NCart=NCart+1 |
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AtCart(NCart)=I |
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FCart(I)=.TRUE. |
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END IF |
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END DO |
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ELSEIF (.NOT.FCart(Cart(Idx))) THEN |
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FCart(Cart(Idx))=.TRUE. |
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NCart=NCart+1 |
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AtCart(NCart)=Cart(Idx) |
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END IF |
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Idx=Idx+1 |
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END DO |
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|
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if (debug) THEN |
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WRITE(*,'(1X,A,I4,A,I4,A)') "Found ",NFroz," frozen atoms, and a total of ",NCart," atoms described in cartesian coordinates" |
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WRITE(*,*) "AtCart:",AtCart(1:NCart) |
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END IF |
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|
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DejaFait=.FALSE. |
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|
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! We cheat a lot: we will use ind_zmat et val_zmat to store |
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! the cartesian coordinates of the NCart atoms :-p |
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DO I=1,NCart |
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Iat=AtCart(I) |
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ind_zmat(I,1)=Iat |
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ind_zmat(I,2:5)=-1 |
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val_zmat(I,1)=X(Iat) |
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val_zmat(I,2)=Y(Iat) |
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val_zmat(I,3)=Z(Iat) |
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DejaFait(Iat)=.TRUE. |
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idx_zmat(Iat)=I |
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END DO |
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|
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|
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izm=NCart |
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|
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! We now calculate the connections |
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Liaisons=0 |
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LiaisonsBis=0 |
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|
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if (debug) THEN |
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WRITE(*,*) "Liaisons initialized" |
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! WRITE(*,*) 'Covalent radii used' |
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! DO iat=1,na |
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! i=atome(iat) |
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! WRITE(*,*) Nom(I),Iat,r_cov(i),r_cov(i)*fact |
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! END DO |
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END IF |
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|
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1003 FORMAT(1X,I4,' - ',25(I5)) |
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|
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Call CalcCnct(na,atome,x,y,z,LIAISONS,r_cov,fact) |
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|
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if (debug) THEN |
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WRITE(*,*) "Connections calculated" |
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DO IL=1,na |
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WRITE(IOOUT,1003) Il,(LIAISONS(IL,JL),JL=0,NMaxL) |
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END DO |
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END IF |
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|
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! We get rid of bonds between cart atoms |
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! the trick is to do this on liaisons while keeping LiaisonsBis ok. |
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|
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LiaisonsIni=Liaisons |
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LiaisonsBis=Liaisons |
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|
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DO I=1,NCart |
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Iat=AtCart(I) |
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if (debug) WRITE(*,'(20(1X,I3))') I,Iat, & |
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(LiaisonsIni(Iat,Itmp),ITmp=0,LiaisonsIni(Iat,0)) |
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DO J=1,LiaisonsIni(Iat,0) |
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Jat=LiaisonsIni(Iat,J) |
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IF (FCart(Jat)) THEN |
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Call Annul(Liaisons,Iat,Jat) |
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Call Annul(Liaisons,Jat,Iat) |
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Call Annul(LiaisonsIni,Jat,Iat) |
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Liaisons(Iat,0)=Liaisons(Iat,0)-1 |
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Liaisons(Jat,0)=Liaisons(Jat,0)-1 |
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LiaisonsIni(Jat,0)=LiaisonsIni(Jat,0)-1 |
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END IF |
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END DO |
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END DO |
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|
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if (debug) THEN |
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WRITE(*,*) "Connections omitting bonds between cart atoms" |
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DO IL=1,na |
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WRITE(IOOUT,1003) Il,(LIAISONS(IL,JL),JL=0,NMaxL) |
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END DO |
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END IF |
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|
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! We decompose the system into fragments, but we omit on purpuse |
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! fragments consisting only of frozen atoms |
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! Now, frozblock will contain the frozen atom indices in a given fragment |
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Fragment=0 |
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NbAtFrag=0 |
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FrozBlock=0 |
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|
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IdxFrag=0 |
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NbFrag=0 |
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|
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Call Decomp_frag(na,liaisons,.NOT.Fcart,nbfrag,Fragment,NbAtFrag,FragAt) |
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|
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! We compute FrozBlock now |
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DO IFrag=1,NbFrag |
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DO I=1,NbAtFrag(IFrag) |
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Iat=FragAt(IFrag,I) |
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IF (FCart(Iat)) THEN |
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FrozBlock(IFrag,0)=FrozBlock(IFrag,0)+1 |
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FrozBlock(IFrag,FrozBlock(IFrag,0))=IAt |
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END IF |
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END DO |
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END DO |
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|
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if (debug) THEN |
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WRITE(*,*) 'I found ',NbFrag, 'fragments with respectively ' |
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WRITE(*,*) (NbAtFrag(I),I=1,NbFrag), 'atoms' |
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WRITE(*,*) "Fragments atoms are now listed as F in the following" |
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DO I=1,NbFrag |
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WRITE(*,*) Na |
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WRITE(*,*) 'Fragment ', i |
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DO J=1,Na |
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AtName=Nom(Atome(J)) |
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IF (Fragment(J).EQ.I) AtName='F' |
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WRITE(*,'(1X,A5,3(1X,F10.6))') AtName,X(J),Y(J),Z(J) |
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END DO |
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! WRITE(*,*) "FragAt:",(FragAt(I,j),j=1,NbAtFrag(I)) |
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END DO |
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|
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DO I=1,NbFrag |
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WRITE(*,*) 'Fragment ', i |
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WRITE(*,'(A,20(1X,I3))') "FragAt:",(FragAt(I,j),j=1,NbAtFrag(I)) |
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WRITE(*,'(A,20(1X,I3))') "FrozBlock:",(FrozBlock(I,j),j=0,FrozBlock(I,0)) |
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END DO |
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END IF |
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|
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NFroz=0 |
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DO IFrag=1,NbFrag |
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If (FrozBlock(IFrag,0).NE.0) NFroz=NFroz+1 |
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END DO |
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|
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IF (DEBUG) WRITE(*,'(1X,A,I4,A,I4,A)') "Found ",NFroz," fragment(s) with cart atoms, out of",NbFrag," fragment(s)" |
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|
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|
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if (debug) THEN |
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WRITE(*,*) "Connections before adding fragments" |
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DO IL=1,na |
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IF (Liaisons(IL,0).NE.0) WRITE(IOOUT,1003) Il,(LIAISONS(IL,JL),JL=0,NMaxL) |
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END DO |
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END IF |
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|
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! We will now add the fragments containing non cart atoms. |
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! I am not sure that there is a best strategy to add them... |
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! so we add them in the order they were created :-( |
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! First only block with frozen atoms are added |
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izm0=-1 |
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IFrag=1 |
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IZm=NCart |
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FCaf=.FALSE. |
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DO IFragFroz=1,NFroz |
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DO WHILE (FrozBlock(IFrag,0).EQ.0) |
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IFrag=IFrag+1 |
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END DO |
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! each atom has at least one frozen atom that will serve as the seed |
| 339 |
! of this fragment. |
| 340 |
if (debug) WRITE(*,*) 'Adding fragment :', ifrag,'with',FrozBlock(IFrag,0),' frozen atoms' |
| 341 |
IF (FrozBlock(IFrag,0).EQ.1) THEN |
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! There is only one frozen atom, easy case ... |
| 343 |
Iat=FrozBlock(IFrag,1) |
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if (debug) WRITE(*,*) 'Only frozen atom of frag',iat |
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DejaFait(iat)=.TRUE. |
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IdxCaFaire=2 |
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CaFaire(1)=iat |
| 348 |
CaFaire(2)=0 |
| 349 |
IaFaire=1 |
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FCaf(Iat)=.TRUE. |
| 351 |
DO WHILE (CaFaire(IaFaire).NE.0) |
| 352 |
n1=CaFaire(IaFaire) |
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I1=idx_zmat(n1) |
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n2=ind_zmat(I1,2) |
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n3=ind_zmat(I1,3) |
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|
| 357 |
if (debug) WRITE(*,1003) n1,(LIAISONS(n1,JL),JL=0,NMaxL) |
| 358 |
DO I3=1,Liaisons(n1,0) |
| 359 |
IAt=Liaisons(n1,I3) |
| 360 |
! PFL 2007.Apr.16 -> |
| 361 |
! We add ALL atoms linked to n1 to CaFaire |
| 362 |
! But we delete their link to n1 |
| 363 |
!! PFL 2007.Aug.28 -> |
| 364 |
! re-add the test on FCaf in order not to put the same atom more than once in |
| 365 |
! CaFaire array. |
| 366 |
IF (.NOT.FCaf(Iat)) THEN |
| 367 |
CaFaire(IdxCaFaire)=Iat |
| 368 |
IdxCaFaire=IdxCaFaire+1 |
| 369 |
CaFaire(IdxCaFaire)=0 |
| 370 |
FCaf(Iat)=.TRUE. |
| 371 |
END IF |
| 372 |
!! <-- PFL 2007.Aug.28 |
| 373 |
if (debug) WRITE(*,1003) Iat,(LIAISONS(Iat,JL),JL=0,NMaxL) |
| 374 |
Call Annul(Liaisons,Iat,n1) |
| 375 |
if (debug) WRITE(*,1003) Iat,(LIAISONS(Iat,JL),JL=0,NMaxL) |
| 376 |
Liaisons(iat,0)=Liaisons(Iat,0)-1 |
| 377 |
if (debug) WRITE(*,*) 'Iafaire,n1,DejaFait,idxzmat,n2,n3',IaFaire,n1, & |
| 378 |
DejaFait(n1),idx_zmat(n1),n2,3 |
| 379 |
if (debug) WRITE(*,*) 'Cafaire - 0', & |
| 380 |
(CaFaire(J),J=Iafaire,IdxCAfaire) |
| 381 |
|
| 382 |
|
| 383 |
! <- PFL 2007.Apr.16 |
| 384 |
IF (.NOT.DejaFait(Iat)) THEN |
| 385 |
! we add it to the Zmat |
| 386 |
! WRITE(*,*) "coucou" |
| 387 |
call vecteur(n1,iat,x,y,z,vx1,vy1,vz1,norm1) |
| 388 |
! WRITE(*,*) "coucou 2" |
| 389 |
izm=izm+1 |
| 390 |
IF (izm.EQ.2) THEN |
| 391 |
! WRITE(*,*) "coucou 3" |
| 392 |
ind_zmat(izm,1)=IAt |
| 393 |
ind_zmat(izm,2)=n1 |
| 394 |
ind_zmat(izm,3:5)=0 |
| 395 |
if (n2.EQ.-1) n2=Iat |
| 396 |
END IF |
| 397 |
|
| 398 |
! WRITE(*,*) "coucou 4" |
| 399 |
if ((izm.GE.3).AND.(n2.EQ.-1)) THEN |
| 400 |
! WRITE(*,*) "coucou 5" |
| 401 |
! WRITE(*,*) "coucou 3 bis" |
| 402 |
! This atom is defined in cartesian coordinates |
| 403 |
! and has not been used to put a non cart atom. |
| 404 |
! we will find the closest atom linked to this one amongst the atoms |
| 405 |
! already stored in ind_zmat |
| 406 |
d=1e9 |
| 407 |
JAt=-1 |
| 408 |
DO I=1,NCart |
| 409 |
If (ind_zmat(I,1).NE.n1) THEN |
| 410 |
call vecteur(n1,ind_zmat(I,1),x,y,z,vx2,vy2,vz2,norm2) |
| 411 |
SAng=Sinangle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 412 |
! we take only atoms that are not aligned |
| 413 |
if ((norm2<=d).AND.(SAng.GT.0.09d0)) THEN |
| 414 |
Jat=ind_zmat(I,1) |
| 415 |
d=norm2 |
| 416 |
END IF |
| 417 |
END IF |
| 418 |
END DO |
| 419 |
if (JAt.EQ.-1) THEN |
| 420 |
WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 421 |
STOP |
| 422 |
END IF |
| 423 |
n2=JAt |
| 424 |
END IF! izm>=3 and n2.eq.-1 |
| 425 |
|
| 426 |
IF (izm.eq.3) THEN |
| 427 |
ind_zmat(izm,1)=Iat |
| 428 |
ind_zmat(izm,2)=n1 |
| 429 |
ind_zmat(izm,3)=n2 |
| 430 |
END IF ! izm=3 |
| 431 |
|
| 432 |
IF (izm.GE.4) THEN |
| 433 |
! WRITE(*,*) "coucou 5 bis" |
| 434 |
IF (n3.EQ.-1) THEN |
| 435 |
! This atom is defined in cartesian coordinates |
| 436 |
! and has not been used to put a non cart atom. |
| 437 |
! we will find the closest atom linked to this one amongst the atoms |
| 438 |
! already stored in ind_zmat |
| 439 |
call vecteur(n1,n2,x,y,z,vx2,vy2,vz2,norm2) |
| 440 |
d=1e9 |
| 441 |
JAt=-1 |
| 442 |
DO I=1,NCart |
| 443 |
If ((ind_zmat(I,1).NE.n1).AND.(ind_zmat(I,1).NE.n2)) THEN |
| 444 |
call vecteur(n1,ind_zmat(I,1),x,y,z,vx3,vy3,vz3,norm3) |
| 445 |
SAng=Sinangle(vx3,vy3,vz3,norm3,vx2,vy2,vz2,norm2) |
| 446 |
if (debug) WRITE(*,*) "1-Trying izm,iat,n1,n2,n3,sang,d,norm3", & |
| 447 |
izm,iat,n1,n2,ind_zmat(I,1),sang,d,norm3 |
| 448 |
! we take only atoms that are not aligned |
| 449 |
if ((norm3<=d).AND.(SAng.GT.0.09d0)) THEN |
| 450 |
Jat=ind_zmat(I,1) |
| 451 |
d=norm3 |
| 452 |
END IF |
| 453 |
END IF |
| 454 |
END DO |
| 455 |
if (JAt.EQ.-1) THEN |
| 456 |
WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 457 |
STOP |
| 458 |
END IF |
| 459 |
n3=JAt |
| 460 |
END IF |
| 461 |
! ind_zmat(I1,3)=n3 |
| 462 |
Call add2indzmat(na,izm,Iat,n1,n2,n3,ind_zmat,x,y,z) |
| 463 |
END IF ! izm>=4 |
| 464 |
! WRITE(*,*) "coucou 6" |
| 465 |
if (debug) THEN |
| 466 |
WRITE(*,*) 'ind_zmat 0',izm |
| 467 |
DO Ip=1,NCart |
| 468 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(ip,1:4) |
| 469 |
END DO |
| 470 |
SELECT CASE (NCart) |
| 471 |
CASE (1) |
| 472 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(2,1), ind_zmat(2,2) |
| 473 |
if (izm.GE.3) & |
| 474 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(3,1), ind_zmat(3,2), ind_zmat(3,3) |
| 475 |
Ibeg=4 |
| 476 |
CASE (2) |
| 477 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(3,1), ind_zmat(3,2), ind_zmat(3,3) |
| 478 |
Ibeg=4 |
| 479 |
CASE DEFAULT |
| 480 |
IBeg=NCart+1 |
| 481 |
END SELECT |
| 482 |
DO Ip=IBeg,izm |
| 483 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(Ip,1), & |
| 484 |
ind_zmat(Ip,2),ind_zmat(Ip,3), ind_zmat(Ip,4) |
| 485 |
END DO |
| 486 |
END IF |
| 487 |
|
| 488 |
idx_zmat(iat)=izm |
| 489 |
! Call Annul(Liaisons,iat,n1) |
| 490 |
! Liaisons(iat,0)=Liaisons(Iat,0)-1 |
| 491 |
! Call Annul(Liaisons,n1,iat) |
| 492 |
n3=iat |
| 493 |
DejaFait(Iat)=.TRUE. |
| 494 |
END IF |
| 495 |
END DO |
| 496 |
IaFaire=IaFaire+1 |
| 497 |
|
| 498 |
if (debug) THEN |
| 499 |
WRITE(*,*) 'ind_zmat 5' |
| 500 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(1,1) |
| 501 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(2,1), ind_zmat(2,2) |
| 502 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(3,1), ind_zmat(3,2), ind_zmat(3,3) |
| 503 |
DO Ip=4,izm |
| 504 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(Ip,1), & |
| 505 |
ind_zmat(Ip,2),ind_zmat(Ip,3), ind_zmat(Ip,4) |
| 506 |
END DO |
| 507 |
END IF |
| 508 |
|
| 509 |
END Do ! DO WHILE CaFaire |
| 510 |
|
| 511 |
|
| 512 |
ELSE ! FrozBlock(I,0)==1 |
| 513 |
if (debug) WRITE(*,*) 'IFrag=',IFrag,'Frozblock(I,0)>1',Frozblock(IFrag,0) |
| 514 |
! We have many frozen atoms for one fragment. We will have to choose |
| 515 |
! the first one, and then to decide when to swich... |
| 516 |
Iat=0 |
| 517 |
I0=-1 |
| 518 |
DO I=1,FrozBlock(IFrag,0) |
| 519 |
JAt=FrozBlock(IFrag,I) |
| 520 |
if (debug) WRITE(*,*) Jat, & |
| 521 |
(LiaisonsBis(Jat,Itmp),Itmp=0,LiaisonsBis(Jat,0)) |
| 522 |
IF (LiaisonsBis(Jat,0).GT.I0) THEN |
| 523 |
I0=LiaisonsBis(Jat,0) |
| 524 |
Iat=Jat |
| 525 |
END IF |
| 526 |
END DO |
| 527 |
! Iat is the starting frozen atom |
| 528 |
IF (debug) WRITE(*,*) 'Choosing atom ',iat,'as a starting atom for frag',ifrag |
| 529 |
DejaFait(iat)=.TRUE. |
| 530 |
IdxCaFaire=2 |
| 531 |
CaFaire(1)=iat |
| 532 |
CaFaire(2)=0 |
| 533 |
IaFaire=1 |
| 534 |
FCaf(Iat)=.TRUE. |
| 535 |
DO WHILE (CaFaire(IaFaire).NE.0) |
| 536 |
n1=CaFaire(IaFaire) |
| 537 |
I1=idx_zmat(n1) |
| 538 |
n2=ind_zmat(I1,2) |
| 539 |
n3=ind_zmat(I1,3) |
| 540 |
if (debug) WRITE(*,*) 'Iafaire,n1,DejaFait,idxzmat,n2,n3',IaFaire,n1, & |
| 541 |
DejaFait(n1),idx_zmat(n1),n2,3 |
| 542 |
if (debug) WRITE(*,*) 'Cafaire', & |
| 543 |
(CaFaire(J),J=Iafaire,IdxCAfaire) |
| 544 |
|
| 545 |
|
| 546 |
DO I3=1,Liaisons(n1,0) |
| 547 |
if (debug) WRITE(*,*) "Here, I3=",I3 |
| 548 |
IAt=Liaisons(n1,I3) |
| 549 |
! PFL 2007.Apr.16 -> |
| 550 |
! We add ALL atoms linked to n1 to CaFaire |
| 551 |
! But we delete their link to n1 |
| 552 |
!! PFL 2007.Aug.28 -> |
| 553 |
! re-add the test on FCaf in order not to put the same atom more than once in |
| 554 |
! CaFaire array. |
| 555 |
IF (.NOT.FCaf(Iat)) THEN |
| 556 |
CaFaire(IdxCaFaire)=Iat |
| 557 |
IdxCaFaire=IdxCaFaire+1 |
| 558 |
CaFaire(IdxCaFaire)=0 |
| 559 |
FCaf(Iat)=.TRUE. |
| 560 |
END IF |
| 561 |
!! <-- PFL 2007.Aug.28 |
| 562 |
Call Annul(Liaisons,Iat,n1) |
| 563 |
Liaisons(iat,0)=Liaisons(Iat,0)-1 |
| 564 |
! <- PFL 2007.Apr.16 |
| 565 |
IF (.NOT.DejaFait(Iat)) THEN |
| 566 |
! we add it to the Zmat |
| 567 |
call vecteur(n1,iat,x,y,z,vx1,vy1,vz1,norm1) |
| 568 |
izm=izm+1 |
| 569 |
IF (izm.EQ.2) THEN |
| 570 |
ind_zmat(izm,1)=IAt |
| 571 |
ind_zmat(izm,2)=n1 |
| 572 |
ind_zmat(izm,3:5)=0 |
| 573 |
ELSE |
| 574 |
IF (n2.EQ.-1) THEN |
| 575 |
! This atom is defined in cartesian coordinates |
| 576 |
! and has not been used to put a non cart atom. |
| 577 |
! we will find the closest atom linked to this one amongst the atoms |
| 578 |
! already stored in ind_zmat |
| 579 |
d=1e9 |
| 580 |
JAt=-1 |
| 581 |
DO I=1,NCart |
| 582 |
If (ind_zmat(I,1).NE.n1) THEN |
| 583 |
call vecteur(n1,ind_zmat(I,1),x,y,z,vx2,vy2,vz2,norm2) |
| 584 |
SAng=Sinangle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 585 |
! we take only atoms that are not aligned |
| 586 |
if ((norm2<=d).AND.(SAng.GT.0.09d0)) THEN |
| 587 |
Jat=ind_zmat(I,1) |
| 588 |
d=norm2 |
| 589 |
END IF |
| 590 |
END IF |
| 591 |
END DO |
| 592 |
if (JAt.EQ.-1) THEN |
| 593 |
WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 594 |
STOP |
| 595 |
END IF |
| 596 |
n2=JAt |
| 597 |
END IF |
| 598 |
! ind_zmat(I1,2)=n2 |
| 599 |
if (izm.EQ.3) THEN |
| 600 |
ind_zmat(izm,1)=Iat |
| 601 |
ind_zmat(izm,2)=n1 |
| 602 |
ind_zmat(izm,3)=n2 |
| 603 |
ELSE |
| 604 |
IF (n3.EQ.-1) THEN |
| 605 |
! This atom is defined in cartesian coordinates |
| 606 |
! and has not been used to put a non cart atom. |
| 607 |
! we will find the closest atom linked to this one amongst the atoms |
| 608 |
! already stored in ind_zmat |
| 609 |
call vecteur(n1,n2,x,y,z,vx2,vy2,vz2,norm2) |
| 610 |
d=1e9 |
| 611 |
JAt=-1 |
| 612 |
DO I=1,NCart |
| 613 |
If ((ind_zmat(I,1).NE.n1).AND.(ind_zmat(I,1).NE.n2)) THEN |
| 614 |
call vecteur(n1,ind_zmat(I,1),x,y,z,vx3,vy3,vz3,norm3) |
| 615 |
SAng=Sinangle(vx3,vy3,vz3,norm3,vx2,vy2,vz2,norm2) |
| 616 |
if (debug) WRITE(*,*) "2-Trying izm,iat,n1,n2,n3,sang,d,norm3", & |
| 617 |
izm,iat,n1,n2,ind_zmat(I,1),sang,d,norm3 |
| 618 |
|
| 619 |
! we take only atoms that are not aligned |
| 620 |
if ((norm3<=d).AND.(SAng.GT.0.09d0)) THEN |
| 621 |
Jat=ind_zmat(I,1) |
| 622 |
d=norm3 |
| 623 |
END IF |
| 624 |
END IF |
| 625 |
END DO |
| 626 |
if (JAt.EQ.-1) THEN |
| 627 |
WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 628 |
STOP |
| 629 |
END IF |
| 630 |
n3=JAt |
| 631 |
END IF |
| 632 |
! ind_zmat(I1,3)=n3 |
| 633 |
Call add2indzmat(na,izm,Iat,n1,n2,n3,ind_zmat,x,y,z) |
| 634 |
END IF |
| 635 |
END IF |
| 636 |
idx_zmat(iat)=izm |
| 637 |
! Call Annul(Liaisons,n1,iat) |
| 638 |
n3=iat |
| 639 |
DejaFait(Iat)=.TRUE. |
| 640 |
if (debug) WRITE(*,*) "For no reason, I3=",I3 |
| 641 |
END IF |
| 642 |
END DO |
| 643 |
IaFaire=IaFaire+1 |
| 644 |
|
| 645 |
if (debug) THEN |
| 646 |
WRITE(*,*) 'ind_zmat 6',izm |
| 647 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(1,1) |
| 648 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(2,1), ind_zmat(2,2) |
| 649 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(3,1), ind_zmat(3,2), ind_zmat(3,3) |
| 650 |
DO Ip=4,izm |
| 651 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(Ip,1), & |
| 652 |
ind_zmat(Ip,2),ind_zmat(Ip,3), ind_zmat(Ip,4) |
| 653 |
END DO |
| 654 |
END IF |
| 655 |
|
| 656 |
|
| 657 |
END Do ! DO WHILE CaFaire |
| 658 |
|
| 659 |
|
| 660 |
END IF ! FrozBlock(I,0)==1 |
| 661 |
|
| 662 |
IFrag=IFrag+1 |
| 663 |
|
| 664 |
END DO ! Loop on all fragments |
| 665 |
|
| 666 |
|
| 667 |
DO IFrag=1,NbFrag |
| 668 |
IF (FrozBlock(IFrag,0).EQ.0) THEN |
| 669 |
if (debug) WRITE(*,*) 'Adding fragment :', ifrag,'with no frozen atoms' |
| 670 |
! We have no frozen atoms for this fragment. We will have to choose |
| 671 |
! the first atom to put. |
| 672 |
! For now, we do not care of the 'central' atom (ie the one with |
| 673 |
! no CP atoms...) |
| 674 |
! We just take the atom that is the closest to the already placed |
| 675 |
! atoms ! |
| 676 |
|
| 677 |
I0=0 |
| 678 |
I1=0 |
| 679 |
d=1e9 |
| 680 |
DO J=1,izm |
| 681 |
Jat=ind_zmat(J,1) |
| 682 |
DO I=1,NbAtfrag(IFrag) |
| 683 |
IAt=FragAt(IFrag,I) |
| 684 |
IF (.NOT.DejaFait(Iat)) THEN |
| 685 |
Call vecteur(Iat,Jat,x,y,z,vx1,vy1,vz1,norm1) |
| 686 |
IF (norm1.LT.d) THEN |
| 687 |
I1=Jat |
| 688 |
I0=Iat |
| 689 |
d=Norm1 |
| 690 |
END IF |
| 691 |
END IF |
| 692 |
END DO |
| 693 |
END DO |
| 694 |
|
| 695 |
Iat=I0 |
| 696 |
n1=I1 |
| 697 |
I1=idx_zmat(n1) |
| 698 |
n2=ind_zmat(I1,2) |
| 699 |
n3=ind_zmat(I1,3) |
| 700 |
|
| 701 |
IF (debug) WRITE(*,*) Iat,' starting atom for frag',ifrag |
| 702 |
|
| 703 |
|
| 704 |
call vecteur(n1,iat,x,y,z,vx1,vy1,vz1,norm1) |
| 705 |
izm=izm+1 |
| 706 |
IF (izm.EQ.2) THEN |
| 707 |
ind_zmat(izm,1)=IAt |
| 708 |
ind_zmat(izm,2)=n1 |
| 709 |
ind_zmat(izm,3:5)=0 |
| 710 |
ELSE |
| 711 |
IF (n2.EQ.-1) THEN |
| 712 |
! This atom is defined in cartesian coordinates |
| 713 |
! and has not been used to put a non cart atom. |
| 714 |
! we will find the closest atom linked to this one amongst the atoms |
| 715 |
! already stored in ind_zmat |
| 716 |
d=1e9 |
| 717 |
JAt=-1 |
| 718 |
DO I=1,NCart |
| 719 |
If (ind_zmat(I,1).NE.n1) THEN |
| 720 |
call vecteur(n1,ind_zmat(I,1),x,y,z,vx2,vy2,vz2,norm2) |
| 721 |
SAng=Sinangle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 722 |
! we take only atoms that are not aligned |
| 723 |
if ((norm2<=d).AND.(SAng.GT.0.09d0)) THEN |
| 724 |
Jat=ind_zmat(I,1) |
| 725 |
d=norm2 |
| 726 |
END IF |
| 727 |
END IF |
| 728 |
END DO |
| 729 |
if (JAt.EQ.-1) THEN |
| 730 |
WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 731 |
STOP |
| 732 |
END IF |
| 733 |
n2=JAt |
| 734 |
END IF |
| 735 |
! ind_zmat(I1,2)=n2 |
| 736 |
END IF |
| 737 |
if (izm.EQ.3) THEN |
| 738 |
ind_zmat(izm,1)=Iat |
| 739 |
ind_zmat(izm,2)=n1 |
| 740 |
ind_zmat(izm,3)=n2 |
| 741 |
ELSE |
| 742 |
IF (n3.EQ.-1) THEN |
| 743 |
! This atom is defined in cartesian coordinates |
| 744 |
! and has not been used to put a non cart atom. |
| 745 |
! we will find the closest atom linked to this one amongst the atoms |
| 746 |
! already stored in ind_zmat |
| 747 |
call vecteur(n1,n2,x,y,z,vx2,vy2,vz2,norm2) |
| 748 |
d=1e9 |
| 749 |
JAt=-1 |
| 750 |
DO I=1,NCart |
| 751 |
If ((ind_zmat(I,1).NE.n1).AND.(ind_zmat(I,1).NE.n2)) THEN |
| 752 |
call vecteur(n1,ind_zmat(I,1),x,y,z,vx3,vy3,vz3,norm3) |
| 753 |
SAng=Sinangle(vx3,vy3,vz3,norm3,vx2,vy2,vz2,norm2) |
| 754 |
if (debug) WRITE(*,*) "3-Trying izm,iat,n1,n2,n3,sang,d,norm3", & |
| 755 |
izm,iat,n1,n2,ind_zmat(I,1),sang,d,norm3 |
| 756 |
|
| 757 |
! we take only atoms that are not aligned |
| 758 |
if ((norm3<=d).AND.(SAng.GT.0.09d0)) THEN |
| 759 |
Jat=ind_zmat(I,1) |
| 760 |
d=norm3 |
| 761 |
END IF |
| 762 |
END IF |
| 763 |
END DO |
| 764 |
if (JAt.EQ.-1) THEN |
| 765 |
WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 766 |
STOP |
| 767 |
END IF |
| 768 |
n3=JAt |
| 769 |
END IF |
| 770 |
! ind_zmat(I1,3)=n3 |
| 771 |
Call add2indzmat(na,izm,Iat,n1,n2,n3,ind_zmat,x,y,z) |
| 772 |
END IF |
| 773 |
idx_zmat(iat)=izm |
| 774 |
|
| 775 |
|
| 776 |
DejaFait(iat)=.TRUE. |
| 777 |
IdxCaFaire=2 |
| 778 |
CaFaire(1)=iat |
| 779 |
CaFaire(2)=0 |
| 780 |
IaFaire=1 |
| 781 |
FCaf(Iat)=.TRUE. |
| 782 |
DO WHILE (CaFaire(IaFaire).NE.0) |
| 783 |
n1=CaFaire(IaFaire) |
| 784 |
if (debug) WRITE(*,*) 'Iafaire,n1',IaFaire,n1, & |
| 785 |
DejaFait(n1),idx_zmat(n1) |
| 786 |
if (debug) WRITE(*,*) 'Cafaire', & |
| 787 |
(CaFaire(J),J=Iafaire,IdxCAfaire) |
| 788 |
I1=idx_zmat(n1) |
| 789 |
n2=ind_zmat(I1,2) |
| 790 |
n3=ind_zmat(I1,3) |
| 791 |
|
| 792 |
DO I3=1,Liaisons(n1,0) |
| 793 |
IAt=Liaisons(n1,I3) |
| 794 |
! PFL 2007.Apr.16 -> |
| 795 |
! We add ALL atoms linked to n1 to CaFaire |
| 796 |
! But we delete their link to n1 |
| 797 |
!! PFL 2007.Aug.28 -> |
| 798 |
! re-add the test on FCaf in order not to put the same atom more than once in |
| 799 |
! CaFaire array. |
| 800 |
IF (.NOT.FCaf(Iat)) THEN |
| 801 |
CaFaire(IdxCaFaire)=Iat |
| 802 |
IdxCaFaire=IdxCaFaire+1 |
| 803 |
CaFaire(IdxCaFaire)=0 |
| 804 |
FCaf(Iat)=.TRUE. |
| 805 |
END IF |
| 806 |
!! <-- PFL 2007.Aug.28 |
| 807 |
Call Annul(Liaisons,Iat,n1) |
| 808 |
Liaisons(iat,0)=Liaisons(Iat,0)-1 |
| 809 |
! <- PFL 2007.Apr.16 |
| 810 |
IF (.NOT.DejaFait(Iat)) THEN |
| 811 |
! we add it to the Zmat |
| 812 |
call vecteur(n1,iat,x,y,z,vx1,vy1,vz1,norm1) |
| 813 |
izm=izm+1 |
| 814 |
IF (izm.EQ.2) THEN |
| 815 |
ind_zmat(izm,1)=IAt |
| 816 |
ind_zmat(izm,2)=n1 |
| 817 |
ind_zmat(izm,3:5)=0 |
| 818 |
ELSE |
| 819 |
IF (n2.EQ.-1) THEN |
| 820 |
! This atom is defined in cartesian coordinates |
| 821 |
! and has not been used to put a non cart atom. |
| 822 |
! we will find the closest atom linked to this one amongst the atoms |
| 823 |
! already stored in ind_zmat |
| 824 |
d=1e9 |
| 825 |
JAt=-1 |
| 826 |
DO I=1,NCart |
| 827 |
If (ind_zmat(I,1).NE.n1) THEN |
| 828 |
call vecteur(n1,ind_zmat(I,1),x,y,z,vx2,vy2,vz2,norm2) |
| 829 |
SAng=Sinangle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 830 |
! we take only atoms that are not aligned |
| 831 |
if ((norm2<=d).AND.(SAng.GT.0.09d0)) THEN |
| 832 |
Jat=ind_zmat(I,1) |
| 833 |
d=norm2 |
| 834 |
END IF |
| 835 |
END IF |
| 836 |
END DO |
| 837 |
if (JAt.EQ.-1) THEN |
| 838 |
WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 839 |
STOP |
| 840 |
END IF |
| 841 |
n2=JAt |
| 842 |
END IF |
| 843 |
! ind_zmat(I1,2)=n2 |
| 844 |
END IF |
| 845 |
if (izm.EQ.3) THEN |
| 846 |
ind_zmat(izm,1)=Iat |
| 847 |
ind_zmat(izm,2)=n1 |
| 848 |
ind_zmat(izm,3)=n2 |
| 849 |
ELSE |
| 850 |
IF (n3.EQ.-1) THEN |
| 851 |
! This atom is defined in cartesian coordinates |
| 852 |
! and has not been used to put a non cart atom. |
| 853 |
! we will find the closest atom linked to this one amongst the atoms |
| 854 |
! already stored in ind_zmat |
| 855 |
call vecteur(n1,n2,x,y,z,vx2,vy2,vz2,norm2) |
| 856 |
d=1e9 |
| 857 |
JAt=-1 |
| 858 |
DO I=1,NCart |
| 859 |
If ((ind_zmat(I,1).NE.n1).AND.(ind_zmat(I,1).NE.n2)) THEN |
| 860 |
call vecteur(n1,ind_zmat(I,1),x,y,z,vx3,vy3,vz3,norm3) |
| 861 |
SAng=Sinangle(vx3,vy3,vz3,norm3,vx2,vy2,vz2,norm2) |
| 862 |
if (debug) WRITE(*,*) "4-Trying izm,iat,n1,n2,n3,sang,d,norm3", & |
| 863 |
izm,iat,n1,n2,ind_zmat(I,1),sang,d,norm3 |
| 864 |
|
| 865 |
! we take only atoms that are not aligned |
| 866 |
if ((norm3<=d).AND.(SAng.GT.0.09d0)) THEN |
| 867 |
Jat=ind_zmat(I,1) |
| 868 |
d=norm3 |
| 869 |
END IF |
| 870 |
END IF |
| 871 |
END DO |
| 872 |
if (JAt.EQ.-1) THEN |
| 873 |
WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 874 |
STOP |
| 875 |
END IF |
| 876 |
n3=JAt |
| 877 |
END IF |
| 878 |
! ind_zmat(I1,3)=n3 |
| 879 |
Call add2indzmat(na,izm,Iat,n1,n2,n3,ind_zmat,x,y,z) |
| 880 |
END IF |
| 881 |
idx_zmat(iat)=izm |
| 882 |
n3=iat |
| 883 |
DejaFait(Iat)=.TRUE. |
| 884 |
END IF |
| 885 |
END DO |
| 886 |
IaFaire=IaFaire+1 |
| 887 |
|
| 888 |
if (debug) THEN |
| 889 |
WRITE(*,*) 'ind_zmat 7',izm |
| 890 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(1,1) |
| 891 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(2,1), ind_zmat(2,2) |
| 892 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(3,1), ind_zmat(3,2), ind_zmat(3,3) |
| 893 |
DO Ip=4,izm |
| 894 |
WRITE(*,'(1X,4(1X,I5))') ind_zmat(Ip,1), & |
| 895 |
ind_zmat(Ip,2),ind_zmat(Ip,3), ind_zmat(Ip,4) |
| 896 |
END DO |
| 897 |
END IF |
| 898 |
|
| 899 |
|
| 900 |
END Do ! DO WHILE CaFaire |
| 901 |
END IF ! FrozBlock(IFrag,0).EQ.0 |
| 902 |
|
| 903 |
END DO ! Loop on all fragments without frozen atoms |
| 904 |
|
| 905 |
if (debug) THEN |
| 906 |
WRITE(*,*) Na+Izm |
| 907 |
WRITE(*,*) 'Done... :-(', izm
|
| 908 |
DO J=1,Na |
| 909 |
WRITE(*,'(1X,A5,3(1X,F10.6))') Nom(Atome(J)),X(J),Y(J),Z(J) |
| 910 |
END DO |
| 911 |
DO I=1,Izm |
| 912 |
J=ind_zmat(I,1) |
| 913 |
WRITE(*,'(1X,A5,3(1X,F10.6))') 'X ',X(J),Y(J),Z(J) |
| 914 |
END DO |
| 915 |
IF (izm.NE.Na) THEN |
| 916 |
WRITE(*,*) "Atoms not done:" |
| 917 |
DO I=1,Na |
| 918 |
IF (.NOT.DejaFait(I)) WRITE(*,'(I5)',ADVANCE='NO') I |
| 919 |
END DO |
| 920 |
END IF |
| 921 |
|
| 922 |
END IF |
| 923 |
|
| 924 |
|
| 925 |
! We have ind_zmat. We calculate val_zmat :-) |
| 926 |
if (debug) WRITE(*,*) "Calculating val_zmat" |
| 927 |
|
| 928 |
SELECT CASE (NCart) |
| 929 |
CASE (1) |
| 930 |
val_zmat(2,2)=0.d0 |
| 931 |
val_zmat(2,3)=0.d0 |
| 932 |
val_zmat(3,3)=0.d0 |
| 933 |
n1=ind_zmat(2,1) |
| 934 |
n2=ind_zmat(2,2) |
| 935 |
CALL vecteur(n2,n1,x,y,z,vx1,vy1,vz1,norm1) |
| 936 |
val_zmat(2,1)=norm1 |
| 937 |
|
| 938 |
n1=ind_zmat(3,1) |
| 939 |
n2=ind_zmat(3,2) |
| 940 |
n3=ind_zmat(3,3) |
| 941 |
CALL vecteur(n2,n1,x,y,z,vx1,vy1,vz1,norm1) |
| 942 |
val_zmat(3,1)=norm1 |
| 943 |
|
| 944 |
CALL vecteur(n2,n3,x,y,z,vx2,vy2,vz2,norm2) |
| 945 |
val=angle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 946 |
val_zmat(3,2)=val |
| 947 |
IBeg=4 |
| 948 |
|
| 949 |
CASE (2) |
| 950 |
val_zmat(3,3)=0.d0 |
| 951 |
|
| 952 |
n1=ind_zmat(3,1) |
| 953 |
n2=ind_zmat(3,2) |
| 954 |
n3=ind_zmat(3,3) |
| 955 |
CALL vecteur(n2,n1,x,y,z,vx1,vy1,vz1,norm1) |
| 956 |
val_zmat(3,1)=norm1 |
| 957 |
|
| 958 |
CALL vecteur(n2,n3,x,y,z,vx2,vy2,vz2,norm2) |
| 959 |
val=angle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 960 |
val_zmat(3,2)=val |
| 961 |
IBeg=4 |
| 962 |
CASE DEFAULT |
| 963 |
Ibeg=NCart+1 |
| 964 |
END SELECT |
| 965 |
|
| 966 |
|
| 967 |
DO i=IBeg,na |
| 968 |
|
| 969 |
n1=ind_zmat(i,1) |
| 970 |
n2=ind_zmat(i,2) |
| 971 |
n3=ind_zmat(i,3) |
| 972 |
n4=ind_zmat(i,4) |
| 973 |
|
| 974 |
if (debug) WRITE(*,*) "Doing i,n1,n2,n3,n4",i,n1,n2,n3,n4 |
| 975 |
CALL vecteur(n2,n1,x,y,z,vx1,vy1,vz1,norm1) |
| 976 |
|
| 977 |
CALL vecteur(n2,n3,x,y,z,vx2,vy2,vz2,norm2) |
| 978 |
val=angle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 979 |
|
| 980 |
CALL vecteur(n3,n4,x,y,z,vx3,vy3,vz3,norm3) |
| 981 |
CALL produit_vect(vx1,vy1,vz1,vx2,vy2,vz2, & |
| 982 |
vx4,vy4,vz4,norm4) |
| 983 |
CALL produit_vect(vx3,vy3,vz3,vx2,vy2,vz2, & |
| 984 |
vx5,vy5,vz5,norm5) |
| 985 |
|
| 986 |
val_d=angle_d(vx4,vy4,vz4,norm4, vx5,vy5,vz5,norm5, & |
| 987 |
vx2,vy2,vz2,norm2) |
| 988 |
|
| 989 |
! write(*,11) n1,n2,norm1,n3,val,n4,val_d |
| 990 |
!11 format (2(1x,i3),1x,f8.4,2(1x,i3,1x,f8.3)) |
| 991 |
|
| 992 |
val_zmat(i,1)=norm1 |
| 993 |
val_zmat(i,2)=val |
| 994 |
val_zmat(i,3)=val_d |
| 995 |
|
| 996 |
END DO |
| 997 |
|
| 998 |
if (debug) THEN |
| 999 |
WRITE(*,*) 'DBG Cre_Zmat_Constr: ind_zmat' |
| 1000 |
DO I=1,na |
| 1001 |
WRITE(*,'(1X,5I5)') (ind_zmat(i,j),j=1,5) |
| 1002 |
END DO |
| 1003 |
|
| 1004 |
WRITE(*,*) 'DBG Cre_Zmat_Constr: Full zmat' |
| 1005 |
DO I=1,NCart |
| 1006 |
WRITE(*,'(1X,I5,3(1X,F11.6))') ind_zmat(i,1),(val_zmat(i,j),j=1,3) |
| 1007 |
END DO |
| 1008 |
DO I=NCart+1,Na |
| 1009 |
WRITE(*,'(1X,I5,1X,I5,F8.4,2(1X,I5,1X,F7.2))') ind_zmat(i,1),(ind_zmat(i,j+1),val_zmat(i,j),j=1,3) |
| 1010 |
END DO |
| 1011 |
|
| 1012 |
END IF |
| 1013 |
|
| 1014 |
if (debug) WRITE(*,*) "Deallocate (FrozDist,Fragment, NbAtFrag,FragAt)" |
| 1015 |
DEALLOCATE(FrozDist,Fragment, NbAtFrag,FragAt) |
| 1016 |
if (debug) WRITE(*,*) "Deallocate FrozFrag, IdxFragAt, FrozBlock" |
| 1017 |
! DEALLOCATE(FrozFrag, IdxFragAt, FrozBlock) |
| 1018 |
DEALLOCATE(FrozFrag,FrozBlock) |
| 1019 |
if (debug) WRITE(*,*) "Deallocate (DistFroz,Liaisons)" |
| 1020 |
DEALLOCATE(DistFroz,Liaisons) |
| 1021 |
if (debug) WRITE(*,*) "Deallocate (LiaisonsIni)" |
| 1022 |
DEALLOCATE(LiaisonsIni) |
| 1023 |
if (debug) WRITE(*,*) "Deallocate(CaFaire,DejaFait,FrozAt)" |
| 1024 |
DEALLOCATE(CaFaire,DejaFait,FrozAt) |
| 1025 |
if (debug) WRITE(*,*) "Deallocate LiaisonsBis" |
| 1026 |
DEALLOCATE(LiaisonsBis) |
| 1027 |
if (debug) WRITE(*,*) "Deallocate FCart,AtCart,FCaf" |
| 1028 |
DEALLOCATE(FCart,AtCart,FCaf) |
| 1029 |
|
| 1030 |
if (debugGaussian) THEN |
| 1031 |
WRITE(*,*) 'DBG Cre_Zmat_Frag: Gaussian Zmat - START' |
| 1032 |
Call WriteMixed_Gaussian(na,atome,NCart,ind_zmat,val_zmat) |
| 1033 |
WRITE(*,*) 'DBG Cre_Zmat_Frag: Gaussian Zmat - END' |
| 1034 |
END IF |
| 1035 |
|
| 1036 |
|
| 1037 |
if (debug) Call Header("Exiting Calc_mixed_frag")
|
| 1038 |
|
| 1039 |
END SUBROUTINE Calc_mixed_frag |
| 1040 |
|