hdiff output

r29343/shannon.f90 2015-11-17 23:34:39.869844075 +0000 r29342/shannon.f90 2015-11-17 23:34:40.065846704 +0000
127: 127: 
128: PFTOTALA=0.0D0128: PFTOTALA=0.0D0
129: DO J2=1,NMINA129: DO J2=1,NMINA
130:    PFTOTALA=PFTOTALA+EXP(PFMIN(LOCATIONA(J2))-PFMIN(LOCATIONA(1)))130:    PFTOTALA=PFTOTALA+EXP(PFMIN(LOCATIONA(J2))-PFMIN(LOCATIONA(1)))
131: ENDDO131: ENDDO
132: IF (NMINA.GT.0.0D0) PFTOTALA=LOG(PFTOTALA)+PFMIN(LOCATIONA(1))132: IF (NMINA.GT.0.0D0) PFTOTALA=LOG(PFTOTALA)+PFMIN(LOCATIONA(1))
133: !133: !
134: !  Calculate rate constants for this temperature. The original values134: !  Calculate rate constants for this temperature. The original values
135: !  have been saved in PLUSSAVE and MINUSSAVE above.135: !  have been saved in PLUSSAVE and MINUSSAVE above.
136: !136: !
137: IF (SHANNONRT) THEN 
138: IF (ENSEMBLE.EQ.'T') THEN137: IF (ENSEMBLE.EQ.'T') THEN
139:    DO J2=1,NTS138:    DO J2=1,NTS
140:       KPLUS(J2)  = LOG(1.0D0 * HORDERMIN(PLUS(J2))  / (2.0D0 * PI*HORDERTS(J2))) + &139:       KPLUS(J2)  = LOG(1.0D0 * HORDERMIN(PLUS(J2))  / (2.0D0 * PI*HORDERTS(J2))) + &
141:   &          (FVIBMIN(PLUS(J2))  - FVIBTS(J2)) / 2.0D0 - (ETS(J2) - EMIN(PLUS(J2)) )/TEMPERATURE140:   &          (FVIBMIN(PLUS(J2))  - FVIBTS(J2)) / 2.0D0 - (ETS(J2) - EMIN(PLUS(J2)) )/TEMPERATURE
142:       IF (FRICTIONT) KPLUS(J2)=KPLUS(J2)+LOG(FRICTIONFAC(NEGEIG(J2)))141:       IF (FRICTIONT) KPLUS(J2)=KPLUS(J2)+LOG(FRICTIONFAC(NEGEIG(J2)))
143:          KMINUS(J2) = LOG(1.0D0 * HORDERMIN(MINUS(J2)) / (2.0D0 * PI*HORDERTS(J2))) + &142:          KMINUS(J2) = LOG(1.0D0 * HORDERMIN(MINUS(J2)) / (2.0D0 * PI*HORDERTS(J2))) + &
144:   &          (FVIBMIN(MINUS(J2)) - FVIBTS(J2)) / 2.0D0 - (ETS(J2) - EMIN(MINUS(J2)))/TEMPERATURE143:   &          (FVIBMIN(MINUS(J2)) - FVIBTS(J2)) / 2.0D0 - (ETS(J2) - EMIN(MINUS(J2)))/TEMPERATURE
145:       IF (FRICTIONT) KMINUS(J2)=KMINUS(J2)+LOG(FRICTIONFAC(NEGEIG(J2)))144:       IF (FRICTIONT) KMINUS(J2)=KMINUS(J2)+LOG(FRICTIONFAC(NEGEIG(J2)))
146:       IF (ZSYM(1:2).EQ.'CA') KPLUS(J2)=KPLUS(J2)+30.66356D0145:       IF (ZSYM(1:2).EQ.'CA') KPLUS(J2)=KPLUS(J2)+30.66356D0
147:       IF (ZSYM(1:2).EQ.'CA') KMINUS(J2)=KMINUS(J2)+30.66356D0146:       IF (ZSYM(1:2).EQ.'CA') KMINUS(J2)=KMINUS(J2)+30.66356D0
158:          IF (ZSYM(1:2).EQ.'CA') KPLUS(J2)=KPLUS(J2)+30.66356D0157:          IF (ZSYM(1:2).EQ.'CA') KPLUS(J2)=KPLUS(J2)+30.66356D0
159:          IF (ZSYM(1:2).EQ.'CA') KMINUS(J2)=KMINUS(J2)+30.66356D0158:          IF (ZSYM(1:2).EQ.'CA') KMINUS(J2)=KMINUS(J2)+30.66356D0
160:          IF (PLUS(J2).EQ.MINUS(J2)) KPLUS(J2)=KPLUS(J2)+LOG(2.0D0)159:          IF (PLUS(J2).EQ.MINUS(J2)) KPLUS(J2)=KPLUS(J2)+LOG(2.0D0)
161:          IF (PLUS(J2).EQ.MINUS(J2)) KMINUS(J2)=KMINUS(J2)+LOG(2.0D0)160:          IF (PLUS(J2).EQ.MINUS(J2)) KMINUS(J2)=KMINUS(J2)+LOG(2.0D0)
162:       ELSE161:       ELSE
163:          KPLUS(J2)=-1.0D250162:          KPLUS(J2)=-1.0D250
164:          KMINUS(J2)=-1.0D250163:          KMINUS(J2)=-1.0D250
165:       ENDIF164:       ENDIF
166:    ENDDO165:    ENDDO
167: ENDIF166: ENDIF
168: ENDIF167: 
169: IF (DEBUG) WRITE(*,'(A,3G20.10)') 'setup> largest ln Z,PFNORM1,PFNORM2=',PFMEAN,PFNORM1,PFNORM2168: IF (DEBUG) WRITE(*,'(A,3G20.10)') 'setup> largest ln Z,PFNORM1,PFNORM2=',PFMEAN,PFNORM1,PFNORM2
170: IF (DEBUG) WRITE(*,'(A)') '        V-V_min    pg order     high T/E prob       Peq'169: IF (DEBUG) WRITE(*,'(A)') '        V-V_min    pg order     high T/E prob       Peq'
171: SENTROPY=0.0D0170: SENTROPY=0.0D0
172: FRUSTRATION=0.0D0171: FRUSTRATION=0.0D0
173: PRENORM=0.0D0172: PRENORM=0.0D0
174: HIGHESTPEQ(1:NPEQ)=-1.0D0173: HIGHESTPEQ(1:NPEQ)=-1.0D0
175: PSUM=0.0D0174: PSUM=0.0D0
176: DO J1=1,NMIN175: DO J1=1,NMIN
177:    DUMMY=EXP(PFMIN(J1)-PFMIN(1)-LOG(PFNORM2))176:    DUMMY=EXP(PFMIN(J1)-PFMIN(1)-LOG(PFNORM2))
178:    DUMMY2=EXP(PFMIN(J1)-PFMIN(1)-LOG(PFNORM2))177:    DUMMY2=EXP(PFMIN(J1)-PFMIN(1)-LOG(PFNORM2))
209:       MINMAP(J1)=J1208:       MINMAP(J1)=J1
210:    ENDDO209:    ENDDO
211: ENDIF210: ENDIF
212: 211: 
213: DUMMY=0.0D0212: DUMMY=0.0D0
214: DUMMY2=0.0D0213: DUMMY2=0.0D0
215: RATESUM1=0.0D0214: RATESUM1=0.0D0
216: RATESUM2=0.0D0215: RATESUM2=0.0D0
217: NDUMMY=0216: NDUMMY=0
218: IF (NTS.EQ.0) GOTO 975217: IF (NTS.EQ.0) GOTO 975
219: IF (.NOT.SHANNONRT) GOTO 975 
220: DO J2=1,NPEQ218: DO J2=1,NPEQ
221:    DO J3=J2+1,NPEQ219:    DO J3=J2+1,NPEQ
222:       NMINA=1220:       NMINA=1
223:       NMINB=1221:       NMINB=1
224:       LOCATIONA(1)=NHIGHESTPEQ(J2)222:       LOCATIONA(1)=NHIGHESTPEQ(J2)
225:       LOCATIONB(1)=NHIGHESTPEQ(J3)223:       LOCATIONB(1)=NHIGHESTPEQ(J3)
226:       TSATTEMPT(1:NTS)=0224:       TSATTEMPT(1:NTS)=0
227: !     PRINT '(A,3I6)','doing minima=',NHIGHESTPEQ(J2),NHIGHESTPEQ(J3)225: !     PRINT '(A,3I6)','doing minima=',NHIGHESTPEQ(J2),NHIGHESTPEQ(J3)
228:       NCONNMAXSAVE=NCONNMAX226:       NCONNMAXSAVE=NCONNMAX
229:       CALL DIJKSTRA(NSTEPS,.FALSE.,0,NMINSAVE,MINMAP)227:       CALL DIJKSTRA(NSTEPS,.FALSE.,0,NMINSAVE,MINMAP)
253:       PFMEAN=PFMEANSAVE; PFTOTALA=PFTOTALASAVE; PFTOTALB=PFTOTALBSAVE251:       PFMEAN=PFMEANSAVE; PFTOTALA=PFTOTALASAVE; PFTOTALB=PFTOTALBSAVE
254:       FVIBMIN(1:NMIN)=FVIBMINSAVE(1:NMIN); HORDERMIN(1:NMIN)=HORDERMINSAVE(1:NMIN)252:       FVIBMIN(1:NMIN)=FVIBMINSAVE(1:NMIN); HORDERMIN(1:NMIN)=HORDERMINSAVE(1:NMIN)
255:       IXMIN(1:NMIN)=IXMINSAVE(1:NMIN); IYMIN(1:NMIN)=IYMINSAVE(1:NMIN); IZMIN(1:NMIN)=IZMINSAVE(1:NMIN)253:       IXMIN(1:NMIN)=IXMINSAVE(1:NMIN); IYMIN(1:NMIN)=IYMINSAVE(1:NMIN); IZMIN(1:NMIN)=IZMINSAVE(1:NMIN)
256:       GPFOLD(1:NMIN)=GPFOLDSAVE(1:NMIN)254:       GPFOLD(1:NMIN)=GPFOLDSAVE(1:NMIN)
257:    ENDDO255:    ENDDO
258: ENDDO256: ENDDO
259: 257: 
260: PRINT '(A,G20.10)','shannon> PRENORM=',PRENORM258: PRINT '(A,G20.10)','shannon> PRENORM=',PRENORM
261: DUMMY2=DUMMY2/NDUMMY259: DUMMY2=DUMMY2/NDUMMY
262: RATESUM2=RATESUM2/NDUMMY260: RATESUM2=RATESUM2/NDUMMY
263: 975 CONTINUE ! jump here if the database is minima only, or we do not want to calculate rates261: 975 CONTINUE ! jump here if the database is minima only
264: WRITE(*,'(A,8G14.5)') 'PRENORM,FRUSTRATION,FRUSTRATION/PRENORM=',PRENORM,FRUSTRATION,FRUSTRATION/PRENORM262: WRITE(*,'(A,8G14.5)') 'PRENORM,FRUSTRATION,FRUSTRATION/PRENORM=',PRENORM,FRUSTRATION,FRUSTRATION/PRENORM
265: IF (SHANNONRT) THEN 
266: WRITE(LUNIT,'(8G14.5)') TEMPERATURE,SENTROPY,FRUSTRATION,FRUSTRATION/PRENORM,DUMMY,DUMMY2,RATESUM1,RATESUM2263: WRITE(LUNIT,'(8G14.5)') TEMPERATURE,SENTROPY,FRUSTRATION,FRUSTRATION/PRENORM,DUMMY,DUMMY2,RATESUM1,RATESUM2
267: ELSE264: 
268: WRITE(LUNIT,'(8G14.5)') TEMPERATURE,SENTROPY,FRUSTRATION,FRUSTRATION/PRENORM 
269: ENDIF 
270: PRINT *,'highest ',NPEQ,' Peq minima:'265: PRINT *,'highest ',NPEQ,' Peq minima:'
271: WRITE(*,'(2I6,G20.10)') (J2,NHIGHESTPEQ(J2),HIGHESTPEQ(J2),J2=1,NPEQ)266: WRITE(*,'(2I6,G20.10)') (J2,NHIGHESTPEQ(J2),HIGHESTPEQ(J2),J2=1,NPEQ)
272: 267: 
273: TEMPERATURE=TEMPERATURE+SHANNONTINC268: TEMPERATURE=TEMPERATURE+SHANNONTINC
274: 269: 
275: IF (TEMPERATURE.GT.SHANNONTMAX) THEN270: IF (TEMPERATURE.GT.SHANNONTMAX) THEN
276:    CLOSE(LUNIT)271:    CLOSE(LUNIT)
277:    DEALLOCATE(EMINSAVE)272:    DEALLOCATE(EMINSAVE)
278:    DEALLOCATE(PFMINSAVE)273:    DEALLOCATE(PFMINSAVE)
279:    DEALLOCATE(ETSSAVE)274:    DEALLOCATE(ETSSAVE)


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hdiff - version: 2.1.0