hdiff output

r30112/shannon.f90 2017-01-21 10:39:15.032184916 +0000 r30111/shannon.f90 2017-01-21 10:39:15.300203001 +0000
 51: LOCATIONBSAVE(1:NMINB)=LOCATIONB(1:NMINB); EMINSAVE(1:NMIN)=EMIN(1:NMIN); PFMINSAVE(1:NMIN)=PFMIN(1:NMIN) 51: LOCATIONBSAVE(1:NMINB)=LOCATIONB(1:NMINB); EMINSAVE(1:NMIN)=EMIN(1:NMIN); PFMINSAVE(1:NMIN)=PFMIN(1:NMIN)
 52: ETSSAVE(1:NTS)=ETS(1:NTS); KPLUSSAVE(1:NTS)=KPLUS(1:NTS); KMINUSSAVE(1:NTS)=KMINUS(1:NTS) 52: ETSSAVE(1:NTS)=ETS(1:NTS); KPLUSSAVE(1:NTS)=KPLUS(1:NTS); KMINUSSAVE(1:NTS)=KMINUS(1:NTS)
 53: TOPPOINTERSAVE(1:NMIN)=TOPPOINTER(1:NMIN); PLUSSAVE(1:NTS)=PLUS(1:NTS); MINUSSAVE(1:NTS)=MINUS(1:NTS) 53: TOPPOINTERSAVE(1:NMIN)=TOPPOINTER(1:NMIN); PLUSSAVE(1:NTS)=PLUS(1:NTS); MINUSSAVE(1:NTS)=MINUS(1:NTS)
 54: POINTERMSAVE(1:NTS)=POINTERM(1:NTS); POINTERPSAVE(1:NTS)=POINTERP(1:NTS) 54: POINTERMSAVE(1:NTS)=POINTERM(1:NTS); POINTERPSAVE(1:NTS)=POINTERP(1:NTS)
 55: PFMEANSAVE=PFMEAN; PFTOTALASAVE=PFTOTALA; PFTOTALBSAVE=PFTOTALB 55: PFMEANSAVE=PFMEAN; PFTOTALASAVE=PFTOTALA; PFTOTALBSAVE=PFTOTALB
 56: FVIBMINSAVE(1:NMIN)=FVIBMIN(1:NMIN); HORDERMINSAVE(1:NMIN)=HORDERMIN(1:NMIN) 56: FVIBMINSAVE(1:NMIN)=FVIBMIN(1:NMIN); HORDERMINSAVE(1:NMIN)=HORDERMIN(1:NMIN)
 57: IXMINSAVE(1:NMIN)=IXMIN(1:NMIN); IYMINSAVE(1:NMIN)=IYMIN(1:NMIN); IZMINSAVE(1:NMIN)=IZMIN(1:NMIN) 57: IXMINSAVE(1:NMIN)=IXMIN(1:NMIN); IYMINSAVE(1:NMIN)=IYMIN(1:NMIN); IZMINSAVE(1:NMIN)=IZMIN(1:NMIN)
 58:  58: 
 59: CALL GETBARRIER2(BARRIER,NGMIN,GLOBALMIN) 59: CALL GETBARRIER2(BARRIER,NGMIN,GLOBALMIN)
 60: DO J1=1,NMIN 60: DO J1=1,NMIN
 61:    IF (BARRIER(J1).LT.0.0D0) THEN 
 62:      BARRIER(J1)=0.0D0 
 63:      CYCLE 
 64:    ENDIF 
 65:    IF (J1.EQ.NGMIN) CYCLE 61:    IF (J1.EQ.NGMIN) CYCLE
 66:    BARRIER(J1)=BARRIER(J1)/ABS(EMIN(J1)-GLOBALMIN) 62:    BARRIER(J1)=BARRIER(J1)/ABS(EMIN(J1)-GLOBALMIN)
 67: ENDDO 63: ENDDO
 68: ! 64: !
 69: ! BARRIER contains barrier divided by PE difference from lowest minimum. 65: ! BARRIER contains barrier divided by PE difference from lowest minimum.
 70: ! 66: !
 71: !  Calculate partition functions for minima. Note that the total partition function 67: !  Calculate partition functions for minima. Note that the total partition function
 72: !  is not needed, just the totals for A and B. Since A and B sets are fixed here 68: !  is not needed, just the totals for A and B. Since A and B sets are fixed here
 73: !  we don;t need to change the totals. 69: !  we don;t need to change the totals.
 74: ! 70: !
179: PSUM=0.0D0175: PSUM=0.0D0
180: DO J1=1,NMIN176: DO J1=1,NMIN
181:    DUMMY=EXP(PFMIN(J1)-PFMIN(1)-LOG(PFNORM2))177:    DUMMY=EXP(PFMIN(J1)-PFMIN(1)-LOG(PFNORM2))
182:    DUMMY2=EXP(PFMIN(J1)-PFMIN(1)-LOG(PFNORM2))178:    DUMMY2=EXP(PFMIN(J1)-PFMIN(1)-LOG(PFNORM2))
183:    IF (DEBUG) WRITE(*,'(F20.10,I6,2G20.10)') EMIN(J1),HORDERMIN(J1),  &179:    IF (DEBUG) WRITE(*,'(F20.10,I6,2G20.10)') EMIN(J1),HORDERMIN(J1),  &
184:   &              EXP(-FVIBMIN(J1)/2.0D0-LOG(1.0D0*HORDERMIN(J1))-LOG(PFNORM1)+ FVIBMIN(1)/2.0D0 + LOG(1.0D0*HORDERMIN(1))),  &180:   &              EXP(-FVIBMIN(J1)/2.0D0-LOG(1.0D0*HORDERMIN(J1))-LOG(PFNORM1)+ FVIBMIN(1)/2.0D0 + LOG(1.0D0*HORDERMIN(1))),  &
185:   &              DUMMY181:   &              DUMMY
186:    SENTROPY=SENTROPY+DUMMY*LOG(DUMMY)182:    SENTROPY=SENTROPY+DUMMY*LOG(DUMMY)
187:    PSUM=PSUM+DUMMY183:    PSUM=PSUM+DUMMY
188:    IF (J1.NE.NGMIN) FRUSTRATION=FRUSTRATION+DUMMY*BARRIER(J1)184:    IF (J1.NE.NGMIN) FRUSTRATION=FRUSTRATION+DUMMY*BARRIER(J1)
189:    IF (J1.NE.NGMIN.AND.BARRIER(J1).GT.0.0D0) PRENORM=PRENORM+DUMMY185:    IF (J1.NE.NGMIN) PRENORM=PRENORM+DUMMY
190: !186: !
191: ! Maintain ordered list of the NPEQ highest probability minima at this temperature187: ! Maintain ordered list of the NPEQ highest probability minima at this temperature
192: !188: !
193:    sortloop: DO J3=1,NPEQ ! sort to find the largest barriers to product189:    sortloop: DO J3=1,NPEQ ! sort to find the largest barriers to product
194:       IF (DUMMY.GT.HIGHESTPEQ(J3)) THEN190:       IF (DUMMY.GT.HIGHESTPEQ(J3)) THEN
195:          DO J4=NPEQ,J3+1,-1191:          DO J4=NPEQ,J3+1,-1
196:             NHIGHESTPEQ(J4)=NHIGHESTPEQ(J4-1)192:             NHIGHESTPEQ(J4)=NHIGHESTPEQ(J4-1)
197:             HIGHESTPEQ(J4)=HIGHESTPEQ(J4-1)193:             HIGHESTPEQ(J4)=HIGHESTPEQ(J4-1)
198:          ENDDO194:          ENDDO
199:          NHIGHESTPEQ(J3)=J1195:          NHIGHESTPEQ(J3)=J1


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hdiff - version: 2.1.0