hdiff output

r31063/geopt.f 2016-08-22 15:30:10.204497630 +0100 r31062/geopt.f 2016-08-22 15:30:10.712504428 +0100
128:             NSTEP=NSTEP+ITDONE128:             NSTEP=NSTEP+ITDONE
129:          ENDIF129:          ENDIF
130:       ELSE IF ((BFGSMINT.AND.(.NOT.BFGSTST).AND.(.NOT.BFGSSTEP).AND. 130:       ELSE IF ((BFGSMINT.AND.(.NOT.BFGSTST).AND.(.NOT.BFGSSTEP).AND. 
131:      &                    (.NOT.(INR.EQ.1)).AND.(.NOT.(INR.EQ.2))).OR.(BFGSTST.AND.(HINDEX.EQ.0))) THEN131:      &                    (.NOT.(INR.EQ.1)).AND.(.NOT.(INR.EQ.2))).OR.(BFGSTST.AND.(HINDEX.EQ.0))) THEN
132:          IF (UNRST.OR.INTWRAP_USEINTERNALS()) THEN132:          IF (UNRST.OR.INTWRAP_USEINTERNALS()) THEN
133:             CALL MYLBFGS(NINTS,MUPDATE,Q,.FALSE.,MFLAG,ENERGY,RMS2,EREAL,RMS,BFGSSTEPS,133:             CALL MYLBFGS(NINTS,MUPDATE,Q,.FALSE.,MFLAG,ENERGY,RMS2,EREAL,RMS,BFGSSTEPS,
134:      1                   .TRUE.,ITDONE,.TRUE.,VNEW,.FALSE.,.FALSE.)134:      1                   .TRUE.,ITDONE,.TRUE.,VNEW,.FALSE.,.FALSE.)
135:          ELSE135:          ELSE
136:             IF (CUDAT) THEN136:             IF (CUDAT) THEN
137:                CALL CUDA_LBFGS_WRAPPER(NOPT,MUPDATE,Q,MFLAG,ENERGY,RMS,BFGSSTEPS,ITDONE,.FALSE.)137:                CALL CUDA_LBFGS_WRAPPER(NOPT,MUPDATE,Q,MFLAG,ENERGY,RMS,BFGSSTEPS,ITDONE,.FALSE.)
138:                WRITE(*,'(A,G25.17)') ' geopt> Final energy is ',ENERGY 
139:             ELSE138:             ELSE
140:                CALL MYLBFGS(NOPT,MUPDATE,Q,.FALSE.,MFLAG,ENERGY,RMS2,EREAL,RMS,BFGSSTEPS,139:                CALL MYLBFGS(NOPT,MUPDATE,Q,.FALSE.,MFLAG,ENERGY,RMS2,EREAL,RMS,BFGSSTEPS,
141:      1                   .TRUE.,ITDONE,.TRUE.,VNEW,.FALSE.,.FALSE.)140:      1                   .TRUE.,ITDONE,.TRUE.,VNEW,.FALSE.,.FALSE.)
142:             END IF141:             END IF
143:          ENDIF142:          ENDIF
144: C143: C
145: C  ******** great circle interpolation between end points ********************144: C  ******** great circle interpolation between end points ********************
146: C145: C
147:       ELSE IF (GREATCIRCLET.AND.(.NOT.CONNECTT)) THEN146:       ELSE IF (GREATCIRCLET.AND.(.NOT.CONNECTT)) THEN
148:           IF (UNRST) THEN147:           IF (UNRST) THEN


r31063/path.f 2016-08-22 15:30:10.456501006 +0100 r31062/path.f 2016-08-22 15:30:10.968507856 +0100
174:          BFGSSTEP=.FALSE.174:          BFGSSTEP=.FALSE.
175:          BFGSTST=.FALSE.175:          BFGSTST=.FALSE.
176:          IF (BFGSMINT) THEN176:          IF (BFGSMINT) THEN
177:             IF (UNRST.OR.(CHRMMT.AND.INTMINT)) THEN177:             IF (UNRST.OR.(CHRMMT.AND.INTMINT)) THEN
178:                 CALL MYLBFGS(NINTS,MUPDATE,Q,.FALSE.,MFLAG,ENERGY,RMS2,EREAL,RMS,BFGSSTEPS,178:                 CALL MYLBFGS(NINTS,MUPDATE,Q,.FALSE.,MFLAG,ENERGY,RMS2,EREAL,RMS,BFGSSTEPS,
179:      1                       .TRUE.,ITDONE,PTEST,VNEW,.FALSE.,.FALSE.)179:      1                       .TRUE.,ITDONE,PTEST,VNEW,.FALSE.,.FALSE.)
180:             ELSE180:             ELSE
181: !               sn402: to perform the actual minimisation.181: !               sn402: to perform the actual minimisation.
182:                 IF (CUDAT) THEN182:                 IF (CUDAT) THEN
183:                     CALL CUDA_LBFGS_WRAPPER(NOPT,MUPDATE,Q,MFLAG,ENERGY,RMS,BFGSSTEPS,ITDONE,.FALSE.)183:                     CALL CUDA_LBFGS_WRAPPER(NOPT,MUPDATE,Q,MFLAG,ENERGY,RMS,BFGSSTEPS,ITDONE,.FALSE.)
184:                     WRITE(*,'(A,G25.17)') ' path> Final energy is ',ENERGY 
185:                 ELSE184:                 ELSE
186:                     CALL MYLBFGS(NOPT,MUPDATE,Q,.FALSE.,MFLAG,ENERGY,RMS2,EREAL,RMS,BFGSSTEPS,185:                     CALL MYLBFGS(NOPT,MUPDATE,Q,.FALSE.,MFLAG,ENERGY,RMS2,EREAL,RMS,BFGSSTEPS,
187:      1                       .TRUE.,ITDONE,PTEST,VNEW,.FALSE.,.FALSE.)186:      1                       .TRUE.,ITDONE,PTEST,VNEW,.FALSE.,.FALSE.)
188:                 END IF187:                 END IF
189:             ENDIF188:             ENDIF
190:             NSTEPPLUS=ITDONE+1189:             NSTEPPLUS=ITDONE+1
191:          ELSE IF (BBRSDMT) THEN190:          ELSE IF (BBRSDMT) THEN
192:             CALL BBRSDM(Q,MFLAG,ITDONE,ENERGY,RMS,.FALSE.,VNEW,PTEST)191:             CALL BBRSDM(Q,MFLAG,ITDONE,ENERGY,RMS,.FALSE.,VNEW,PTEST)
193:             NSTEPPLUS=ITDONE+1192:             NSTEPPLUS=ITDONE+1
194: C193: C
493:             ENDIF492:             ENDIF
494:             NSTEPMINUS=NSTEPMINUS+ITDONE493:             NSTEPMINUS=NSTEPMINUS+ITDONE
495:          ENDIF494:          ENDIF
496:       ELSE IF (BFGSMINT) THEN495:       ELSE IF (BFGSMINT) THEN
497:          IF (UNRST.OR.(CHRMMT.AND.INTMINT)) THEN496:          IF (UNRST.OR.(CHRMMT.AND.INTMINT)) THEN
498:             CALL MYLBFGS(NINTS,MUPDATE,Q,.FALSE.,MFLAG,ENERGY,RMS2,EREAL,RMS,BFGSSTEPS,497:             CALL MYLBFGS(NINTS,MUPDATE,Q,.FALSE.,MFLAG,ENERGY,RMS2,EREAL,RMS,BFGSSTEPS,
499:      1                   .TRUE.,ITDONE,PTEST,VNEW,.FALSE.,.FALSE.)498:      1                   .TRUE.,ITDONE,PTEST,VNEW,.FALSE.,.FALSE.)
500:          ELSE499:          ELSE
501:             IF (CUDAT) THEN500:             IF (CUDAT) THEN
502:                 CALL CUDA_LBFGS_WRAPPER(NOPT,MUPDATE,Q,MFLAG,ENERGY,RMS,BFGSSTEPS,ITDONE,.FALSE.)501:                 CALL CUDA_LBFGS_WRAPPER(NOPT,MUPDATE,Q,MFLAG,ENERGY,RMS,BFGSSTEPS,ITDONE,.FALSE.)
503:                 WRITE(*,'(A,G25.17)') ' path> Final energy is ',ENERGY 
504:             ELSE502:             ELSE
505:                 CALL MYLBFGS(NOPT,MUPDATE,Q,.FALSE.,MFLAG,ENERGY,RMS2,EREAL,RMS,BFGSSTEPS,503:                 CALL MYLBFGS(NOPT,MUPDATE,Q,.FALSE.,MFLAG,ENERGY,RMS2,EREAL,RMS,BFGSSTEPS,
506:      1                   .TRUE.,ITDONE,PTEST,VNEW,.FALSE.,.FALSE.)504:      1                   .TRUE.,ITDONE,PTEST,VNEW,.FALSE.,.FALSE.)
507:             END IF505:             END IF
508:          ENDIF506:          ENDIF
509:          NSTEPMINUS=ITDONE+1507:          NSTEPMINUS=ITDONE+1
510:       ELSE IF (BBRSDMT) THEN508:       ELSE IF (BBRSDMT) THEN
511:          CALL BBRSDM(Q,MFLAG,ITDONE,ENERGY,RMS,.FALSE.,VNEW,PTEST)509:          CALL BBRSDM(Q,MFLAG,ITDONE,ENERGY,RMS,.FALSE.,VNEW,PTEST)
512:          NSTEPMINUS=ITDONE+1510:          NSTEPMINUS=ITDONE+1
513: C511: C


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hdiff - version: 2.1.0