hdiff output

r30711/bfgsts.f 2016-07-07 13:30:14.824630225 +0100 r30710/bfgsts.f 2016-07-07 13:30:15.428638615 +0100
258:             CALL PVOPT(COORDS,ENERGY,GRAD)258:             CALL PVOPT(COORDS,ENERGY,GRAD)
259:          ENDIF259:          ENDIF
260:          IF ((.NOT.KNOWG).OR.(STEST.AND.(.NOT.KNOWH))) THEN260:          IF ((.NOT.KNOWG).OR.(STEST.AND.(.NOT.KNOWH))) THEN
261: ! hk286 - for RBAA, do this in moving frame261: ! hk286 - for RBAA, do this in moving frame
262:             RBAANORMALMODET = .TRUE.262:             RBAANORMALMODET = .TRUE.
263:             CALL POTENTIAL(COORDS,ENERGY,GRAD,.TRUE.,STEST,RMS,PTEST,.FALSE.)263:             CALL POTENTIAL(COORDS,ENERGY,GRAD,.TRUE.,STEST,RMS,PTEST,.FALSE.)
264:             RBAANORMALMODET = .FALSE.264:             RBAANORMALMODET = .FALSE.
265:          ENDIF265:          ENDIF
266:       ENDIF266:       ENDIF
267:       CALL DUMPP(COORDS,ENERGY)267:       CALL DUMPP(COORDS,ENERGY)
268:       IF ((.NOT.VARIABLES).AND.NOIT.AND.STEST.AND.(.NOT.MIEFT)) THEN268:       IF ((.NOT.VARIABLES).AND.NOIT.AND.STEST) THEN
269:          IF (RINGPOLYMERT.AND.(RPSYSTEM(1:4).EQ.'AECK')) THEN269:          IF (RINGPOLYMERT.AND.(RPSYSTEM(1:4).EQ.'AECK')) THEN
270:          ELSE IF (ZSYM(NATOMS).EQ.'SY') THEN270:          ELSE IF (ZSYM(NATOMS).EQ.'SY') THEN
271:             CALL SHIFTSTOCK(COORDS,NATOMS)271:             CALL SHIFTSTOCK(COORDS,NATOMS)
272:          ELSEIF (RBAAT) THEN272:          ELSEIF (RBAAT) THEN
273:             CALL SHIFTRIGID(COORDS,NATOMS)273:             CALL SHIFTRIGID(COORDS,NATOMS)
274:          ELSEIF (ZSYM(NATOMS).EQ.'TH') THEN274:          ELSEIF (ZSYM(NATOMS).EQ.'TH') THEN
275:             CALL SHIFTHTH(COORDS,NATOMS)275:             CALL SHIFTHTH(COORDS,NATOMS)
276: ! hk286276: ! hk286
277:          ELSEIF (GTHOMSONT) THEN277:          ELSEIF (GTHOMSONT) THEN
278:             CALL SHIFTHGTH(COORDS,NATOMS)278:             CALL SHIFTHGTH(COORDS,NATOMS)


r30711/efol.f90 2016-07-07 13:30:15.120634317 +0100 r30710/efol.f90 2016-07-07 13:30:15.732642842 +0100
177: !        CALL  DIIS(NOPT,SVEC,ITER-1,QSAVE,VNEW,QTS,RMS,ENERGY,DONE)177: !        CALL  DIIS(NOPT,SVEC,ITER-1,QSAVE,VNEW,QTS,RMS,ENERGY,DONE)
178: !        IF (PTEST) WRITE(*,'(A,F20.10)') ' Energy before DIIS=',ENERGY178: !        IF (PTEST) WRITE(*,'(A,F20.10)') ' Energy before DIIS=',ENERGY
179: !        CALL POTENTIAL(Q,ENERGY,VNEW,.TRUE.,.TRUE.,RMS,PTEST,.FALSE.)179: !        CALL POTENTIAL(Q,ENERGY,VNEW,.TRUE.,.TRUE.,RMS,PTEST,.FALSE.)
180: !        IF (PTEST) WRITE(*,'(A,F20.10)') ' Energy after DIIS=',ENERGY180: !        IF (PTEST) WRITE(*,'(A,F20.10)') ' Energy after DIIS=',ENERGY
181: !     ENDIF181: !     ENDIF
182: !182: !
183: !  Transformation to mass weighted coordinates if required.183: !  Transformation to mass weighted coordinates if required.
184: !184: !
185:       IF (MASST) CALL MASSWT(NATOMS,ATMASS,QTS,VNEW,.TRUE.)185:       IF (MASST) CALL MASSWT(NATOMS,ATMASS,QTS,VNEW,.TRUE.)
186: 186: 
187:       IF ((.NOT.VARIABLES).AND.(.NOT.MIEFT).AND.(.NOT.PHI4MODT).AND.(.NOT.(RINGPOLYMERT.AND.(RPSYSTEM(1:4).EQ.'AECK')))) THEN187:       IF ((.NOT.VARIABLES).AND.(.NOT.PHI4MODT).AND.(.NOT.(RINGPOLYMERT.AND.(RPSYSTEM(1:4).EQ.'AECK')))) THEN
188:          IF (ZSYM(NATOMS).EQ.'SY') THEN188:          IF (ZSYM(NATOMS).EQ.'SY') THEN
189:             CALL SHIFTSTOCK(QTS,NATOMS)189:             CALL SHIFTSTOCK(QTS,NATOMS)
190:          ELSEIF (RBAAT) THEN190:          ELSEIF (RBAAT) THEN
191:             CALL SHIFTRIGID(QTS,NATOMS)191:             CALL SHIFTRIGID(QTS,NATOMS)
192:          ELSEIF (ZSYM(NATOMS).EQ.'TH') THEN192:          ELSEIF (ZSYM(NATOMS).EQ.'TH') THEN
193:             CALL SHIFTHTH(QTS,NATOMS)193:             CALL SHIFTHTH(QTS,NATOMS)
194: ! hk286194: ! hk286
195:          ELSEIF (GTHOMSONT) THEN195:          ELSEIF (GTHOMSONT) THEN
196:             CALL SHIFTHGTH(QTS,NATOMS)196:             CALL SHIFTHGTH(QTS,NATOMS)
197:          ELSE197:          ELSE


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hdiff - version: 2.1.0