root / src / Extrapol_cart.f90 @ 12
Historique | Voir | Annoter | Télécharger (12,03 ko)
| 1 |
SUBROUTINE Extrapol_cart(iopt,s,dist,x0,y0,z0,xgeom,Coef) |
|---|---|
| 2 |
|
| 3 |
! This subroutine constructs the path, and if dist<>Infinity, it samples |
| 4 |
! the path to obtain geometries. |
| 5 |
! Basically, you call it twice: i) dist=infinity, it will calculate the length of the path |
| 6 |
! ii) dist finite, it will give you the images you want along the path. |
| 7 |
! |
| 8 |
! For now, it gives equidistant geometries |
| 9 |
! |
| 10 |
|
| 11 |
!---------------------------------------------------------------------- |
| 12 |
! Copyright 2003-2014 Ecole Normale Supérieure de Lyon, |
| 13 |
! Centre National de la Recherche Scientifique, |
| 14 |
! Université Claude Bernard Lyon 1. All rights reserved. |
| 15 |
! |
| 16 |
! This work is registered with the Agency for the Protection of Programs |
| 17 |
! as IDDN.FR.001.100009.000.S.P.2014.000.30625 |
| 18 |
! |
| 19 |
! Authors: P. Fleurat-Lessard, P. Dayal |
| 20 |
! Contact: optnpath@gmail.com |
| 21 |
! |
| 22 |
! This file is part of "Opt'n Path". |
| 23 |
! |
| 24 |
! "Opt'n Path" is free software: you can redistribute it and/or modify |
| 25 |
! it under the terms of the GNU Affero General Public License as |
| 26 |
! published by the Free Software Foundation, either version 3 of the License, |
| 27 |
! or (at your option) any later version. |
| 28 |
! |
| 29 |
! "Opt'n Path" is distributed in the hope that it will be useful, |
| 30 |
! but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 31 |
! |
| 32 |
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
| 33 |
! GNU Affero General Public License for more details. |
| 34 |
! |
| 35 |
! You should have received a copy of the GNU Affero General Public License |
| 36 |
! along with "Opt'n Path". If not, see <http://www.gnu.org/licenses/>. |
| 37 |
! |
| 38 |
! Contact The Office of Technology Licensing, valorisation@ens-lyon.fr, |
| 39 |
! for commercial licensing opportunities. |
| 40 |
!---------------------------------------------------------------------- |
| 41 |
|
| 42 |
use Path_module |
| 43 |
use Io_module |
| 44 |
|
| 45 |
|
| 46 |
IMPLICIT NONE |
| 47 |
|
| 48 |
|
| 49 |
REAL(KREAL), INTENT(OUT) :: s |
| 50 |
! X0(Nat),Y0(Nat),Z0(Nat): reference geometry. |
| 51 |
REAL(KREAL), INTENT(IN) :: dist,X0(Nat),Y0(Nat),Z0(Nat) |
| 52 |
REAL(KREAL), INTENT(IN) :: Xgeom(NGeomI),Coef(NGeomI,NCoord) |
| 53 |
! Iopt: Number of the cycles for the optimization |
| 54 |
INTEGER(KINT), INTENT(IN) :: Iopt |
| 55 |
INTEGER(KINT) :: IdxGeom, I, J, K, Iat |
| 56 |
! NSpline is the number of points along the interpolating path |
| 57 |
INTEGER(KINT) :: NSpline |
| 58 |
! FileSpline: Filename to save the interpolating path coordinates |
| 59 |
CHARACTER(LCHARS) :: FileSpline,TmpChar |
| 60 |
REAL(KREAL) :: Rmsd, MRot(3, 3), ds, u |
| 61 |
|
| 62 |
REAL(KREAL), ALLOCATABLE :: XyzTmp(:,:), XyzTmp2(:,:) ! (Nat,3) |
| 63 |
REAL(KREAL), ALLOCATABLE :: DerXyz(:,:) ! Nat,3 |
| 64 |
|
| 65 |
|
| 66 |
LOGICAL :: debug, print, printspline |
| 67 |
LOGICAL, EXTERNAL :: valid |
| 68 |
|
| 69 |
!We will calculate the length of the path, in MW coordinates... |
| 70 |
! this is done is a stupid way: we interpolate the zmatrix values, |
| 71 |
! convert them into cartesian, weight the cartesian |
| 72 |
! and calculate the evolution of the distance ! |
| 73 |
! We have to follow the same procedure for every geometry |
| 74 |
! so even for the first one, we have to convert it from zmat |
| 75 |
! to cartesian ! |
| 76 |
|
| 77 |
debug=valid("pathcreate")
|
| 78 |
print=valid("printgeom")
|
| 79 |
|
| 80 |
printspline=(valid("printspline").AND.(dist<=1e30))
|
| 81 |
|
| 82 |
if (debug) Call Header("Entering Extrapol_cart")
|
| 83 |
|
| 84 |
! We want 100 points along the interpolating path |
| 85 |
NSpline=int(NMaxPtPath/100) |
| 86 |
|
| 87 |
if (printspline) THEN |
| 88 |
WRITE(TmpChar,'(I5)') Iopt |
| 89 |
FileSpline=Trim(adjustL(PathName)) // '_spline.' // AdjustL(TRIM(TmpChar)) |
| 90 |
OPEN(IOTMP,FILE=FileSpline) |
| 91 |
|
| 92 |
END IF |
| 93 |
|
| 94 |
|
| 95 |
ALLOCATE(XyzTmp(Nat,3),XyzTmp2(Nat,3),DerXyz(Nat,3)) |
| 96 |
|
| 97 |
! PFL 2011 June 22 |
| 98 |
! There was an alignment procedure there. |
| 99 |
! It has been moved to PathCreate before the |
| 100 |
! computation of the Spline coefficient. |
| 101 |
|
| 102 |
if (debug) THEN |
| 103 |
WRITE(*,*) "Extrapol_cart- L72 - geometries " |
| 104 |
DO I=1,NGeomI |
| 105 |
WRITE(*,*) "Geom ",I |
| 106 |
DO J=1,Nat |
| 107 |
If (renum) THEN |
| 108 |
Iat=Order(J) |
| 109 |
WRITE(*,'(1X,A10,3(1X,F15.8),A)') Trim(AtName(J)),XyzGeomI(I,1:3,Iat) |
| 110 |
ELSE |
| 111 |
Iat=OrderInv(J) |
| 112 |
WRITE(*,'(1X,A10,3(1X,F15.8),A)') Trim(AtName(Iat)),XyzGeomI(I,1:3,J) |
| 113 |
END IF |
| 114 |
END DO |
| 115 |
END DO |
| 116 |
END IF |
| 117 |
|
| 118 |
|
| 119 |
XyzGeomF(1,:,:)=XyzGeomI(1,:,:) |
| 120 |
|
| 121 |
|
| 122 |
! We initialize the first geometry |
| 123 |
|
| 124 |
XyzTmp=Reshape(XyzGeomI(1,:,:),(/Nat,3/),ORDER=(/2,1/)) |
| 125 |
|
| 126 |
|
| 127 |
|
| 128 |
s=0.d0 |
| 129 |
SGeom(1)=0.d0 |
| 130 |
|
| 131 |
if (printspline) THEN |
| 132 |
u=0.d0 |
| 133 |
DO Iat=1,Nat |
| 134 |
! We generate the interpolated coordinates |
| 135 |
if (Linear) THEN |
| 136 |
call LinearInt(u,XyzTmp2(Iat,1),DerXyz(Iat,1),NGeomI,xgeom(1),XyzGeomI(1,1,Iat)) |
| 137 |
call LinearInt(u,XyzTmp2(Iat,2),DerXyz(Iat,2),NGeomI,xgeom(1),XyzGeomI(1,2,Iat)) |
| 138 |
call LinearInt(u,XyzTmp2(Iat,3),DerXyz(Iat,3),NGeomI,xgeom(1),XyzGeomI(1,3,Iat)) |
| 139 |
|
| 140 |
ELSE |
| 141 |
call splintder(u,XyzTmp2(Iat,1),DerXyz(Iat,1),NGeomI,xgeom(1),XyzGeomI(1,1,Iat),Coef(1,3*Iat-2)) |
| 142 |
call splintder(u,XyzTmp2(Iat,2),DerXyz(Iat,2),NGeomI,xgeom(1),XyzGeomI(1,2,Iat),Coef(1,3*Iat-1)) |
| 143 |
call splintder(u,XyzTmp2(Iat,3),DerXyz(Iat,3),NGeomI,xgeom(1),XyzGeomI(1,3,Iat),Coef(1,3*Iat)) |
| 144 |
END IF |
| 145 |
END DO |
| 146 |
|
| 147 |
WRITE(IOTMP,*) Nat |
| 148 |
WRITE(IOTMP,'(1X,A,1X,F15.6)') "Debug Spline - Coord=Cart,s=",s |
| 149 |
DO Iat=1,Nat |
| 150 |
WRITE(IOTMP,'(1X,A2,3(1X,F15.6))') Nom(Atome(Iat)), & |
| 151 |
(XyzTmp2(Iat,1:3)) |
| 152 |
END DO |
| 153 |
END IF |
| 154 |
|
| 155 |
IdxGeom=1 |
| 156 |
|
| 157 |
DO K=1,NMaxPtPath |
| 158 |
u=real(K)/NMaxPtPath*(NGeomI-1.) |
| 159 |
|
| 160 |
DO Iat=1,Nat |
| 161 |
! We generate the interpolated coordinates |
| 162 |
if (Linear) THEN |
| 163 |
call LinearInt(u,XyzTmp2(Iat,1),DerXyz(Iat,1),NGeomI,xgeom(1),XyzGeomI(1,1,Iat)) |
| 164 |
call LinearInt(u,XyzTmp2(Iat,2),DerXyz(Iat,2),NGeomI,xgeom(1),XyzGeomI(1,2,Iat)) |
| 165 |
call LinearInt(u,XyzTmp2(Iat,3),DerXyz(Iat,3),NGeomI,xgeom(1),XyzGeomI(1,3,Iat)) |
| 166 |
|
| 167 |
ELSE |
| 168 |
call splintder(u,XyzTmp2(Iat,1),DerXyz(Iat,1),NGeomI,xgeom(1),XyzGeomI(1,1,Iat),Coef(1,3*Iat-2)) |
| 169 |
call splintder(u,XyzTmp2(Iat,2),DerXyz(Iat,2),NGeomI,xgeom(1),XyzGeomI(1,2,Iat),Coef(1,3*Iat-1)) |
| 170 |
call splintder(u,XyzTmp2(Iat,3),DerXyz(Iat,3),NGeomI,xgeom(1),XyzGeomI(1,3,Iat),Coef(1,3*Iat)) |
| 171 |
END IF |
| 172 |
END DO |
| 173 |
|
| 174 |
|
| 175 |
! PFL 2011 June 22: We now align on the previous one |
| 176 |
! as we do for internal coord interpolation |
| 177 |
|
| 178 |
! We align this geometry with the previous one |
| 179 |
|
| 180 |
! PFL 17/July/2006: only if we have more than 4 atoms. |
| 181 |
! IF (Nat.GT.4) THEN |
| 182 |
! PFL 24 Nov 2008 -> |
| 183 |
! If we have frozen atoms we align only those ones. |
| 184 |
! PFL 8 Feb 2011 -> |
| 185 |
! I add a flag to see if we should align or not. |
| 186 |
! For small systems, it might be better to let the user align himself |
| 187 |
IF (Align) THEN |
| 188 |
if (NFroz.GT.0) THEN |
| 189 |
Call AlignPartial(Nat, & |
| 190 |
xyzTmp(1,1),xyzTmp(1,2),xyzTMP(1,3), & |
| 191 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 192 |
FrozAtoms,MRot) |
| 193 |
ELSE |
| 194 |
Call CalcRmsd(Nat, & |
| 195 |
xyzTmp(1,1),xyzTmp(1,2),xyzTMP(1,3), & |
| 196 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 197 |
MRot,rmsd,.TRUE.,.TRUE.) |
| 198 |
END IF |
| 199 |
! <- PFL 24 Nov 2008 |
| 200 |
END IF |
| 201 |
! -> PFL 8 Feb 2011 |
| 202 |
! END IF |
| 203 |
|
| 204 |
|
| 205 |
|
| 206 |
ds=0. |
| 207 |
DO I=1,Nat |
| 208 |
DO J=1,3 |
| 209 |
ds=ds+MassAt(I)*(XYZTMp2(I,J)-XYZTmp(I,J))**2 |
| 210 |
XYZTmp(I,J)=XyzTMP2(I,J) |
| 211 |
ENDDO |
| 212 |
ENDDO |
| 213 |
s=s+sqrt(ds) |
| 214 |
|
| 215 |
! if (debug) WRITE(*,*) "Debug u,s,dist",u,s,dist |
| 216 |
|
| 217 |
if ((printspline).AND.(MOD(K,NSpline).EQ.0)) THEN |
| 218 |
WRITE(IOTMP,*) Nat |
| 219 |
WRITE(IOTMP,'(1X,A,1X,F15.6)') "Debug Spline - Coord=Cart,s=",s |
| 220 |
DO Iat=1,Nat |
| 221 |
WRITE(IOTMP,'(1X,A2,3(1X,F15.6))') Nom(Atome(Iat)), & |
| 222 |
(XyzTmp2(Iat,1:3)) |
| 223 |
END DO |
| 224 |
END IF |
| 225 |
|
| 226 |
|
| 227 |
if (s>=dist) THEN |
| 228 |
|
| 229 |
if (debug) THEN |
| 230 |
WRITE(*,*) "DBG Interpol_cart",s |
| 231 |
DO i=1,Nat |
| 232 |
WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)), & |
| 233 |
(XyzTmp2(I,J),J=1,3) |
| 234 |
END DO |
| 235 |
END IF |
| 236 |
|
| 237 |
s=s-dist |
| 238 |
IdxGeom=IdxGeom+1 |
| 239 |
SGeom(IdxGeom)=s+dist*(IdxGeom-1) |
| 240 |
|
| 241 |
! We align this geometry with the original one |
| 242 |
! PFL 17/July/2006: only if we have more than 4 atoms. |
| 243 |
! IF (Nat.GT.4) THEN |
| 244 |
! PFL 24 Nov 2008 -> |
| 245 |
! If we have frozen atoms we align only those ones. |
| 246 |
! PFL 8 Feb 2011 -> |
| 247 |
! I add a flag to see if we should align or not. |
| 248 |
! For small systems, it might be better to let the user align himself |
| 249 |
IF (Align) THEN |
| 250 |
if (NFroz.GT.0) THEN |
| 251 |
Call AlignPartial(Nat,x0,y0,z0, & |
| 252 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 253 |
FrozAtoms,MRot) |
| 254 |
ELSE |
| 255 |
Call CalcRmsd(Nat, x0,y0,z0, & |
| 256 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 257 |
MRot,rmsd,.TRUE.,.TRUE.) |
| 258 |
END IF |
| 259 |
! <- PFL 24 Nov 2008 |
| 260 |
END IF |
| 261 |
! -> PFL 8 Feb 2011 |
| 262 |
! END IF |
| 263 |
|
| 264 |
XyzGeomF(IdxGeom,:,:)=Reshape(XyzTmp2(:,:),(/3,Nat/),ORDER=(/2,1/)) |
| 265 |
XyzTangent(IdxGeom,:)=Reshape(DerXyz(:,:),(/3*Nat/)) |
| 266 |
|
| 267 |
if (print) THEN |
| 268 |
WRITE(IOOUT,'(1X,I5)') Nat |
| 269 |
WRITE(IOOUT,*) "# Cartesian coord for Geometry ",IdxGeom,K |
| 270 |
|
| 271 |
DO i=1,Nat |
| 272 |
WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)), & |
| 273 |
(XyzTmp2(I,J),J=1,3) |
| 274 |
END DO |
| 275 |
|
| 276 |
END IF |
| 277 |
END IF ! s>= dist |
| 278 |
ENDDO ! K |
| 279 |
|
| 280 |
|
| 281 |
if (s>=0.9*dist) THEN |
| 282 |
s=s-dist |
| 283 |
XyzTmp2=Reshape(XyzGeomI(NGeomI,:,:),(/Nat,3/),ORDER=(/2,1/)) |
| 284 |
|
| 285 |
if (printspline) THEN |
| 286 |
WRITE(IOTMP,*) Nat |
| 287 |
WRITE(IOTMP,*) "Debug Spline - Coord=Cart,s=",s |
| 288 |
DO Iat=1,Nat |
| 289 |
WRITE(IOTMP,'(1X,A2,3(1X,F15.6))') Nom(Atome(Iat)), & |
| 290 |
(XyzTmp2(Iat,1:3)) |
| 291 |
END DO |
| 292 |
END IF |
| 293 |
|
| 294 |
|
| 295 |
! We align this geometry with the original one |
| 296 |
! PFL 17/July/2006: only if we have more than 4 atoms. |
| 297 |
! IF (Nat.GT.4) THEN |
| 298 |
! PFL 24 Nov 2008 -> |
| 299 |
! If we have frozen atoms we align only those ones. |
| 300 |
! PFL 8 Feb 2011 -> |
| 301 |
! I add a flag to see if we should align or not. |
| 302 |
! For small systems, it might be better to let the user align himself |
| 303 |
IF (Align) THEN |
| 304 |
if (NFroz.GT.0) THEN |
| 305 |
Call AlignPartial(Nat,x0,y0,z0, & |
| 306 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 307 |
FrozAtoms,MRot) |
| 308 |
ELSE |
| 309 |
Call CalcRmsd(Nat, x0,y0,z0, & |
| 310 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 311 |
MRot,rmsd,.TRUE.,.TRUE.) |
| 312 |
END IF |
| 313 |
! <- PFL 24 Nov 2008 |
| 314 |
END IF |
| 315 |
! -> PFL 8 Feb 2011 |
| 316 |
! END IF |
| 317 |
|
| 318 |
IdxGeom=IdxGeom+1 |
| 319 |
SGeom(IdxGeom)=s+dist*(IdxGeom-1) |
| 320 |
|
| 321 |
IF (IdxGeom.GT.NGeomF) THEN |
| 322 |
WRITE(IOOUT,*) "!!! ERROR in Extrapol_cart !!!!" |
| 323 |
WRITE(IOOUT,*) "Too many structures. Increase NMaxPath" |
| 324 |
WRITE(*,*) "** PathCreate ***" |
| 325 |
WRITE(*,*) "Distribution of points along the path is wrong." |
| 326 |
WRITE(*,*) "Increase value of NMaxPtPath in the input file" |
| 327 |
WRITE(*,*) "Present value is:", NMaxPtPath |
| 328 |
STOP |
| 329 |
END IF |
| 330 |
|
| 331 |
|
| 332 |
! We align this geometry with the original one |
| 333 |
! PFL 17/July/2006: only if we have more than 4 atoms. |
| 334 |
! IF (Nat.GT.4) THEN |
| 335 |
! PFL 24 Nov 2008 -> |
| 336 |
! If we have frozen atoms we align only those ones. |
| 337 |
! PFL 8 Feb 2011 -> |
| 338 |
! I add a flag to see if we should align or not. |
| 339 |
! For small systems, it might be better to let the user align himself |
| 340 |
IF (Align) THEN |
| 341 |
if (NFroz.GT.0) THEN |
| 342 |
Call AlignPartial(Nat,x0,y0,z0, & |
| 343 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 344 |
FrozAtoms,MRot) |
| 345 |
ELSE |
| 346 |
Call CalcRmsd(Nat, x0,y0,z0, & |
| 347 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 348 |
MRot,rmsd,.TRUE.,.TRUE.) |
| 349 |
END IF |
| 350 |
! <- PFL 24 Nov 2008 |
| 351 |
END IF |
| 352 |
! -> PFL 8 Feb 2011 |
| 353 |
! END IF |
| 354 |
|
| 355 |
XyzGeomF(IdxGeom,:,:)=Reshape(XyzTmp2(:,:),(/3,Nat/),ORDER=(/2,1/)) |
| 356 |
XyzTangent(IdxGeom,:)=Reshape(DerXyz(:,:),(/3*Nat/)) |
| 357 |
|
| 358 |
if (print) THEN |
| 359 |
WRITE(IOOUT,'(1X,I5)') Nat |
| 360 |
WRITE(IOOUT,*) "# Cartesian coord for Geometry ",IdxGeom,K |
| 361 |
|
| 362 |
DO i=1,Nat |
| 363 |
WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)), & |
| 364 |
(XyzTmp2(I,J),J=1,3) |
| 365 |
END DO |
| 366 |
END IF |
| 367 |
END IF |
| 368 |
|
| 369 |
DEALLOCATE(XyzTmp,XyzTmp2) |
| 370 |
|
| 371 |
if (debug) WRITE(*,*) 's final =',s |
| 372 |
|
| 373 |
if (printspline) CLOSE(IOTMP) |
| 374 |
|
| 375 |
if (debug) Call Header("Extrapol_cart over")
|
| 376 |
|
| 377 |
END SUBROUTINE EXTRAPOL_CART |