root / src / Calc_mixed_frag.f90 @ 1
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| 1 | 1 | pfleura2 | SUBROUTINE Calc_mixed_frag(na,atome,ind_zmat,val_zmat,x,y,z, & |
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| 2 | 1 | pfleura2 | r_cov,fact,frozen,cart,ncart) |
| 3 | 1 | pfleura2 | |
| 4 | 1 | pfleura2 | ! |
| 5 | 1 | pfleura2 | ! This second version enables the user to freeze some atoms |
| 6 | 1 | pfleura2 | ! the frozen atoms indices are listed in the frozen array. |
| 7 | 1 | pfleura2 | ! |
| 8 | 1 | pfleura2 | ! The idea is surely too stupid to work all the time... but here it is |
| 9 | 1 | pfleura2 | ! we first construct the zmat using only the frozen atoms, and then |
| 10 | 1 | pfleura2 | ! we add the other atoms on top of the first ones... |
| 11 | 1 | pfleura2 | ! |
| 12 | 1 | pfleura2 | Use Path_module, only : max_Z, NMaxL, Nom,MaxFroz |
| 13 | 1 | pfleura2 | Use Io_module |
| 14 | 1 | pfleura2 | |
| 15 | 1 | pfleura2 | IMPLICIT NONE |
| 16 | 1 | pfleura2 | |
| 17 | 1 | pfleura2 | CHARACTER(5) :: AtName |
| 18 | 1 | pfleura2 | integer(KINT) :: na,atome(na),ind_zmat(Na,5) |
| 19 | 1 | pfleura2 | INTEGER(KINT) :: idx_zmat(NA) |
| 20 | 1 | pfleura2 | real(KREAL) :: x(Na),y(Na),z(Na),fact |
| 21 | 1 | pfleura2 | real(KREAL) :: val_zmat(Na,3) |
| 22 | 1 | pfleura2 | real(KREAL) :: r_cov(0:Max_Z) |
| 23 | 1 | pfleura2 | |
| 24 | 1 | pfleura2 | ! Frozen contains the indices of frozen atoms |
| 25 | 1 | pfleura2 | INTEGER(KINT) Frozen(*),Cart(*),NFroz,NCart |
| 26 | 1 | pfleura2 | LOGICAL, ALLOCATABLE :: FCart(:) ! Na |
| 27 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: AtCart(:) !Na |
| 28 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: FrozDist(:) ! na |
| 29 | 1 | pfleura2 | INTEGER(KINT) NbFrag,IdxFrag |
| 30 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: Fragment(:),NbAtFrag(:) !na |
| 31 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: FragAt(:,:) !na,na |
| 32 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: FrozFrag(:,:) !na,3 |
| 33 | 1 | pfleura2 | ! INTEGER(KINT), ALLOCATABLE :: IdxFragAt(:) !na |
| 34 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: FrozBlock(:,:) !(na,0:na) |
| 35 | 1 | pfleura2 | REAL(KREAL), ALLOCATABLE :: DistFroz(:) !na |
| 36 | 1 | pfleura2 | |
| 37 | 1 | pfleura2 | INTEGER(KINT) :: IdxCaFaire, IAfaire |
| 38 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: LIAISONS(:,:) ! (Na,0:NMaxL) |
| 39 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: LiaisonsBis(:,:) ! (Na,0:NMaxL) |
| 40 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: LiaisonsIni(:,:) ! (Na,0:NMaxL) |
| 41 | 1 | pfleura2 | INTEGER(KINT), ALLOCATABLE :: CAFaire(:) ! (Na) |
| 42 | 1 | pfleura2 | |
| 43 | 1 | pfleura2 | |
| 44 | 1 | pfleura2 | real(KREAL) :: vx1,vy1,vz1,norm1 |
| 45 | 1 | pfleura2 | real(KREAL) :: vx2,vy2,vz2,norm2 |
| 46 | 1 | pfleura2 | real(KREAL) :: vx3,vy3,vz3,norm3 |
| 47 | 1 | pfleura2 | real(KREAL) :: vx4,vy4,vz4,norm4 |
| 48 | 1 | pfleura2 | real(KREAL) :: vx5,vy5,vz5,norm5 |
| 49 | 1 | pfleura2 | real(KREAL) :: val,val_d, d12, d13,d23,d |
| 50 | 1 | pfleura2 | Logical PasFini,Debug |
| 51 | 1 | pfleura2 | LOGICAL, ALLOCATABLE :: DejaFait(:),FCaf(:) !(na) |
| 52 | 1 | pfleura2 | Logical, ALLOCATABLE :: FrozAt(:) !T if this atom is frozen |
| 53 | 1 | pfleura2 | LOGICAL F1213, F1223,F1323 |
| 54 | 1 | pfleura2 | |
| 55 | 1 | pfleura2 | |
| 56 | 1 | pfleura2 | INTEGER(KINT) :: I,J,n0,n1,n2,n3,n4,IAt,IL,JL,IFrag,ITmp, K, KMax |
| 57 | 1 | pfleura2 | INTEGER(KINT) :: IMax, I3,I1,Ip, IFragFroz,IBeg |
| 58 | 1 | pfleura2 | INTEGER(KINT) :: I0, Izm, JAt,Izm0,Idx |
| 59 | 1 | pfleura2 | |
| 60 | 1 | pfleura2 | REAL(KREAL) :: sDihe, Pi, Sang |
| 61 | 1 | pfleura2 | |
| 62 | 1 | pfleura2 | INTERFACE |
| 63 | 1 | pfleura2 | function valid(string) result (isValid) |
| 64 | 1 | pfleura2 | CHARACTER(*), intent(in) :: string |
| 65 | 1 | pfleura2 | logical :: isValid |
| 66 | 1 | pfleura2 | END function VALID |
| 67 | 1 | pfleura2 | |
| 68 | 1 | pfleura2 | FUNCTION angle(v1x,v1y,v1z,norm1,v2x,v2y,v2z,norm2) |
| 69 | 1 | pfleura2 | use Path_module, only : Pi,KINT, KREAL |
| 70 | 1 | pfleura2 | real(KREAL) :: v1x,v1y,v1z,norm1 |
| 71 | 1 | pfleura2 | real(KREAL) :: v2x,v2y,v2z,norm2 |
| 72 | 1 | pfleura2 | real(KREAL) :: angle |
| 73 | 1 | pfleura2 | END FUNCTION ANGLE |
| 74 | 1 | pfleura2 | |
| 75 | 1 | pfleura2 | FUNCTION SinAngle(v1x,v1y,v1z,norm1,v2x,v2y,v2z,norm2) |
| 76 | 1 | pfleura2 | use Path_module, only : Pi,KINT, KREAL |
| 77 | 1 | pfleura2 | real(KREAL) :: v1x,v1y,v1z,norm1 |
| 78 | 1 | pfleura2 | real(KREAL) :: v2x,v2y,v2z,norm2 |
| 79 | 1 | pfleura2 | real(KREAL) :: SinAngle |
| 80 | 1 | pfleura2 | END FUNCTION SINANGLE |
| 81 | 1 | pfleura2 | |
| 82 | 1 | pfleura2 | |
| 83 | 1 | pfleura2 | FUNCTION angle_d(v1x,v1y,v1z,norm1,v2x,v2y,v2z,norm2,v3x,v3y,v3z,norm3) |
| 84 | 1 | pfleura2 | use Path_module, only : Pi,KINT, KREAL |
| 85 | 1 | pfleura2 | real(KREAL) :: v1x,v1y,v1z,norm1 |
| 86 | 1 | pfleura2 | real(KREAL) :: v2x,v2y,v2z,norm2 |
| 87 | 1 | pfleura2 | real(KREAL) :: v3x,v3y,v3z,norm3 |
| 88 | 1 | pfleura2 | real(KREAL) :: angle_d,ca,sa |
| 89 | 1 | pfleura2 | END FUNCTION ANGLE_D |
| 90 | 1 | pfleura2 | |
| 91 | 1 | pfleura2 | END INTERFACE |
| 92 | 1 | pfleura2 | |
| 93 | 1 | pfleura2 | Pi=dacos(-1.d0) |
| 94 | 1 | pfleura2 | debug=valid("calc_mixed_frag")
|
| 95 | 1 | pfleura2 | if (debug) Call Header("Entering Calc_mixed_frag")
|
| 96 | 1 | pfleura2 | if (na.le.2) THEN |
| 97 | 1 | pfleura2 | WRITE(*,*) "I do not work for less than 2 atoms :-p" |
| 98 | 1 | pfleura2 | RETURN |
| 99 | 1 | pfleura2 | END IF |
| 100 | 1 | pfleura2 | |
| 101 | 1 | pfleura2 | ALLOCATE(FrozDist(Na),Fragment(na), NbAtFrag(na),FragAt(na,na)) |
| 102 | 1 | pfleura2 | ALLOCATE(FCart(Na),AtCart(Na)) |
| 103 | 1 | pfleura2 | ALLOCATE(FrozFrag(na,3), FrozBlock(na,0:na)) |
| 104 | 1 | pfleura2 | ALLOCATE(DistFroz(na),Liaisons(na,0:NMaxL)) |
| 105 | 1 | pfleura2 | ALLOCATE(LiaisonsBis(na,0:NMaxL),LiaisonsIni(na,0:NMaxL)) |
| 106 | 1 | pfleura2 | ALLOCATE(CaFaire(na+1),DejaFait(Na),FCaf(na),FrozAt(na)) |
| 107 | 1 | pfleura2 | |
| 108 | 1 | pfleura2 | Ind_Zmat=0 |
| 109 | 1 | pfleura2 | |
| 110 | 1 | pfleura2 | ! Putting cart+frozen atoms into cart array |
| 111 | 1 | pfleura2 | FCart=.FALSE. |
| 112 | 1 | pfleura2 | NCart=0 |
| 113 | 1 | pfleura2 | Idx=1 |
| 114 | 1 | pfleura2 | DO WHILE (Frozen(Idx).NE.0) |
| 115 | 1 | pfleura2 | If (Frozen(Idx).LT.0) THEN |
| 116 | 1 | pfleura2 | DO I=Frozen(Idx-1),abs(Frozen(Idx)) |
| 117 | 1 | pfleura2 | IF (.NOT.FCart(I)) THEN |
| 118 | 1 | pfleura2 | NCart=NCart+1 |
| 119 | 1 | pfleura2 | AtCart(NCart)=I |
| 120 | 1 | pfleura2 | FCart(I)=.TRUE. |
| 121 | 1 | pfleura2 | END IF |
| 122 | 1 | pfleura2 | END DO |
| 123 | 1 | pfleura2 | ELSEIF (.NOT.FCart(Frozen(Idx))) THEN |
| 124 | 1 | pfleura2 | FCart(Frozen(Idx))=.TRUE. |
| 125 | 1 | pfleura2 | NCart=NCart+1 |
| 126 | 1 | pfleura2 | AtCart(NCart)=Frozen(Idx) |
| 127 | 1 | pfleura2 | END IF |
| 128 | 1 | pfleura2 | Idx=Idx+1 |
| 129 | 1 | pfleura2 | END DO |
| 130 | 1 | pfleura2 | NFroz=NCart |
| 131 | 1 | pfleura2 | Idx=1 |
| 132 | 1 | pfleura2 | DO WHILE (Cart(Idx).NE.0) |
| 133 | 1 | pfleura2 | If (Cart(Idx).LT.0) THEN |
| 134 | 1 | pfleura2 | DO I=Cart(Idx-1),abs(Cart(Idx)) |
| 135 | 1 | pfleura2 | IF (.NOT.FCart(I)) THEN |
| 136 | 1 | pfleura2 | NCart=NCart+1 |
| 137 | 1 | pfleura2 | AtCart(NCart)=I |
| 138 | 1 | pfleura2 | FCart(I)=.TRUE. |
| 139 | 1 | pfleura2 | END IF |
| 140 | 1 | pfleura2 | END DO |
| 141 | 1 | pfleura2 | ELSEIF (.NOT.FCart(Cart(Idx))) THEN |
| 142 | 1 | pfleura2 | FCart(Cart(Idx))=.TRUE. |
| 143 | 1 | pfleura2 | NCart=NCart+1 |
| 144 | 1 | pfleura2 | AtCart(NCart)=Cart(Idx) |
| 145 | 1 | pfleura2 | END IF |
| 146 | 1 | pfleura2 | Idx=Idx+1 |
| 147 | 1 | pfleura2 | END DO |
| 148 | 1 | pfleura2 | |
| 149 | 1 | pfleura2 | if (debug) THEN |
| 150 | 1 | pfleura2 | WRITE(*,'(1X,A,I4,A,I4,A)') "Found ",NFroz," frozen atoms, and a total of ",NCart," atoms described in cartesian coordinates" |
| 151 | 1 | pfleura2 | WRITE(*,*) "AtCart:",AtCart(1:NCart) |
| 152 | 1 | pfleura2 | END IF |
| 153 | 1 | pfleura2 | |
| 154 | 1 | pfleura2 | DejaFait=.FALSE. |
| 155 | 1 | pfleura2 | |
| 156 | 1 | pfleura2 | ! We cheat a lot: we will use ind_zmat et val_zmat to store |
| 157 | 1 | pfleura2 | ! the cartesian coordinates of the NCart atoms :-p |
| 158 | 1 | pfleura2 | DO I=1,NCart |
| 159 | 1 | pfleura2 | Iat=AtCart(I) |
| 160 | 1 | pfleura2 | ind_zmat(I,1)=Iat |
| 161 | 1 | pfleura2 | ind_zmat(I,2:5)=-1 |
| 162 | 1 | pfleura2 | val_zmat(I,1)=X(Iat) |
| 163 | 1 | pfleura2 | val_zmat(I,2)=Y(Iat) |
| 164 | 1 | pfleura2 | val_zmat(I,3)=Z(Iat) |
| 165 | 1 | pfleura2 | DejaFait(Iat)=.TRUE. |
| 166 | 1 | pfleura2 | idx_zmat(Iat)=I |
| 167 | 1 | pfleura2 | END DO |
| 168 | 1 | pfleura2 | |
| 169 | 1 | pfleura2 | |
| 170 | 1 | pfleura2 | izm=NCart |
| 171 | 1 | pfleura2 | |
| 172 | 1 | pfleura2 | ! We now calculate the connections |
| 173 | 1 | pfleura2 | Liaisons=0 |
| 174 | 1 | pfleura2 | LiaisonsBis=0 |
| 175 | 1 | pfleura2 | |
| 176 | 1 | pfleura2 | if (debug) THEN |
| 177 | 1 | pfleura2 | WRITE(*,*) "Liaisons initialized" |
| 178 | 1 | pfleura2 | ! WRITE(*,*) 'Covalent radii used' |
| 179 | 1 | pfleura2 | ! DO iat=1,na |
| 180 | 1 | pfleura2 | ! i=atome(iat) |
| 181 | 1 | pfleura2 | ! WRITE(*,*) Nom(I),Iat,r_cov(i),r_cov(i)*fact |
| 182 | 1 | pfleura2 | ! END DO |
| 183 | 1 | pfleura2 | END IF |
| 184 | 1 | pfleura2 | |
| 185 | 1 | pfleura2 | 1003 FORMAT(1X,I4,' - ',25(I5)) |
| 186 | 1 | pfleura2 | |
| 187 | 1 | pfleura2 | Call CalcCnct(na,atome,x,y,z,LIAISONS,r_cov,fact) |
| 188 | 1 | pfleura2 | |
| 189 | 1 | pfleura2 | if (debug) THEN |
| 190 | 1 | pfleura2 | WRITE(*,*) "Connections calculated" |
| 191 | 1 | pfleura2 | DO IL=1,na |
| 192 | 1 | pfleura2 | WRITE(IOOUT,1003) Il,(LIAISONS(IL,JL),JL=0,NMaxL) |
| 193 | 1 | pfleura2 | END DO |
| 194 | 1 | pfleura2 | END IF |
| 195 | 1 | pfleura2 | |
| 196 | 1 | pfleura2 | ! We get rid of bonds between cart atoms |
| 197 | 1 | pfleura2 | ! the trick is to do this on liaisons while keeping LiaisonsBis ok. |
| 198 | 1 | pfleura2 | |
| 199 | 1 | pfleura2 | LiaisonsIni=Liaisons |
| 200 | 1 | pfleura2 | LiaisonsBis=Liaisons |
| 201 | 1 | pfleura2 | |
| 202 | 1 | pfleura2 | DO I=1,NCart |
| 203 | 1 | pfleura2 | Iat=AtCart(I) |
| 204 | 1 | pfleura2 | if (debug) WRITE(*,'(20(1X,I3))') I,Iat, & |
| 205 | 1 | pfleura2 | (LiaisonsIni(Iat,Itmp),ITmp=0,LiaisonsIni(Iat,0)) |
| 206 | 1 | pfleura2 | DO J=1,LiaisonsIni(Iat,0) |
| 207 | 1 | pfleura2 | Jat=LiaisonsIni(Iat,J) |
| 208 | 1 | pfleura2 | IF (FCart(Jat)) THEN |
| 209 | 1 | pfleura2 | Call Annul(Liaisons,Iat,Jat) |
| 210 | 1 | pfleura2 | Call Annul(Liaisons,Jat,Iat) |
| 211 | 1 | pfleura2 | Call Annul(LiaisonsIni,Jat,Iat) |
| 212 | 1 | pfleura2 | Liaisons(Iat,0)=Liaisons(Iat,0)-1 |
| 213 | 1 | pfleura2 | Liaisons(Jat,0)=Liaisons(Jat,0)-1 |
| 214 | 1 | pfleura2 | LiaisonsIni(Jat,0)=LiaisonsIni(Jat,0)-1 |
| 215 | 1 | pfleura2 | END IF |
| 216 | 1 | pfleura2 | END DO |
| 217 | 1 | pfleura2 | END DO |
| 218 | 1 | pfleura2 | |
| 219 | 1 | pfleura2 | if (debug) THEN |
| 220 | 1 | pfleura2 | WRITE(*,*) "Connections omitting bonds between cart atoms" |
| 221 | 1 | pfleura2 | DO IL=1,na |
| 222 | 1 | pfleura2 | WRITE(IOOUT,1003) Il,(LIAISONS(IL,JL),JL=0,NMaxL) |
| 223 | 1 | pfleura2 | END DO |
| 224 | 1 | pfleura2 | END IF |
| 225 | 1 | pfleura2 | |
| 226 | 1 | pfleura2 | ! We decompose the system into fragments, but we omit on purpuse |
| 227 | 1 | pfleura2 | ! fragments consisting only of frozen atoms |
| 228 | 1 | pfleura2 | ! Now, frozblock will contain the frozen atom indices in a given fragment |
| 229 | 1 | pfleura2 | Fragment=0 |
| 230 | 1 | pfleura2 | NbAtFrag=0 |
| 231 | 1 | pfleura2 | FrozBlock=0 |
| 232 | 1 | pfleura2 | |
| 233 | 1 | pfleura2 | IdxFrag=0 |
| 234 | 1 | pfleura2 | NbFrag=0 |
| 235 | 1 | pfleura2 | |
| 236 | 1 | pfleura2 | Call Decomp_frag(na,liaisons,.NOT.Fcart,nbfrag,Fragment,NbAtFrag,FragAt) |
| 237 | 1 | pfleura2 | |
| 238 | 1 | pfleura2 | ! We compute FrozBlock now |
| 239 | 1 | pfleura2 | DO IFrag=1,NbFrag |
| 240 | 1 | pfleura2 | DO I=1,NbAtFrag(IFrag) |
| 241 | 1 | pfleura2 | Iat=FragAt(IFrag,I) |
| 242 | 1 | pfleura2 | IF (FCart(Iat)) THEN |
| 243 | 1 | pfleura2 | FrozBlock(IFrag,0)=FrozBlock(IFrag,0)+1 |
| 244 | 1 | pfleura2 | FrozBlock(IFrag,FrozBlock(IFrag,0))=IAt |
| 245 | 1 | pfleura2 | END IF |
| 246 | 1 | pfleura2 | END DO |
| 247 | 1 | pfleura2 | END DO |
| 248 | 1 | pfleura2 | |
| 249 | 1 | pfleura2 | if (debug) THEN |
| 250 | 1 | pfleura2 | WRITE(*,*) 'I found ',NbFrag, 'fragments with respectively ' |
| 251 | 1 | pfleura2 | WRITE(*,*) (NbAtFrag(I),I=1,NbFrag), 'atoms' |
| 252 | 1 | pfleura2 | WRITE(*,*) "Fragments atoms are now listed as F in the following" |
| 253 | 1 | pfleura2 | DO I=1,NbFrag |
| 254 | 1 | pfleura2 | WRITE(*,*) Na |
| 255 | 1 | pfleura2 | WRITE(*,*) 'Fragment ', i |
| 256 | 1 | pfleura2 | DO J=1,Na |
| 257 | 1 | pfleura2 | AtName=Nom(Atome(J)) |
| 258 | 1 | pfleura2 | IF (Fragment(J).EQ.I) AtName='F' |
| 259 | 1 | pfleura2 | WRITE(*,'(1X,A5,3(1X,F10.6))') AtName,X(J),Y(J),Z(J) |
| 260 | 1 | pfleura2 | END DO |
| 261 | 1 | pfleura2 | ! WRITE(*,*) "FragAt:",(FragAt(I,j),j=1,NbAtFrag(I)) |
| 262 | 1 | pfleura2 | END DO |
| 263 | 1 | pfleura2 | |
| 264 | 1 | pfleura2 | DO I=1,NbFrag |
| 265 | 1 | pfleura2 | WRITE(*,*) 'Fragment ', i |
| 266 | 1 | pfleura2 | WRITE(*,'(A,20(1X,I3))') "FragAt:",(FragAt(I,j),j=1,NbAtFrag(I)) |
| 267 | 1 | pfleura2 | WRITE(*,'(A,20(1X,I3))') "FrozBlock:",(FrozBlock(I,j),j=0,FrozBlock(I,0)) |
| 268 | 1 | pfleura2 | END DO |
| 269 | 1 | pfleura2 | END IF |
| 270 | 1 | pfleura2 | |
| 271 | 1 | pfleura2 | NFroz=0 |
| 272 | 1 | pfleura2 | DO IFrag=1,NbFrag |
| 273 | 1 | pfleura2 | If (FrozBlock(IFrag,0).NE.0) NFroz=NFroz+1 |
| 274 | 1 | pfleura2 | END DO |
| 275 | 1 | pfleura2 | |
| 276 | 1 | pfleura2 | IF (DEBUG) WRITE(*,'(1X,A,I4,A,I4,A)') "Found ",NFroz," fragment(s) with cart atoms, out of",NbFrag," fragment(s)" |
| 277 | 1 | pfleura2 | |
| 278 | 1 | pfleura2 | |
| 279 | 1 | pfleura2 | if (debug) THEN |
| 280 | 1 | pfleura2 | WRITE(*,*) "Connections before adding fragments" |
| 281 | 1 | pfleura2 | DO IL=1,na |
| 282 | 1 | pfleura2 | IF (Liaisons(IL,0).NE.0) WRITE(IOOUT,1003) Il,(LIAISONS(IL,JL),JL=0,NMaxL) |
| 283 | 1 | pfleura2 | END DO |
| 284 | 1 | pfleura2 | END IF |
| 285 | 1 | pfleura2 | |
| 286 | 1 | pfleura2 | ! We will now add the fragments containing non cart atoms. |
| 287 | 1 | pfleura2 | ! I am not sure that there is a best strategy to add them... |
| 288 | 1 | pfleura2 | ! so we add them in the order they were created :-( |
| 289 | 1 | pfleura2 | ! First only block with frozen atoms are added |
| 290 | 1 | pfleura2 | izm0=-1 |
| 291 | 1 | pfleura2 | IFrag=1 |
| 292 | 1 | pfleura2 | IZm=NCart |
| 293 | 1 | pfleura2 | FCaf=.FALSE. |
| 294 | 1 | pfleura2 | DO IFragFroz=1,NFroz |
| 295 | 1 | pfleura2 | DO WHILE (FrozBlock(IFrag,0).EQ.0) |
| 296 | 1 | pfleura2 | IFrag=IFrag+1 |
| 297 | 1 | pfleura2 | END DO |
| 298 | 1 | pfleura2 | ! each atom has at least one frozen atom that will serve as the seed |
| 299 | 1 | pfleura2 | ! of this fragment. |
| 300 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Adding fragment :', ifrag,'with',FrozBlock(IFrag,0),' frozen atoms' |
| 301 | 1 | pfleura2 | IF (FrozBlock(IFrag,0).EQ.1) THEN |
| 302 | 1 | pfleura2 | ! There is only one frozen atom, easy case ... |
| 303 | 1 | pfleura2 | Iat=FrozBlock(IFrag,1) |
| 304 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Only frozen atom of frag',iat |
| 305 | 1 | pfleura2 | DejaFait(iat)=.TRUE. |
| 306 | 1 | pfleura2 | IdxCaFaire=2 |
| 307 | 1 | pfleura2 | CaFaire(1)=iat |
| 308 | 1 | pfleura2 | CaFaire(2)=0 |
| 309 | 1 | pfleura2 | IaFaire=1 |
| 310 | 1 | pfleura2 | FCaf(Iat)=.TRUE. |
| 311 | 1 | pfleura2 | DO WHILE (CaFaire(IaFaire).NE.0) |
| 312 | 1 | pfleura2 | n1=CaFaire(IaFaire) |
| 313 | 1 | pfleura2 | I1=idx_zmat(n1) |
| 314 | 1 | pfleura2 | n2=ind_zmat(I1,2) |
| 315 | 1 | pfleura2 | n3=ind_zmat(I1,3) |
| 316 | 1 | pfleura2 | |
| 317 | 1 | pfleura2 | if (debug) WRITE(*,1003) n1,(LIAISONS(n1,JL),JL=0,NMaxL) |
| 318 | 1 | pfleura2 | DO I3=1,Liaisons(n1,0) |
| 319 | 1 | pfleura2 | IAt=Liaisons(n1,I3) |
| 320 | 1 | pfleura2 | ! PFL 2007.Apr.16 -> |
| 321 | 1 | pfleura2 | ! We add ALL atoms linked to n1 to CaFaire |
| 322 | 1 | pfleura2 | ! But we delete their link to n1 |
| 323 | 1 | pfleura2 | !! PFL 2007.Aug.28 -> |
| 324 | 1 | pfleura2 | ! re-add the test on FCaf in order not to put the same atom more than once in |
| 325 | 1 | pfleura2 | ! CaFaire array. |
| 326 | 1 | pfleura2 | IF (.NOT.FCaf(Iat)) THEN |
| 327 | 1 | pfleura2 | CaFaire(IdxCaFaire)=Iat |
| 328 | 1 | pfleura2 | IdxCaFaire=IdxCaFaire+1 |
| 329 | 1 | pfleura2 | CaFaire(IdxCaFaire)=0 |
| 330 | 1 | pfleura2 | FCaf(Iat)=.TRUE. |
| 331 | 1 | pfleura2 | END IF |
| 332 | 1 | pfleura2 | !! <-- PFL 2007.Aug.28 |
| 333 | 1 | pfleura2 | if (debug) WRITE(*,1003) Iat,(LIAISONS(Iat,JL),JL=0,NMaxL) |
| 334 | 1 | pfleura2 | Call Annul(Liaisons,Iat,n1) |
| 335 | 1 | pfleura2 | if (debug) WRITE(*,1003) Iat,(LIAISONS(Iat,JL),JL=0,NMaxL) |
| 336 | 1 | pfleura2 | Liaisons(iat,0)=Liaisons(Iat,0)-1 |
| 337 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Iafaire,n1,DejaFait,idxzmat,n2,n3',IaFaire,n1, & |
| 338 | 1 | pfleura2 | DejaFait(n1),idx_zmat(n1),n2,3 |
| 339 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Cafaire - 0', & |
| 340 | 1 | pfleura2 | (CaFaire(J),J=Iafaire,IdxCAfaire) |
| 341 | 1 | pfleura2 | |
| 342 | 1 | pfleura2 | |
| 343 | 1 | pfleura2 | ! <- PFL 2007.Apr.16 |
| 344 | 1 | pfleura2 | IF (.NOT.DejaFait(Iat)) THEN |
| 345 | 1 | pfleura2 | ! we add it to the Zmat |
| 346 | 1 | pfleura2 | ! WRITE(*,*) "coucou" |
| 347 | 1 | pfleura2 | call vecteur(n1,iat,x,y,z,vx1,vy1,vz1,norm1) |
| 348 | 1 | pfleura2 | ! WRITE(*,*) "coucou 2" |
| 349 | 1 | pfleura2 | izm=izm+1 |
| 350 | 1 | pfleura2 | IF (izm.EQ.2) THEN |
| 351 | 1 | pfleura2 | ! WRITE(*,*) "coucou 3" |
| 352 | 1 | pfleura2 | ind_zmat(izm,1)=IAt |
| 353 | 1 | pfleura2 | ind_zmat(izm,2)=n1 |
| 354 | 1 | pfleura2 | ind_zmat(izm,3:5)=0 |
| 355 | 1 | pfleura2 | if (n2.EQ.-1) n2=Iat |
| 356 | 1 | pfleura2 | END IF |
| 357 | 1 | pfleura2 | |
| 358 | 1 | pfleura2 | ! WRITE(*,*) "coucou 4" |
| 359 | 1 | pfleura2 | if ((izm.GE.3).AND.(n2.EQ.-1)) THEN |
| 360 | 1 | pfleura2 | ! WRITE(*,*) "coucou 5" |
| 361 | 1 | pfleura2 | ! WRITE(*,*) "coucou 3 bis" |
| 362 | 1 | pfleura2 | ! This atom is defined in cartesian coordinates |
| 363 | 1 | pfleura2 | ! and has not been used to put a non cart atom. |
| 364 | 1 | pfleura2 | ! we will find the closest atom linked to this one amongst the atoms |
| 365 | 1 | pfleura2 | ! already stored in ind_zmat |
| 366 | 1 | pfleura2 | d=1e9 |
| 367 | 1 | pfleura2 | JAt=-1 |
| 368 | 1 | pfleura2 | DO I=1,NCart |
| 369 | 1 | pfleura2 | If (ind_zmat(I,1).NE.n1) THEN |
| 370 | 1 | pfleura2 | call vecteur(n1,ind_zmat(I,1),x,y,z,vx2,vy2,vz2,norm2) |
| 371 | 1 | pfleura2 | SAng=Sinangle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 372 | 1 | pfleura2 | ! we take only atoms that are not aligned |
| 373 | 1 | pfleura2 | if ((norm2<=d).AND.(SAng.GT.0.09d0)) THEN |
| 374 | 1 | pfleura2 | Jat=ind_zmat(I,1) |
| 375 | 1 | pfleura2 | d=norm2 |
| 376 | 1 | pfleura2 | END IF |
| 377 | 1 | pfleura2 | END IF |
| 378 | 1 | pfleura2 | END DO |
| 379 | 1 | pfleura2 | if (JAt.EQ.-1) THEN |
| 380 | 1 | pfleura2 | WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 381 | 1 | pfleura2 | STOP |
| 382 | 1 | pfleura2 | END IF |
| 383 | 1 | pfleura2 | n2=JAt |
| 384 | 1 | pfleura2 | END IF! izm>=3 and n2.eq.-1 |
| 385 | 1 | pfleura2 | |
| 386 | 1 | pfleura2 | IF (izm.eq.3) THEN |
| 387 | 1 | pfleura2 | ind_zmat(izm,1)=Iat |
| 388 | 1 | pfleura2 | ind_zmat(izm,2)=n1 |
| 389 | 1 | pfleura2 | ind_zmat(izm,3)=n2 |
| 390 | 1 | pfleura2 | END IF ! izm=3 |
| 391 | 1 | pfleura2 | |
| 392 | 1 | pfleura2 | IF (izm.GE.4) THEN |
| 393 | 1 | pfleura2 | ! WRITE(*,*) "coucou 5 bis" |
| 394 | 1 | pfleura2 | IF (n3.EQ.-1) THEN |
| 395 | 1 | pfleura2 | ! This atom is defined in cartesian coordinates |
| 396 | 1 | pfleura2 | ! and has not been used to put a non cart atom. |
| 397 | 1 | pfleura2 | ! we will find the closest atom linked to this one amongst the atoms |
| 398 | 1 | pfleura2 | ! already stored in ind_zmat |
| 399 | 1 | pfleura2 | call vecteur(n1,n2,x,y,z,vx2,vy2,vz2,norm2) |
| 400 | 1 | pfleura2 | d=1e9 |
| 401 | 1 | pfleura2 | JAt=-1 |
| 402 | 1 | pfleura2 | DO I=1,NCart |
| 403 | 1 | pfleura2 | If ((ind_zmat(I,1).NE.n1).AND.(ind_zmat(I,1).NE.n2)) THEN |
| 404 | 1 | pfleura2 | call vecteur(n1,ind_zmat(I,1),x,y,z,vx3,vy3,vz3,norm3) |
| 405 | 1 | pfleura2 | SAng=Sinangle(vx3,vy3,vz3,norm3,vx2,vy2,vz2,norm2) |
| 406 | 1 | pfleura2 | if (debug) WRITE(*,*) "1-Trying izm,iat,n1,n2,n3,sang,d,norm3", & |
| 407 | 1 | pfleura2 | izm,iat,n1,n2,ind_zmat(I,1),sang,d,norm3 |
| 408 | 1 | pfleura2 | ! we take only atoms that are not aligned |
| 409 | 1 | pfleura2 | if ((norm3<=d).AND.(SAng.GT.0.09d0)) THEN |
| 410 | 1 | pfleura2 | Jat=ind_zmat(I,1) |
| 411 | 1 | pfleura2 | d=norm3 |
| 412 | 1 | pfleura2 | END IF |
| 413 | 1 | pfleura2 | END IF |
| 414 | 1 | pfleura2 | END DO |
| 415 | 1 | pfleura2 | if (JAt.EQ.-1) THEN |
| 416 | 1 | pfleura2 | WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 417 | 1 | pfleura2 | STOP |
| 418 | 1 | pfleura2 | END IF |
| 419 | 1 | pfleura2 | n3=JAt |
| 420 | 1 | pfleura2 | END IF |
| 421 | 1 | pfleura2 | ! ind_zmat(I1,3)=n3 |
| 422 | 1 | pfleura2 | Call add2indzmat(na,izm,Iat,n1,n2,n3,ind_zmat,x,y,z) |
| 423 | 1 | pfleura2 | END IF ! izm>=4 |
| 424 | 1 | pfleura2 | ! WRITE(*,*) "coucou 6" |
| 425 | 1 | pfleura2 | if (debug) THEN |
| 426 | 1 | pfleura2 | WRITE(*,*) 'ind_zmat 0',izm |
| 427 | 1 | pfleura2 | DO Ip=1,NCart |
| 428 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(ip,1:4) |
| 429 | 1 | pfleura2 | END DO |
| 430 | 1 | pfleura2 | SELECT CASE (NCart) |
| 431 | 1 | pfleura2 | CASE (1) |
| 432 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(2,1), ind_zmat(2,2) |
| 433 | 1 | pfleura2 | if (izm.GE.3) & |
| 434 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(3,1), ind_zmat(3,2), ind_zmat(3,3) |
| 435 | 1 | pfleura2 | Ibeg=4 |
| 436 | 1 | pfleura2 | CASE (2) |
| 437 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(3,1), ind_zmat(3,2), ind_zmat(3,3) |
| 438 | 1 | pfleura2 | Ibeg=4 |
| 439 | 1 | pfleura2 | CASE DEFAULT |
| 440 | 1 | pfleura2 | IBeg=NCart+1 |
| 441 | 1 | pfleura2 | END SELECT |
| 442 | 1 | pfleura2 | DO Ip=IBeg,izm |
| 443 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(Ip,1), & |
| 444 | 1 | pfleura2 | ind_zmat(Ip,2),ind_zmat(Ip,3), ind_zmat(Ip,4) |
| 445 | 1 | pfleura2 | END DO |
| 446 | 1 | pfleura2 | END IF |
| 447 | 1 | pfleura2 | |
| 448 | 1 | pfleura2 | idx_zmat(iat)=izm |
| 449 | 1 | pfleura2 | ! Call Annul(Liaisons,iat,n1) |
| 450 | 1 | pfleura2 | ! Liaisons(iat,0)=Liaisons(Iat,0)-1 |
| 451 | 1 | pfleura2 | ! Call Annul(Liaisons,n1,iat) |
| 452 | 1 | pfleura2 | n3=iat |
| 453 | 1 | pfleura2 | DejaFait(Iat)=.TRUE. |
| 454 | 1 | pfleura2 | END IF |
| 455 | 1 | pfleura2 | END DO |
| 456 | 1 | pfleura2 | IaFaire=IaFaire+1 |
| 457 | 1 | pfleura2 | |
| 458 | 1 | pfleura2 | if (debug) THEN |
| 459 | 1 | pfleura2 | WRITE(*,*) 'ind_zmat 5' |
| 460 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(1,1) |
| 461 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(2,1), ind_zmat(2,2) |
| 462 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(3,1), ind_zmat(3,2), ind_zmat(3,3) |
| 463 | 1 | pfleura2 | DO Ip=4,izm |
| 464 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(Ip,1), & |
| 465 | 1 | pfleura2 | ind_zmat(Ip,2),ind_zmat(Ip,3), ind_zmat(Ip,4) |
| 466 | 1 | pfleura2 | END DO |
| 467 | 1 | pfleura2 | END IF |
| 468 | 1 | pfleura2 | |
| 469 | 1 | pfleura2 | END Do ! DO WHILE CaFaire |
| 470 | 1 | pfleura2 | |
| 471 | 1 | pfleura2 | |
| 472 | 1 | pfleura2 | ELSE ! FrozBlock(I,0)==1 |
| 473 | 1 | pfleura2 | if (debug) WRITE(*,*) 'IFrag=',IFrag,'Frozblock(I,0)>1',Frozblock(IFrag,0) |
| 474 | 1 | pfleura2 | ! We have many frozen atoms for one fragment. We will have to choose |
| 475 | 1 | pfleura2 | ! the first one, and then to decide when to swich... |
| 476 | 1 | pfleura2 | Iat=0 |
| 477 | 1 | pfleura2 | I0=-1 |
| 478 | 1 | pfleura2 | DO I=1,FrozBlock(IFrag,0) |
| 479 | 1 | pfleura2 | JAt=FrozBlock(IFrag,I) |
| 480 | 1 | pfleura2 | if (debug) WRITE(*,*) Jat, & |
| 481 | 1 | pfleura2 | (LiaisonsBis(Jat,Itmp),Itmp=0,LiaisonsBis(Jat,0)) |
| 482 | 1 | pfleura2 | IF (LiaisonsBis(Jat,0).GT.I0) THEN |
| 483 | 1 | pfleura2 | I0=LiaisonsBis(Jat,0) |
| 484 | 1 | pfleura2 | Iat=Jat |
| 485 | 1 | pfleura2 | END IF |
| 486 | 1 | pfleura2 | END DO |
| 487 | 1 | pfleura2 | ! Iat is the starting frozen atom |
| 488 | 1 | pfleura2 | IF (debug) WRITE(*,*) 'Choosing atom ',iat,'as a starting atom for frag',ifrag |
| 489 | 1 | pfleura2 | DejaFait(iat)=.TRUE. |
| 490 | 1 | pfleura2 | IdxCaFaire=2 |
| 491 | 1 | pfleura2 | CaFaire(1)=iat |
| 492 | 1 | pfleura2 | CaFaire(2)=0 |
| 493 | 1 | pfleura2 | IaFaire=1 |
| 494 | 1 | pfleura2 | FCaf(Iat)=.TRUE. |
| 495 | 1 | pfleura2 | DO WHILE (CaFaire(IaFaire).NE.0) |
| 496 | 1 | pfleura2 | n1=CaFaire(IaFaire) |
| 497 | 1 | pfleura2 | I1=idx_zmat(n1) |
| 498 | 1 | pfleura2 | n2=ind_zmat(I1,2) |
| 499 | 1 | pfleura2 | n3=ind_zmat(I1,3) |
| 500 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Iafaire,n1,DejaFait,idxzmat,n2,n3',IaFaire,n1, & |
| 501 | 1 | pfleura2 | DejaFait(n1),idx_zmat(n1),n2,3 |
| 502 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Cafaire', & |
| 503 | 1 | pfleura2 | (CaFaire(J),J=Iafaire,IdxCAfaire) |
| 504 | 1 | pfleura2 | |
| 505 | 1 | pfleura2 | |
| 506 | 1 | pfleura2 | DO I3=1,Liaisons(n1,0) |
| 507 | 1 | pfleura2 | if (debug) WRITE(*,*) "Here, I3=",I3 |
| 508 | 1 | pfleura2 | IAt=Liaisons(n1,I3) |
| 509 | 1 | pfleura2 | ! PFL 2007.Apr.16 -> |
| 510 | 1 | pfleura2 | ! We add ALL atoms linked to n1 to CaFaire |
| 511 | 1 | pfleura2 | ! But we delete their link to n1 |
| 512 | 1 | pfleura2 | !! PFL 2007.Aug.28 -> |
| 513 | 1 | pfleura2 | ! re-add the test on FCaf in order not to put the same atom more than once in |
| 514 | 1 | pfleura2 | ! CaFaire array. |
| 515 | 1 | pfleura2 | IF (.NOT.FCaf(Iat)) THEN |
| 516 | 1 | pfleura2 | CaFaire(IdxCaFaire)=Iat |
| 517 | 1 | pfleura2 | IdxCaFaire=IdxCaFaire+1 |
| 518 | 1 | pfleura2 | CaFaire(IdxCaFaire)=0 |
| 519 | 1 | pfleura2 | FCaf(Iat)=.TRUE. |
| 520 | 1 | pfleura2 | END IF |
| 521 | 1 | pfleura2 | !! <-- PFL 2007.Aug.28 |
| 522 | 1 | pfleura2 | Call Annul(Liaisons,Iat,n1) |
| 523 | 1 | pfleura2 | Liaisons(iat,0)=Liaisons(Iat,0)-1 |
| 524 | 1 | pfleura2 | ! <- PFL 2007.Apr.16 |
| 525 | 1 | pfleura2 | IF (.NOT.DejaFait(Iat)) THEN |
| 526 | 1 | pfleura2 | ! we add it to the Zmat |
| 527 | 1 | pfleura2 | call vecteur(n1,iat,x,y,z,vx1,vy1,vz1,norm1) |
| 528 | 1 | pfleura2 | izm=izm+1 |
| 529 | 1 | pfleura2 | IF (izm.EQ.2) THEN |
| 530 | 1 | pfleura2 | ind_zmat(izm,1)=IAt |
| 531 | 1 | pfleura2 | ind_zmat(izm,2)=n1 |
| 532 | 1 | pfleura2 | ind_zmat(izm,3:5)=0 |
| 533 | 1 | pfleura2 | ELSE |
| 534 | 1 | pfleura2 | IF (n2.EQ.-1) THEN |
| 535 | 1 | pfleura2 | ! This atom is defined in cartesian coordinates |
| 536 | 1 | pfleura2 | ! and has not been used to put a non cart atom. |
| 537 | 1 | pfleura2 | ! we will find the closest atom linked to this one amongst the atoms |
| 538 | 1 | pfleura2 | ! already stored in ind_zmat |
| 539 | 1 | pfleura2 | d=1e9 |
| 540 | 1 | pfleura2 | JAt=-1 |
| 541 | 1 | pfleura2 | DO I=1,NCart |
| 542 | 1 | pfleura2 | If (ind_zmat(I,1).NE.n1) THEN |
| 543 | 1 | pfleura2 | call vecteur(n1,ind_zmat(I,1),x,y,z,vx2,vy2,vz2,norm2) |
| 544 | 1 | pfleura2 | SAng=Sinangle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 545 | 1 | pfleura2 | ! we take only atoms that are not aligned |
| 546 | 1 | pfleura2 | if ((norm2<=d).AND.(SAng.GT.0.09d0)) THEN |
| 547 | 1 | pfleura2 | Jat=ind_zmat(I,1) |
| 548 | 1 | pfleura2 | d=norm2 |
| 549 | 1 | pfleura2 | END IF |
| 550 | 1 | pfleura2 | END IF |
| 551 | 1 | pfleura2 | END DO |
| 552 | 1 | pfleura2 | if (JAt.EQ.-1) THEN |
| 553 | 1 | pfleura2 | WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 554 | 1 | pfleura2 | STOP |
| 555 | 1 | pfleura2 | END IF |
| 556 | 1 | pfleura2 | n2=JAt |
| 557 | 1 | pfleura2 | END IF |
| 558 | 1 | pfleura2 | ! ind_zmat(I1,2)=n2 |
| 559 | 1 | pfleura2 | if (izm.EQ.3) THEN |
| 560 | 1 | pfleura2 | ind_zmat(izm,1)=Iat |
| 561 | 1 | pfleura2 | ind_zmat(izm,2)=n1 |
| 562 | 1 | pfleura2 | ind_zmat(izm,3)=n2 |
| 563 | 1 | pfleura2 | ELSE |
| 564 | 1 | pfleura2 | IF (n3.EQ.-1) THEN |
| 565 | 1 | pfleura2 | ! This atom is defined in cartesian coordinates |
| 566 | 1 | pfleura2 | ! and has not been used to put a non cart atom. |
| 567 | 1 | pfleura2 | ! we will find the closest atom linked to this one amongst the atoms |
| 568 | 1 | pfleura2 | ! already stored in ind_zmat |
| 569 | 1 | pfleura2 | call vecteur(n1,n2,x,y,z,vx2,vy2,vz2,norm2) |
| 570 | 1 | pfleura2 | d=1e9 |
| 571 | 1 | pfleura2 | JAt=-1 |
| 572 | 1 | pfleura2 | DO I=1,NCart |
| 573 | 1 | pfleura2 | If ((ind_zmat(I,1).NE.n1).AND.(ind_zmat(I,1).NE.n2)) THEN |
| 574 | 1 | pfleura2 | call vecteur(n1,ind_zmat(I,1),x,y,z,vx3,vy3,vz3,norm3) |
| 575 | 1 | pfleura2 | SAng=Sinangle(vx3,vy3,vz3,norm3,vx2,vy2,vz2,norm2) |
| 576 | 1 | pfleura2 | if (debug) WRITE(*,*) "2-Trying izm,iat,n1,n2,n3,sang,d,norm3", & |
| 577 | 1 | pfleura2 | izm,iat,n1,n2,ind_zmat(I,1),sang,d,norm3 |
| 578 | 1 | pfleura2 | |
| 579 | 1 | pfleura2 | ! we take only atoms that are not aligned |
| 580 | 1 | pfleura2 | if ((norm3<=d).AND.(SAng.GT.0.09d0)) THEN |
| 581 | 1 | pfleura2 | Jat=ind_zmat(I,1) |
| 582 | 1 | pfleura2 | d=norm3 |
| 583 | 1 | pfleura2 | END IF |
| 584 | 1 | pfleura2 | END IF |
| 585 | 1 | pfleura2 | END DO |
| 586 | 1 | pfleura2 | if (JAt.EQ.-1) THEN |
| 587 | 1 | pfleura2 | WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 588 | 1 | pfleura2 | STOP |
| 589 | 1 | pfleura2 | END IF |
| 590 | 1 | pfleura2 | n3=JAt |
| 591 | 1 | pfleura2 | END IF |
| 592 | 1 | pfleura2 | ! ind_zmat(I1,3)=n3 |
| 593 | 1 | pfleura2 | Call add2indzmat(na,izm,Iat,n1,n2,n3,ind_zmat,x,y,z) |
| 594 | 1 | pfleura2 | END IF |
| 595 | 1 | pfleura2 | END IF |
| 596 | 1 | pfleura2 | idx_zmat(iat)=izm |
| 597 | 1 | pfleura2 | ! Call Annul(Liaisons,n1,iat) |
| 598 | 1 | pfleura2 | n3=iat |
| 599 | 1 | pfleura2 | DejaFait(Iat)=.TRUE. |
| 600 | 1 | pfleura2 | if (debug) WRITE(*,*) "For no reason, I3=",I3 |
| 601 | 1 | pfleura2 | END IF |
| 602 | 1 | pfleura2 | END DO |
| 603 | 1 | pfleura2 | IaFaire=IaFaire+1 |
| 604 | 1 | pfleura2 | |
| 605 | 1 | pfleura2 | if (debug) THEN |
| 606 | 1 | pfleura2 | WRITE(*,*) 'ind_zmat 6',izm |
| 607 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(1,1) |
| 608 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(2,1), ind_zmat(2,2) |
| 609 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(3,1), ind_zmat(3,2), ind_zmat(3,3) |
| 610 | 1 | pfleura2 | DO Ip=4,izm |
| 611 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(Ip,1), & |
| 612 | 1 | pfleura2 | ind_zmat(Ip,2),ind_zmat(Ip,3), ind_zmat(Ip,4) |
| 613 | 1 | pfleura2 | END DO |
| 614 | 1 | pfleura2 | END IF |
| 615 | 1 | pfleura2 | |
| 616 | 1 | pfleura2 | |
| 617 | 1 | pfleura2 | END Do ! DO WHILE CaFaire |
| 618 | 1 | pfleura2 | |
| 619 | 1 | pfleura2 | |
| 620 | 1 | pfleura2 | END IF ! FrozBlock(I,0)==1 |
| 621 | 1 | pfleura2 | |
| 622 | 1 | pfleura2 | IFrag=IFrag+1 |
| 623 | 1 | pfleura2 | |
| 624 | 1 | pfleura2 | END DO ! Loop on all fragments |
| 625 | 1 | pfleura2 | |
| 626 | 1 | pfleura2 | |
| 627 | 1 | pfleura2 | DO IFrag=1,NbFrag |
| 628 | 1 | pfleura2 | IF (FrozBlock(IFrag,0).EQ.0) THEN |
| 629 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Adding fragment :', ifrag,'with no frozen atoms' |
| 630 | 1 | pfleura2 | ! We have no frozen atoms for this fragment. We will have to choose |
| 631 | 1 | pfleura2 | ! the first atom to put. |
| 632 | 1 | pfleura2 | ! For now, we do not care of the 'central' atom (ie the one with |
| 633 | 1 | pfleura2 | ! no CP atoms...) |
| 634 | 1 | pfleura2 | ! We just take the atom that is the closest to the already placed |
| 635 | 1 | pfleura2 | ! atoms ! |
| 636 | 1 | pfleura2 | |
| 637 | 1 | pfleura2 | I0=0 |
| 638 | 1 | pfleura2 | I1=0 |
| 639 | 1 | pfleura2 | d=1e9 |
| 640 | 1 | pfleura2 | DO J=1,izm |
| 641 | 1 | pfleura2 | Jat=ind_zmat(J,1) |
| 642 | 1 | pfleura2 | DO I=1,NbAtfrag(IFrag) |
| 643 | 1 | pfleura2 | IAt=FragAt(IFrag,I) |
| 644 | 1 | pfleura2 | IF (.NOT.DejaFait(Iat)) THEN |
| 645 | 1 | pfleura2 | Call vecteur(Iat,Jat,x,y,z,vx1,vy1,vz1,norm1) |
| 646 | 1 | pfleura2 | IF (norm1.LT.d) THEN |
| 647 | 1 | pfleura2 | I1=Jat |
| 648 | 1 | pfleura2 | I0=Iat |
| 649 | 1 | pfleura2 | d=Norm1 |
| 650 | 1 | pfleura2 | END IF |
| 651 | 1 | pfleura2 | END IF |
| 652 | 1 | pfleura2 | END DO |
| 653 | 1 | pfleura2 | END DO |
| 654 | 1 | pfleura2 | |
| 655 | 1 | pfleura2 | Iat=I0 |
| 656 | 1 | pfleura2 | n1=I1 |
| 657 | 1 | pfleura2 | I1=idx_zmat(n1) |
| 658 | 1 | pfleura2 | n2=ind_zmat(I1,2) |
| 659 | 1 | pfleura2 | n3=ind_zmat(I1,3) |
| 660 | 1 | pfleura2 | |
| 661 | 1 | pfleura2 | IF (debug) WRITE(*,*) Iat,' starting atom for frag',ifrag |
| 662 | 1 | pfleura2 | |
| 663 | 1 | pfleura2 | |
| 664 | 1 | pfleura2 | call vecteur(n1,iat,x,y,z,vx1,vy1,vz1,norm1) |
| 665 | 1 | pfleura2 | izm=izm+1 |
| 666 | 1 | pfleura2 | IF (izm.EQ.2) THEN |
| 667 | 1 | pfleura2 | ind_zmat(izm,1)=IAt |
| 668 | 1 | pfleura2 | ind_zmat(izm,2)=n1 |
| 669 | 1 | pfleura2 | ind_zmat(izm,3:5)=0 |
| 670 | 1 | pfleura2 | ELSE |
| 671 | 1 | pfleura2 | IF (n2.EQ.-1) THEN |
| 672 | 1 | pfleura2 | ! This atom is defined in cartesian coordinates |
| 673 | 1 | pfleura2 | ! and has not been used to put a non cart atom. |
| 674 | 1 | pfleura2 | ! we will find the closest atom linked to this one amongst the atoms |
| 675 | 1 | pfleura2 | ! already stored in ind_zmat |
| 676 | 1 | pfleura2 | d=1e9 |
| 677 | 1 | pfleura2 | JAt=-1 |
| 678 | 1 | pfleura2 | DO I=1,NCart |
| 679 | 1 | pfleura2 | If (ind_zmat(I,1).NE.n1) THEN |
| 680 | 1 | pfleura2 | call vecteur(n1,ind_zmat(I,1),x,y,z,vx2,vy2,vz2,norm2) |
| 681 | 1 | pfleura2 | SAng=Sinangle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 682 | 1 | pfleura2 | ! we take only atoms that are not aligned |
| 683 | 1 | pfleura2 | if ((norm2<=d).AND.(SAng.GT.0.09d0)) THEN |
| 684 | 1 | pfleura2 | Jat=ind_zmat(I,1) |
| 685 | 1 | pfleura2 | d=norm2 |
| 686 | 1 | pfleura2 | END IF |
| 687 | 1 | pfleura2 | END IF |
| 688 | 1 | pfleura2 | END DO |
| 689 | 1 | pfleura2 | if (JAt.EQ.-1) THEN |
| 690 | 1 | pfleura2 | WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 691 | 1 | pfleura2 | STOP |
| 692 | 1 | pfleura2 | END IF |
| 693 | 1 | pfleura2 | n2=JAt |
| 694 | 1 | pfleura2 | END IF |
| 695 | 1 | pfleura2 | ! ind_zmat(I1,2)=n2 |
| 696 | 1 | pfleura2 | END IF |
| 697 | 1 | pfleura2 | if (izm.EQ.3) THEN |
| 698 | 1 | pfleura2 | ind_zmat(izm,1)=Iat |
| 699 | 1 | pfleura2 | ind_zmat(izm,2)=n1 |
| 700 | 1 | pfleura2 | ind_zmat(izm,3)=n2 |
| 701 | 1 | pfleura2 | ELSE |
| 702 | 1 | pfleura2 | IF (n3.EQ.-1) THEN |
| 703 | 1 | pfleura2 | ! This atom is defined in cartesian coordinates |
| 704 | 1 | pfleura2 | ! and has not been used to put a non cart atom. |
| 705 | 1 | pfleura2 | ! we will find the closest atom linked to this one amongst the atoms |
| 706 | 1 | pfleura2 | ! already stored in ind_zmat |
| 707 | 1 | pfleura2 | call vecteur(n1,n2,x,y,z,vx2,vy2,vz2,norm2) |
| 708 | 1 | pfleura2 | d=1e9 |
| 709 | 1 | pfleura2 | JAt=-1 |
| 710 | 1 | pfleura2 | DO I=1,NCart |
| 711 | 1 | pfleura2 | If ((ind_zmat(I,1).NE.n1).AND.(ind_zmat(I,1).NE.n2)) THEN |
| 712 | 1 | pfleura2 | call vecteur(n1,ind_zmat(I,1),x,y,z,vx3,vy3,vz3,norm3) |
| 713 | 1 | pfleura2 | SAng=Sinangle(vx3,vy3,vz3,norm3,vx2,vy2,vz2,norm2) |
| 714 | 1 | pfleura2 | if (debug) WRITE(*,*) "3-Trying izm,iat,n1,n2,n3,sang,d,norm3", & |
| 715 | 1 | pfleura2 | izm,iat,n1,n2,ind_zmat(I,1),sang,d,norm3 |
| 716 | 1 | pfleura2 | |
| 717 | 1 | pfleura2 | ! we take only atoms that are not aligned |
| 718 | 1 | pfleura2 | if ((norm3<=d).AND.(SAng.GT.0.09d0)) THEN |
| 719 | 1 | pfleura2 | Jat=ind_zmat(I,1) |
| 720 | 1 | pfleura2 | d=norm3 |
| 721 | 1 | pfleura2 | END IF |
| 722 | 1 | pfleura2 | END IF |
| 723 | 1 | pfleura2 | END DO |
| 724 | 1 | pfleura2 | if (JAt.EQ.-1) THEN |
| 725 | 1 | pfleura2 | WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 726 | 1 | pfleura2 | STOP |
| 727 | 1 | pfleura2 | END IF |
| 728 | 1 | pfleura2 | n3=JAt |
| 729 | 1 | pfleura2 | END IF |
| 730 | 1 | pfleura2 | ! ind_zmat(I1,3)=n3 |
| 731 | 1 | pfleura2 | Call add2indzmat(na,izm,Iat,n1,n2,n3,ind_zmat,x,y,z) |
| 732 | 1 | pfleura2 | END IF |
| 733 | 1 | pfleura2 | idx_zmat(iat)=izm |
| 734 | 1 | pfleura2 | |
| 735 | 1 | pfleura2 | |
| 736 | 1 | pfleura2 | DejaFait(iat)=.TRUE. |
| 737 | 1 | pfleura2 | IdxCaFaire=2 |
| 738 | 1 | pfleura2 | CaFaire(1)=iat |
| 739 | 1 | pfleura2 | CaFaire(2)=0 |
| 740 | 1 | pfleura2 | IaFaire=1 |
| 741 | 1 | pfleura2 | FCaf(Iat)=.TRUE. |
| 742 | 1 | pfleura2 | DO WHILE (CaFaire(IaFaire).NE.0) |
| 743 | 1 | pfleura2 | n1=CaFaire(IaFaire) |
| 744 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Iafaire,n1',IaFaire,n1, & |
| 745 | 1 | pfleura2 | DejaFait(n1),idx_zmat(n1) |
| 746 | 1 | pfleura2 | if (debug) WRITE(*,*) 'Cafaire', & |
| 747 | 1 | pfleura2 | (CaFaire(J),J=Iafaire,IdxCAfaire) |
| 748 | 1 | pfleura2 | I1=idx_zmat(n1) |
| 749 | 1 | pfleura2 | n2=ind_zmat(I1,2) |
| 750 | 1 | pfleura2 | n3=ind_zmat(I1,3) |
| 751 | 1 | pfleura2 | |
| 752 | 1 | pfleura2 | DO I3=1,Liaisons(n1,0) |
| 753 | 1 | pfleura2 | IAt=Liaisons(n1,I3) |
| 754 | 1 | pfleura2 | ! PFL 2007.Apr.16 -> |
| 755 | 1 | pfleura2 | ! We add ALL atoms linked to n1 to CaFaire |
| 756 | 1 | pfleura2 | ! But we delete their link to n1 |
| 757 | 1 | pfleura2 | !! PFL 2007.Aug.28 -> |
| 758 | 1 | pfleura2 | ! re-add the test on FCaf in order not to put the same atom more than once in |
| 759 | 1 | pfleura2 | ! CaFaire array. |
| 760 | 1 | pfleura2 | IF (.NOT.FCaf(Iat)) THEN |
| 761 | 1 | pfleura2 | CaFaire(IdxCaFaire)=Iat |
| 762 | 1 | pfleura2 | IdxCaFaire=IdxCaFaire+1 |
| 763 | 1 | pfleura2 | CaFaire(IdxCaFaire)=0 |
| 764 | 1 | pfleura2 | FCaf(Iat)=.TRUE. |
| 765 | 1 | pfleura2 | END IF |
| 766 | 1 | pfleura2 | !! <-- PFL 2007.Aug.28 |
| 767 | 1 | pfleura2 | Call Annul(Liaisons,Iat,n1) |
| 768 | 1 | pfleura2 | Liaisons(iat,0)=Liaisons(Iat,0)-1 |
| 769 | 1 | pfleura2 | ! <- PFL 2007.Apr.16 |
| 770 | 1 | pfleura2 | IF (.NOT.DejaFait(Iat)) THEN |
| 771 | 1 | pfleura2 | ! we add it to the Zmat |
| 772 | 1 | pfleura2 | call vecteur(n1,iat,x,y,z,vx1,vy1,vz1,norm1) |
| 773 | 1 | pfleura2 | izm=izm+1 |
| 774 | 1 | pfleura2 | IF (izm.EQ.2) THEN |
| 775 | 1 | pfleura2 | ind_zmat(izm,1)=IAt |
| 776 | 1 | pfleura2 | ind_zmat(izm,2)=n1 |
| 777 | 1 | pfleura2 | ind_zmat(izm,3:5)=0 |
| 778 | 1 | pfleura2 | ELSE |
| 779 | 1 | pfleura2 | IF (n2.EQ.-1) THEN |
| 780 | 1 | pfleura2 | ! This atom is defined in cartesian coordinates |
| 781 | 1 | pfleura2 | ! and has not been used to put a non cart atom. |
| 782 | 1 | pfleura2 | ! we will find the closest atom linked to this one amongst the atoms |
| 783 | 1 | pfleura2 | ! already stored in ind_zmat |
| 784 | 1 | pfleura2 | d=1e9 |
| 785 | 1 | pfleura2 | JAt=-1 |
| 786 | 1 | pfleura2 | DO I=1,NCart |
| 787 | 1 | pfleura2 | If (ind_zmat(I,1).NE.n1) THEN |
| 788 | 1 | pfleura2 | call vecteur(n1,ind_zmat(I,1),x,y,z,vx2,vy2,vz2,norm2) |
| 789 | 1 | pfleura2 | SAng=Sinangle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 790 | 1 | pfleura2 | ! we take only atoms that are not aligned |
| 791 | 1 | pfleura2 | if ((norm2<=d).AND.(SAng.GT.0.09d0)) THEN |
| 792 | 1 | pfleura2 | Jat=ind_zmat(I,1) |
| 793 | 1 | pfleura2 | d=norm2 |
| 794 | 1 | pfleura2 | END IF |
| 795 | 1 | pfleura2 | END IF |
| 796 | 1 | pfleura2 | END DO |
| 797 | 1 | pfleura2 | if (JAt.EQ.-1) THEN |
| 798 | 1 | pfleura2 | WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 799 | 1 | pfleura2 | STOP |
| 800 | 1 | pfleura2 | END IF |
| 801 | 1 | pfleura2 | n2=JAt |
| 802 | 1 | pfleura2 | END IF |
| 803 | 1 | pfleura2 | ! ind_zmat(I1,2)=n2 |
| 804 | 1 | pfleura2 | END IF |
| 805 | 1 | pfleura2 | if (izm.EQ.3) THEN |
| 806 | 1 | pfleura2 | ind_zmat(izm,1)=Iat |
| 807 | 1 | pfleura2 | ind_zmat(izm,2)=n1 |
| 808 | 1 | pfleura2 | ind_zmat(izm,3)=n2 |
| 809 | 1 | pfleura2 | ELSE |
| 810 | 1 | pfleura2 | IF (n3.EQ.-1) THEN |
| 811 | 1 | pfleura2 | ! This atom is defined in cartesian coordinates |
| 812 | 1 | pfleura2 | ! and has not been used to put a non cart atom. |
| 813 | 1 | pfleura2 | ! we will find the closest atom linked to this one amongst the atoms |
| 814 | 1 | pfleura2 | ! already stored in ind_zmat |
| 815 | 1 | pfleura2 | call vecteur(n1,n2,x,y,z,vx2,vy2,vz2,norm2) |
| 816 | 1 | pfleura2 | d=1e9 |
| 817 | 1 | pfleura2 | JAt=-1 |
| 818 | 1 | pfleura2 | DO I=1,NCart |
| 819 | 1 | pfleura2 | If ((ind_zmat(I,1).NE.n1).AND.(ind_zmat(I,1).NE.n2)) THEN |
| 820 | 1 | pfleura2 | call vecteur(n1,ind_zmat(I,1),x,y,z,vx3,vy3,vz3,norm3) |
| 821 | 1 | pfleura2 | SAng=Sinangle(vx3,vy3,vz3,norm3,vx2,vy2,vz2,norm2) |
| 822 | 1 | pfleura2 | if (debug) WRITE(*,*) "4-Trying izm,iat,n1,n2,n3,sang,d,norm3", & |
| 823 | 1 | pfleura2 | izm,iat,n1,n2,ind_zmat(I,1),sang,d,norm3 |
| 824 | 1 | pfleura2 | |
| 825 | 1 | pfleura2 | ! we take only atoms that are not aligned |
| 826 | 1 | pfleura2 | if ((norm3<=d).AND.(SAng.GT.0.09d0)) THEN |
| 827 | 1 | pfleura2 | Jat=ind_zmat(I,1) |
| 828 | 1 | pfleura2 | d=norm3 |
| 829 | 1 | pfleura2 | END IF |
| 830 | 1 | pfleura2 | END IF |
| 831 | 1 | pfleura2 | END DO |
| 832 | 1 | pfleura2 | if (JAt.EQ.-1) THEN |
| 833 | 1 | pfleura2 | WRITE(*,*) "All cart atoms are aligned. Case non treated for now. Contact PFL" |
| 834 | 1 | pfleura2 | STOP |
| 835 | 1 | pfleura2 | END IF |
| 836 | 1 | pfleura2 | n3=JAt |
| 837 | 1 | pfleura2 | END IF |
| 838 | 1 | pfleura2 | ! ind_zmat(I1,3)=n3 |
| 839 | 1 | pfleura2 | Call add2indzmat(na,izm,Iat,n1,n2,n3,ind_zmat,x,y,z) |
| 840 | 1 | pfleura2 | END IF |
| 841 | 1 | pfleura2 | idx_zmat(iat)=izm |
| 842 | 1 | pfleura2 | n3=iat |
| 843 | 1 | pfleura2 | DejaFait(Iat)=.TRUE. |
| 844 | 1 | pfleura2 | END IF |
| 845 | 1 | pfleura2 | END DO |
| 846 | 1 | pfleura2 | IaFaire=IaFaire+1 |
| 847 | 1 | pfleura2 | |
| 848 | 1 | pfleura2 | if (debug) THEN |
| 849 | 1 | pfleura2 | WRITE(*,*) 'ind_zmat 7',izm |
| 850 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(1,1) |
| 851 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(2,1), ind_zmat(2,2) |
| 852 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(3,1), ind_zmat(3,2), ind_zmat(3,3) |
| 853 | 1 | pfleura2 | DO Ip=4,izm |
| 854 | 1 | pfleura2 | WRITE(*,'(1X,4(1X,I5))') ind_zmat(Ip,1), & |
| 855 | 1 | pfleura2 | ind_zmat(Ip,2),ind_zmat(Ip,3), ind_zmat(Ip,4) |
| 856 | 1 | pfleura2 | END DO |
| 857 | 1 | pfleura2 | END IF |
| 858 | 1 | pfleura2 | |
| 859 | 1 | pfleura2 | |
| 860 | 1 | pfleura2 | END Do ! DO WHILE CaFaire |
| 861 | 1 | pfleura2 | END IF ! FrozBlock(IFrag,0).EQ.0 |
| 862 | 1 | pfleura2 | |
| 863 | 1 | pfleura2 | END DO ! Loop on all fragments without frozen atoms |
| 864 | 1 | pfleura2 | |
| 865 | 1 | pfleura2 | if (debug) THEN |
| 866 | 1 | pfleura2 | WRITE(*,*) Na+Izm |
| 867 | 1 | pfleura2 | WRITE(*,*) 'Done... :-(', izm
|
| 868 | 1 | pfleura2 | DO J=1,Na |
| 869 | 1 | pfleura2 | WRITE(*,'(1X,A5,3(1X,F10.6))') Nom(Atome(J)),X(J),Y(J),Z(J) |
| 870 | 1 | pfleura2 | END DO |
| 871 | 1 | pfleura2 | DO I=1,Izm |
| 872 | 1 | pfleura2 | J=ind_zmat(I,1) |
| 873 | 1 | pfleura2 | WRITE(*,'(1X,A5,3(1X,F10.6))') 'X ',X(J),Y(J),Z(J) |
| 874 | 1 | pfleura2 | END DO |
| 875 | 1 | pfleura2 | IF (izm.NE.Na) THEN |
| 876 | 1 | pfleura2 | WRITE(*,*) "Atoms not done:" |
| 877 | 1 | pfleura2 | DO I=1,Na |
| 878 | 1 | pfleura2 | IF (.NOT.DejaFait(I)) WRITE(*,'(I5)',ADVANCE='NO') I |
| 879 | 1 | pfleura2 | END DO |
| 880 | 1 | pfleura2 | END IF |
| 881 | 1 | pfleura2 | |
| 882 | 1 | pfleura2 | END IF |
| 883 | 1 | pfleura2 | |
| 884 | 1 | pfleura2 | |
| 885 | 1 | pfleura2 | ! We have ind_zmat. We calculate val_zmat :-) |
| 886 | 1 | pfleura2 | if (debug) WRITE(*,*) "Calculating val_zmat" |
| 887 | 1 | pfleura2 | |
| 888 | 1 | pfleura2 | SELECT CASE (NCart) |
| 889 | 1 | pfleura2 | CASE (1) |
| 890 | 1 | pfleura2 | val_zmat(2,2)=0.d0 |
| 891 | 1 | pfleura2 | val_zmat(2,3)=0.d0 |
| 892 | 1 | pfleura2 | val_zmat(3,3)=0.d0 |
| 893 | 1 | pfleura2 | n1=ind_zmat(2,1) |
| 894 | 1 | pfleura2 | n2=ind_zmat(2,2) |
| 895 | 1 | pfleura2 | CALL vecteur(n2,n1,x,y,z,vx1,vy1,vz1,norm1) |
| 896 | 1 | pfleura2 | val_zmat(2,1)=norm1 |
| 897 | 1 | pfleura2 | |
| 898 | 1 | pfleura2 | n1=ind_zmat(3,1) |
| 899 | 1 | pfleura2 | n2=ind_zmat(3,2) |
| 900 | 1 | pfleura2 | n3=ind_zmat(3,3) |
| 901 | 1 | pfleura2 | CALL vecteur(n2,n1,x,y,z,vx1,vy1,vz1,norm1) |
| 902 | 1 | pfleura2 | val_zmat(3,1)=norm1 |
| 903 | 1 | pfleura2 | |
| 904 | 1 | pfleura2 | CALL vecteur(n2,n3,x,y,z,vx2,vy2,vz2,norm2) |
| 905 | 1 | pfleura2 | val=angle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 906 | 1 | pfleura2 | val_zmat(3,2)=val |
| 907 | 1 | pfleura2 | IBeg=4 |
| 908 | 1 | pfleura2 | |
| 909 | 1 | pfleura2 | CASE (2) |
| 910 | 1 | pfleura2 | val_zmat(3,3)=0.d0 |
| 911 | 1 | pfleura2 | |
| 912 | 1 | pfleura2 | n1=ind_zmat(3,1) |
| 913 | 1 | pfleura2 | n2=ind_zmat(3,2) |
| 914 | 1 | pfleura2 | n3=ind_zmat(3,3) |
| 915 | 1 | pfleura2 | CALL vecteur(n2,n1,x,y,z,vx1,vy1,vz1,norm1) |
| 916 | 1 | pfleura2 | val_zmat(3,1)=norm1 |
| 917 | 1 | pfleura2 | |
| 918 | 1 | pfleura2 | CALL vecteur(n2,n3,x,y,z,vx2,vy2,vz2,norm2) |
| 919 | 1 | pfleura2 | val=angle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 920 | 1 | pfleura2 | val_zmat(3,2)=val |
| 921 | 1 | pfleura2 | IBeg=4 |
| 922 | 1 | pfleura2 | CASE DEFAULT |
| 923 | 1 | pfleura2 | Ibeg=NCart+1 |
| 924 | 1 | pfleura2 | END SELECT |
| 925 | 1 | pfleura2 | |
| 926 | 1 | pfleura2 | |
| 927 | 1 | pfleura2 | DO i=IBeg,na |
| 928 | 1 | pfleura2 | |
| 929 | 1 | pfleura2 | n1=ind_zmat(i,1) |
| 930 | 1 | pfleura2 | n2=ind_zmat(i,2) |
| 931 | 1 | pfleura2 | n3=ind_zmat(i,3) |
| 932 | 1 | pfleura2 | n4=ind_zmat(i,4) |
| 933 | 1 | pfleura2 | |
| 934 | 1 | pfleura2 | if (debug) WRITE(*,*) "Doing i,n1,n2,n3,n4",i,n1,n2,n3,n4 |
| 935 | 1 | pfleura2 | CALL vecteur(n2,n1,x,y,z,vx1,vy1,vz1,norm1) |
| 936 | 1 | pfleura2 | |
| 937 | 1 | pfleura2 | CALL vecteur(n2,n3,x,y,z,vx2,vy2,vz2,norm2) |
| 938 | 1 | pfleura2 | val=angle(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2) |
| 939 | 1 | pfleura2 | |
| 940 | 1 | pfleura2 | CALL vecteur(n3,n4,x,y,z,vx3,vy3,vz3,norm3) |
| 941 | 1 | pfleura2 | CALL produit_vect(vx1,vy1,vz1,norm1,vx2,vy2,vz2,norm2, & |
| 942 | 1 | pfleura2 | vx4,vy4,vz4,norm4) |
| 943 | 1 | pfleura2 | CALL produit_vect(vx3,vy3,vz3,norm3,vx2,vy2,vz2,norm2, & |
| 944 | 1 | pfleura2 | vx5,vy5,vz5,norm5) |
| 945 | 1 | pfleura2 | |
| 946 | 1 | pfleura2 | val_d=angle_d(vx4,vy4,vz4,norm4, vx5,vy5,vz5,norm5, & |
| 947 | 1 | pfleura2 | vx2,vy2,vz2,norm2) |
| 948 | 1 | pfleura2 | |
| 949 | 1 | pfleura2 | ! write(*,11) n1,n2,norm1,n3,val,n4,val_d |
| 950 | 1 | pfleura2 | !11 format (2(1x,i3),1x,f8.4,2(1x,i3,1x,f8.3)) |
| 951 | 1 | pfleura2 | |
| 952 | 1 | pfleura2 | val_zmat(i,1)=norm1 |
| 953 | 1 | pfleura2 | val_zmat(i,2)=val |
| 954 | 1 | pfleura2 | val_zmat(i,3)=val_d |
| 955 | 1 | pfleura2 | |
| 956 | 1 | pfleura2 | END DO |
| 957 | 1 | pfleura2 | |
| 958 | 1 | pfleura2 | if (debug) THEN |
| 959 | 1 | pfleura2 | WRITE(*,*) 'DBG Cre_Zmat_Constr: ind_zmat' |
| 960 | 1 | pfleura2 | DO I=1,na |
| 961 | 1 | pfleura2 | WRITE(*,'(1X,5I5)') (ind_zmat(i,j),j=1,5) |
| 962 | 1 | pfleura2 | END DO |
| 963 | 1 | pfleura2 | |
| 964 | 1 | pfleura2 | WRITE(*,*) 'DBG Cre_Zmat_Constr: Full zmat' |
| 965 | 1 | pfleura2 | DO I=1,NCart |
| 966 | 1 | pfleura2 | WRITE(*,'(1X,I5,3(1X,F11.6))') ind_zmat(i,1),(val_zmat(i,j),j=1,3) |
| 967 | 1 | pfleura2 | END DO |
| 968 | 1 | pfleura2 | DO I=NCart+1,Na |
| 969 | 1 | pfleura2 | 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) |
| 970 | 1 | pfleura2 | END DO |
| 971 | 1 | pfleura2 | |
| 972 | 1 | pfleura2 | END IF |
| 973 | 1 | pfleura2 | |
| 974 | 1 | pfleura2 | if (debug) WRITE(*,*) "Deallocate (FrozDist,Fragment, NbAtFrag,FragAt)" |
| 975 | 1 | pfleura2 | DEALLOCATE(FrozDist,Fragment, NbAtFrag,FragAt) |
| 976 | 1 | pfleura2 | if (debug) WRITE(*,*) "Deallocate FrozFrag, IdxFragAt, FrozBlock" |
| 977 | 1 | pfleura2 | ! DEALLOCATE(FrozFrag, IdxFragAt, FrozBlock) |
| 978 | 1 | pfleura2 | DEALLOCATE(FrozFrag,FrozBlock) |
| 979 | 1 | pfleura2 | if (debug) WRITE(*,*) "Deallocate (DistFroz,Liaisons)" |
| 980 | 1 | pfleura2 | DEALLOCATE(DistFroz,Liaisons) |
| 981 | 1 | pfleura2 | if (debug) WRITE(*,*) "Deallocate (LiaisonsIni)" |
| 982 | 1 | pfleura2 | DEALLOCATE(LiaisonsIni) |
| 983 | 1 | pfleura2 | if (debug) WRITE(*,*) "Deallocate(CaFaire,DejaFait,FrozAt)" |
| 984 | 1 | pfleura2 | DEALLOCATE(CaFaire,DejaFait,FrozAt) |
| 985 | 1 | pfleura2 | if (debug) WRITE(*,*) "Deallocate LiaisonsBis" |
| 986 | 1 | pfleura2 | DEALLOCATE(LiaisonsBis) |
| 987 | 1 | pfleura2 | if (debug) WRITE(*,*) "Deallocate FCart,AtCart,FCaf" |
| 988 | 1 | pfleura2 | DEALLOCATE(FCart,AtCart,FCaf) |
| 989 | 1 | pfleura2 | |
| 990 | 1 | pfleura2 | if (debug) Call Header("Exiting Calc_mixed_frag")
|
| 991 | 1 | pfleura2 | |
| 992 | 1 | pfleura2 | END SUBROUTINE Calc_mixed_frag |