hdiff output

r32904/fetchz.f 2017-07-03 11:30:11.562475616 +0100 r32903/fetchz.f 2017-07-03 11:30:19.094575948 +0100
1937:       ENDIF1937:       ENDIF
1938:       IF (PRESSURE) WRITE(*,'(A)') ' fetchz> Lattice constant will be optimised for zero pressure'1938:       IF (PRESSURE) WRITE(*,'(A)') ' fetchz> Lattice constant will be optimised for zero pressure'
1939:       IF (INR.NE.1) THEN1939:       IF (INR.NE.1) THEN
1940:          IF (.NOT.(BFGSMINT.OR.BSMIN.OR.RKMIN)) 1940:          IF (.NOT.(BFGSMINT.OR.BSMIN.OR.RKMIN)) 
1941:      1         WRITE(*,'(A,F15.8)') ' fetchz> Value of pushoff from stationary points of the wrong index=',PUSHOFF1941:      1         WRITE(*,'(A,F15.8)') ' fetchz> Value of pushoff from stationary points of the wrong index=',PUSHOFF
1942:          IF (.NOT.(BFGSMINT.OR.BSMIN.OR.RKMIN)) WRITE(*,'(A,F15.8)') 1942:          IF (.NOT.(BFGSMINT.OR.BSMIN.OR.RKMIN)) WRITE(*,'(A,F15.8)') 
1943:      1          ' fetchz> A pushoff from stationary points of the wrong index may be applied when the RMS force <',PUSHCUT1943:      1          ' fetchz> A pushoff from stationary points of the wrong index may be applied when the RMS force <',PUSHCUT
1944:       ENDIF1944:       ENDIF
1945:       IF (PUSHOPTT) THEN1945:       IF (PUSHOPTT) THEN
1946:          WRITE(6,'(A,G20.10)') 'fetchz> pushoff from ts determined by golden section search in the range zero to +/- ',PUSHOFF1946:          WRITE(6,'(A,G20.10)') 'fetchz> pushoff from ts determined by golden section search in the range zero to +/- ',PUSHOFF
1947:          WRITE(6,'(A,I10,A,G20.10)') '        Maximum golden ratio iterations ',PUSHOPTMAX,' step size convergence ',PUSHOPTCONV  1947:          WRITE(6,'(A,G20.10)') '        Maximum golden ratio iterations ',PUSHOPTMAX,' step convergence condition ',PUSHOPTCONV 
1948:       ENDIF1948:       ENDIF
1949:       IF (RESIZE.NE.1.0D0) WRITE(*,'(A,F15.8)') ' fetchz> Initial coordinates will be scaled by a factor of ',RESIZE1949:       IF (RESIZE.NE.1.0D0) WRITE(*,'(A,F15.8)') ' fetchz> Initial coordinates will be scaled by a factor of ',RESIZE
1950: C     WRITE(*,'(A,E15.8)') ' fetchz> Eigenvalue shifting parameter=',SHIFTV1950: C     WRITE(*,'(A,E15.8)') ' fetchz> Eigenvalue shifting parameter=',SHIFTV
1951:       IF (FILTH.NE.0) WRITE(*,'(A,I6)') ' fetchz> Number to distinguish output files=',FILTH1951:       IF (FILTH.NE.0) WRITE(*,'(A,I6)') ' fetchz> Number to distinguish output files=',FILTH
1952:       IF (CONTAINER) WRITE(*,'(A,F15.5)') ' fetchz> System will be enclosed in a spherical container radius=',SQRT(RADIUS)1952:       IF (CONTAINER) WRITE(*,'(A,F15.5)') ' fetchz> System will be enclosed in a spherical container radius=',SQRT(RADIUS)
1953:       IF (FIXAFTER.GE.0) WRITE(*,'(A,I6)') ' fetchz> FIXIMAGE will be set permanently on after step ',FIXAFTER1953:       IF (FIXAFTER.GE.0) WRITE(*,'(A,I6)') ' fetchz> FIXIMAGE will be set permanently on after step ',FIXAFTER
1954:       IF (.NOT.PRINTPTS) WRITE(*,'(A,I6)') ' fetchz> Coordinates for intermediate steps will not be dumped to file points'1954:       IF (.NOT.PRINTPTS) WRITE(*,'(A,I6)') ' fetchz> Coordinates for intermediate steps will not be dumped to file points'
1955:       PRINT*1955:       PRINT*
1956: 1956: 
1957:       IF (IPRNT.NE.0) WRITE(*,'(A,I3)') ' fetchz> IPRNT set to ',IPRNT1957:       IF (IPRNT.NE.0) WRITE(*,'(A,I3)') ' fetchz> IPRNT set to ',IPRNT


r32904/keywords.f 2017-07-03 11:30:18.574569046 +0100 r32903/keywords.f 2017-07-03 11:30:19.358579466 +0100
5629: ! transition state if detected on the first cycle of5629: ! transition state if detected on the first cycle of
5630: ! a minimisation                                     - default x=0.015630: ! a minimisation                                     - default x=0.01
5631: ! 5631: ! 
5632:          ELSE IF (WORD .EQ. 'PUSHOFF') THEN5632:          ELSE IF (WORD .EQ. 'PUSHOFF') THEN
5633:             CALL READF(PUSHOFF)5633:             CALL READF(PUSHOFF)
5634: ! 5634: ! 
5635: ! PUSHOPT x  specifies a golden section search for the best pushoff value for the + and -5635: ! PUSHOPT x  specifies a golden section search for the best pushoff value for the + and -
5636: ! sides of a ts. The search will be bracketed in the range [0:x] and [0:-x].5636: ! sides of a ts. The search will be bracketed in the range [0:x] and [0:-x].
5637: ! defaults x=0.01, pushoffconv 1.0D-4, pushoptmax 1005637: ! defaults x=0.01, pushoffconv 1.0D-4, pushoptmax 100
5638: ! 5638: ! 
5639:          ELSE IF (WORD .EQ. 'PUSHOPT') THEN5639:          ELSE IF (WORD .EQ. 'PUSHOFF') THEN
5640:             PUSHOPTT=.TRUE.5640:             PUSHOPTT=.TRUE.
5641: !           REDOTS=0 ! allow different pushoffs - changes initial bracket region5641: !           REDOTS=0 ! allow different pushoffs - changes initial bracket region
5642:             IF (NITEMS.GT.1) CALL READF(PUSHOFF)5642:             IF (NITEMS.GT.1) CALL READF(PUSHOFF)
5643:             IF (NITEMS.GT.2) CALL READF(PUSHOPTCONV)5643:             IF (NITEMS.GT.2) CALL READF(PUSHOPTCONV)
5644:             IF (NITEMS.GT.3) CALL READI(PUSHOPTMAX)5644:             IF (NITEMS.GT.3) CALL READF(PUSHOPTMAX)
5645: ! 5645: ! 
5646: ! PV5646: ! PV
5647: ! 5647: ! 
5648:          ELSE IF (WORD.EQ.'PV') THEN5648:          ELSE IF (WORD.EQ.'PV') THEN
5649:             PV=.TRUE.5649:             PV=.TRUE.
5650:             IF (NITEMS.GT.1) CALL READF(PRESS)5650:             IF (NITEMS.GT.1) CALL READF(PRESS)
5651:             IF (NITEMS.GT.2) CALL READF(PVCONV)5651:             IF (NITEMS.GT.2) CALL READF(PVCONV)
5652:             IF (NITEMS.GT.3) CALL READF(PVTOL)5652:             IF (NITEMS.GT.3) CALL READF(PVTOL)
5653:             IF (NITEMS.GT.4) CALL READI(PVSTEPS)5653:             IF (NITEMS.GT.4) CALL READI(PVSTEPS)
5654:          ELSE IF (WORD.EQ.'PVTS') THEN5654:          ELSE IF (WORD.EQ.'PVTS') THEN


r32904/path.f 2017-07-03 11:30:18.834572483 +0100 r32903/path.f 2017-07-03 11:30:19.618582931 +0100
177:             ASTEP=0.0D0177:             ASTEP=0.0D0
178:             BSTEP=PUSHOFF178:             BSTEP=PUSHOFF
179:             CSTEP = BSTEP - (BSTEP - ASTEP) / GOLDEN179:             CSTEP = BSTEP - (BSTEP - ASTEP) / GOLDEN
180:             DSTEP = ASTEP + (BSTEP - ASTEP) / GOLDEN180:             DSTEP = ASTEP + (BSTEP - ASTEP) / GOLDEN
181:             IF (DEBUG) WRITE(6,'(A,4G20.10,A)') 'path> golden a, b, c, d=',ASTEP,BSTEP,CSTEP,DSTEP,' initially'181:             IF (DEBUG) WRITE(6,'(A,4G20.10,A)') 'path> golden a, b, c, d=',ASTEP,BSTEP,CSTEP,DSTEP,' initially'
182:             DO J1=1,100182:             DO J1=1,100
183:                QC(1:NOPT)=QINIT(1:NOPT)+CSTEP*VECS(1:NOPT)183:                QC(1:NOPT)=QINIT(1:NOPT)+CSTEP*VECS(1:NOPT)
184:                QD(1:NOPT)=QINIT(1:NOPT)+DSTEP*VECS(1:NOPT)184:                QD(1:NOPT)=QINIT(1:NOPT)+DSTEP*VECS(1:NOPT)
185:                CALL POTENTIAL(QC,ENERGYC,VNEW,.FALSE.,.FALSE.,RMS,.FALSE.,.FALSE.)185:                CALL POTENTIAL(QC,ENERGYC,VNEW,.FALSE.,.FALSE.,RMS,.FALSE.,.FALSE.)
186:                CALL POTENTIAL(QD,ENERGYD,VNEW,.FALSE.,.FALSE.,RMS,.FALSE.,.FALSE.)186:                CALL POTENTIAL(QD,ENERGYD,VNEW,.FALSE.,.FALSE.,RMS,.FALSE.,.FALSE.)
187:                IF (DEBUG) WRITE(6,'(A,4G25.15)') 'path> energy at ts, C and D and diff=',187:                IF (DEBUG) WRITE(6,'(A,4G25.15)') 'path> energy at ts, C and D and diff=',ETS,ENERGYC,ENERGYD,MIN(ENERGYC,ENERGYD)-ETS  
188:      &                    ETS,ENERGYC,ENERGYD,MIN(ENERGYC,ENERGYD)-ETS   
189:                IF (ENERGYC.LT.ENERGYD) THEN188:                IF (ENERGYC.LT.ENERGYD) THEN
190:                   BSTEP=DSTEP189:                   BSTEP=DSTEP
191:                ELSE190:                ELSE
192:                   ASTEP=CSTEP191:                   ASTEP=CSTEP
193:                ENDIF192:                ENDIF
194:                CSTEP = BSTEP - (BSTEP - ASTEP) / GOLDEN193:                CSTEP = BSTEP - (BSTEP - ASTEP) / GOLDEN
195:                DSTEP = ASTEP + (BSTEP - ASTEP) / GOLDEN194:                DSTEP = ASTEP + (BSTEP - ASTEP) / GOLDEN
196:                IF (DEBUG) WRITE(6,'(A,4G20.10)') 'path> golden a, b, c, d=',ASTEP,BSTEP,CSTEP,DSTEP195:                IF (DEBUG) WRITE(6,'(A,4G20.10)') 'path> golden a, b, c, d=',ASTEP,BSTEP,CSTEP,DSTEP
197:                IF (ABS(ASTEP-BSTEP).LT.1.0D-6) THEN196:                IF (ABS(ASTEP-BSTEP).LT.1.0D-6) THEN
198:                   ASTEP=(ASTEP+BSTEP)/2.0D0197:                   ASTEP=(ASTEP+BSTEP)/2.0D0
199:                   Q(1:NOPT)=QINIT(1:NOPT)+ASTEP*VECS(1:NOPT)198:                   Q(1:NOPT)=QINIT(1:NOPT)+ASTEP*VECS(1:NOPT)
200:                   STEP(1:NOPT)=ASTEP*VECS(1:NOPT)199:                   STEP(1:NOPT)=ASTEP*VECS(1:NOPT)
201:                   EXIT200:                   EXIT
202:                ENDIF201:                ENDIF
203:             ENDDO202:             ENDDO
204:             WRITE(6,'(A,3G25.15)') 'path> golden section + pushoff, energy and delta energy: ',203:             WRITE(6,'(A,3G25.15)') 'path> golden section + pushoff and delta energy: ',
205:      &                              ASTEP,MIN(ENERGYC,ENERGYD),MIN(ENERGYC,ENERGYD)-ETS204:      &                              ASTEP,MIN(ENERGYC,ENERGYD),MIN(ENERGYC,ENERGYD)-ETS
206:          ENDIF205:          ENDIF
207:          206:          
208:          IF (RKMIN) RMS=1.0D0207:          IF (RKMIN) RMS=1.0D0
209:          MFLAG=.FALSE.208:          MFLAG=.FALSE.
210:          BFGSSTEP=.FALSE.209:          BFGSSTEP=.FALSE.
211:          BFGSTST=.FALSE.210:          BFGSTST=.FALSE.
212:          IF (BFGSMINT) THEN211:          IF (BFGSMINT) THEN
213:             IF (UNRST.OR.(CHRMMT.AND.INTMINT)) THEN212:             IF (UNRST.OR.(CHRMMT.AND.INTMINT)) THEN
214:                 CALL MYLBFGS(NINTS,MUPDATE,Q,.FALSE.,MFLAG,ENERGY,RMS2,EREAL,RMS,BFGSSTEPS,213:                 CALL MYLBFGS(NINTS,MUPDATE,Q,.FALSE.,MFLAG,ENERGY,RMS2,EREAL,RMS,BFGSSTEPS,
506:             CSTEP = BSTEP - (BSTEP - ASTEP) / GOLDEN505:             CSTEP = BSTEP - (BSTEP - ASTEP) / GOLDEN
507:             DSTEP = ASTEP + (BSTEP - ASTEP) / GOLDEN506:             DSTEP = ASTEP + (BSTEP - ASTEP) / GOLDEN
508:             IF (DEBUG) WRITE(6,'(A,4G20.10)') 'path> golden a, b, c, d=',ASTEP,BSTEP,CSTEP,DSTEP507:             IF (DEBUG) WRITE(6,'(A,4G20.10)') 'path> golden a, b, c, d=',ASTEP,BSTEP,CSTEP,DSTEP
509:             IF (ABS(ASTEP-BSTEP).LT.1.0D-6) THEN508:             IF (ABS(ASTEP-BSTEP).LT.1.0D-6) THEN
510:                ASTEP=(ASTEP+BSTEP)/2.0D0509:                ASTEP=(ASTEP+BSTEP)/2.0D0
511:                Q(1:NOPT)=QINIT(1:NOPT)+ASTEP*VECS(1:NOPT)510:                Q(1:NOPT)=QINIT(1:NOPT)+ASTEP*VECS(1:NOPT)
512:                STEP(1:NOPT)=ASTEP*VECS(1:NOPT)511:                STEP(1:NOPT)=ASTEP*VECS(1:NOPT)
513:                EXIT512:                EXIT
514:             ENDIF513:             ENDIF
515:          ENDDO514:          ENDDO
516:          WRITE(6,'(A,3G25.15)') 'path> golden section - pushoff, energy and delta energy: ',515:          WRITE(6,'(A,3G25.15)') 'path> golden section - pushoff and delta energy: ',
517:      &                           ASTEP,MIN(ENERGYC,ENERGYD),MIN(ENERGYC,ENERGYD)-ETS516:      &                           ASTEP,MIN(ENERGYC,ENERGYD),MIN(ENERGYC,ENERGYD)-ETS
518:       ENDIF517:       ENDIF
519: 518: 
520:       IF (UNRST) THEN ! jmc new intstep stuff 519:       IF (UNRST) THEN ! jmc new intstep stuff 
521:          DO J1=1,nres520:          DO J1=1,nres
522:             c(1,J1)=QINIT(6*(J1-1)+1)521:             c(1,J1)=QINIT(6*(J1-1)+1)
523:             c(2,J1)=QINIT(6*(J1-1)+2)522:             c(2,J1)=QINIT(6*(J1-1)+2)
524:             c(3,J1)=QINIT(6*(J1-1)+3)523:             c(3,J1)=QINIT(6*(J1-1)+3)
525:             c(1,J1+nres)=QINIT(6*(J1-1)+4)524:             c(1,J1+nres)=QINIT(6*(J1-1)+4)
526:             c(2,J1+nres)=QINIT(6*(J1-1)+5)525:             c(2,J1+nres)=QINIT(6*(J1-1)+5)


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hdiff - version: 2.1.0