hdiff output

r33307/reservoir_utils.f90 2017-09-13 18:30:38.122312441 +0100 r33306/reservoir_utils.f90 2017-09-13 18:30:38.362315632 +0100
238:       ENDIF238:       ENDIF
239:    ENDDO239:    ENDDO
240: 240: 
241:    !WRITE(MYUNIT,'(A,G20.10,I2.0)') "reservoir_utils>: potential quenched ", POTELquenched, WELLLOW241:    !WRITE(MYUNIT,'(A,G20.10,I2.0)') "reservoir_utils>: potential quenched ", POTELquenched, WELLLOW
242:    !ab2111> debug: only well 1242:    !ab2111> debug: only well 1
243:    !WELLLOW=1243:    !WELLLOW=1
244: 244: 
245:    !DO J2=1,3*NATOMS,3245:    !DO J2=1,3*NATOMS,3
246:    !   WRITE(*,'(3G20.10)') CONFIGALIGNED(J2),CONFIGALIGNED(J2+1),CONFIGALIGNED(J2+2)246:    !   WRITE(*,'(3G20.10)') CONFIGALIGNED(J2),CONFIGALIGNED(J2+1),CONFIGALIGNED(J2+2)
247:    !ENDDO247:    !ENDDO
248:    CALL ALIGN_DECIDE(RESPOINTS(:,WELLLOW),CONFIGQUENCHED(:),NATOMS,DEBUG,BOXLX,BOXLY,BOXLZ,.FALSE.,&248:    CALL MINPERMDIST(RESPOINTS(:,WELLLOW),CONFIGQUENCHED(:),NATOMS,DEBUG,BOXLX,BOXLY,BOXLZ,.FALSE.,&
249: &       TWOD,DISTANCEq,DIST2,RIGID,RMATBEST)249: &       TWOD,DISTANCEq,DIST2,RIGID,RMATBEST)
250:    !WRITE(*,'(A,3G20.10)') "reservoir_utils> rmatbest",CONFIGALIGNED(1),CONFIGALIGNED(2),CONFIGALIGNED(3)250:    !WRITE(*,'(A,3G20.10)') "reservoir_utils> rmatbest",CONFIGALIGNED(1),CONFIGALIGNED(2),CONFIGALIGNED(3)
251: !   CALL ALIGN_DECIDE(RESPOINTS(:,WELLLOW),CONFIGALIGNED(:),NATOMS,DEBUG,BOXLX,BOXLY,BOXLZ,.FALSE.,&251: !   CALL MINPERMDIST(RESPOINTS(:,WELLLOW),CONFIGALIGNED(:),NATOMS,DEBUG,BOXLX,BOXLY,BOXLZ,.FALSE.,&
252: !&       TWOD,DISTANCEq,DIST2,RIGID,RMATBEST)252: !&       TWOD,DISTANCEq,DIST2,RIGID,RMATBEST)
253: 253: 
254:    !DO J1=1,3254:    !DO J1=1,3
255:    !   DO J2=1,3255:    !   DO J2=1,3
256:    !      WRITE(*,'(A,2G20.10)') "r", RMATBEST(J1,J2),DISTANCEq256:    !      WRITE(*,'(A,2G20.10)') "r", RMATBEST(J1,J2),DISTANCEq
257:    !   ENDDO257:    !   ENDDO
258:    !ENDDO258:    !ENDDO
259:    !DO J2=1,3*NATOMS,3259:    !DO J2=1,3*NATOMS,3
260:    !   WRITE(*,'(3G20.10)') CONFIGALIGNED(J2),CONFIGALIGNED(J2+1),CONFIGALIGNED(J2+2)260:    !   WRITE(*,'(3G20.10)') CONFIGALIGNED(J2),CONFIGALIGNED(J2+1),CONFIGALIGNED(J2+2)
261:    !ENDDO261:    !ENDDO
265:    IF (DISTANCE2.GT.DISTTOL) THEN265:    IF (DISTANCE2.GT.DISTTOL) THEN
266:       WRITE(*,'(A,G10.10)') "reservoir_utils> Distance match for quenched configs not satisfied",DISTANCE266:       WRITE(*,'(A,G10.10)') "reservoir_utils> Distance match for quenched configs not satisfied",DISTANCE
267:       !STOP267:       !STOP
268:    ENDIF 268:    ENDIF 
269: 269: 
270:    !WRITE(MYUNIT,'(A,3G20.10)') "config before alignment> ",CONFIGALIGNED(1),CONFIGALIGNED(3),CONFIGALIGNED(4)270:    !WRITE(MYUNIT,'(A,3G20.10)') "config before alignment> ",CONFIGALIGNED(1),CONFIGALIGNED(3),CONFIGALIGNED(4)
271:    !WRITE(*,'(A,6G20.10)') "config before alignment> ",CONFIGALIGNED(1),CONFIGALIGNED(3),CONFIGALIGNED(4)&271:    !WRITE(*,'(A,6G20.10)') "config before alignment> ",CONFIGALIGNED(1),CONFIGALIGNED(3),CONFIGALIGNED(4)&
272:    !  &,DISTANCE,RMATBEST(1,1),RESPOINTS(1,1)272:    !  &,DISTANCE,RMATBEST(1,1),RESPOINTS(1,1)
273: 273: 
274:    !ab2111> debug274:    !ab2111> debug
275:    !CALL ALIGN_DECIDE(RESPOINTS(:,WELLLOW),CONFIGALIGNED(:),NATOMS,DEBUG,BOXLX,BOXLY,BOXLZ,.FALSE.,&275:    !CALL MINPERMDIST(RESPOINTS(:,WELLLOW),CONFIGALIGNED(:),NATOMS,DEBUG,BOXLX,BOXLY,BOXLZ,.FALSE.,&
276:    !  &       TWOD,DISTANCE,DIST2,RIGID,RMATBEST)276:    !  &       TWOD,DISTANCE,DIST2,RIGID,RMATBEST)
277: 277: 
278:    CALL ALIGN_DECIDE(CONFIGQUENCHED(:),CONFIGALIGNED(:),NATOMS,DEBUG,BOXLX,BOXLY,BOXLZ,.FALSE.,&278:    CALL MINPERMDIST(CONFIGQUENCHED(:),CONFIGALIGNED(:),NATOMS,DEBUG,BOXLX,BOXLY,BOXLZ,.FALSE.,&
279:      &       TWOD,DISTANCE,DIST2,RIGID,RMATBEST)279:      &       TWOD,DISTANCE,DIST2,RIGID,RMATBEST)
280: 280: 
281:    !WRITE(*,'(A,6G20.10)') "config after alignment> ",CONFIGALIGNED(1),CONFIGALIGNED(3),CONFIGALIGNED(4)&281:    !WRITE(*,'(A,6G20.10)') "config after alignment> ",CONFIGALIGNED(1),CONFIGALIGNED(3),CONFIGALIGNED(4)&
282:    !  &,DISTANCE,RMATBEST(1,2),RESPOINTS(1,1)282:    !  &,DISTANCE,RMATBEST(1,2),RESPOINTS(1,1)
283:    !STOP283:    !STOP
284:      !ab2111 284:      !ab2111 
285:    !POTEL_HSA = EMIN(WELLLOW) - (1./BETA(USERES)) * LOG(PW(WELLLOW))285:    !POTEL_HSA = EMIN(WELLLOW) - (1./BETA(USERES)) * LOG(PW(WELLLOW))
286:    POTEL_HSA = EMIN(WELLLOW) 286:    POTEL_HSA = EMIN(WELLLOW) 
287:    VNEW = EMIN(WELLLOW) 287:    VNEW = EMIN(WELLLOW) 
288: 288: 


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hdiff - version: 2.1.0