hdiff output

r33482/intlbfgs.f90 2017-11-16 11:30:21.122366942 +0000 r33481/intlbfgs.f90 2017-11-16 11:30:21.406370729 +0000
1458:             GOTO 201458:             GOTO 20
1459:          ENDIF1459:          ENDIF
1460:       ENDIF1460:       ENDIF
1461:       ADDATOM=.FALSE.1461:       ADDATOM=.FALSE.
1462:    ELSE ! combine constraint and true potentials1462:    ELSE ! combine constraint and true potentials
1463:       IF (MOD(NITERDONE,CHECKREPINTERVAL).EQ.0) CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),0,1)1463:       IF (MOD(NITERDONE,CHECKREPINTERVAL).EQ.0) CALL CHECKREP(INTIMAGE,XYZ,(3*NATOMS),0,1)
1464:       ETOTALTMP=0.0D01464:       ETOTALTMP=0.0D0
1465:       IF (INTCONFRAC.NE.0.0D0) THEN1465:       IF (INTCONFRAC.NE.0.0D0) THEN
1466:          DO J4=2,INTIMAGE+11466:          DO J4=2,INTIMAGE+1
1467:             IF (CHRMMT) CALL UPDATENBONDS(XYZ((3*NATOMS)*(J4-1)+1:(3*NATOMS)*J4))1467:             IF (CHRMMT) CALL UPDATENBONDS(XYZ((3*NATOMS)*(J4-1)+1:(3*NATOMS)*J4))
1468:             CALL POTENTIAL(XYZ((3*NATOMS)*(J4-1)+1:(3*NATOMS)*J4),EEE(J4),GGG((3*NATOMS)*(J4-1)+1:(3*NATOMS)*J4), &1468:             CALL POTENTIAL(XYZ((3*NATOMS)*(J4-1)+1:(3*NATOMS)*J4),GGG((3*NATOMS)*(J4-1)+1:(3*NATOMS)*J4),EEE(J4), &
1469:   &                                    .TRUE.,.FALSE.,RMS,.TRUE.,.FALSE.)1469:   &                                    .TRUE.,.FALSE.)
1470:             ETOTALTMP=ETOTALTMP+EEE(J4)1470:             ETOTALTMP=ETOTALTMP+EEE(J4)
1471:          ENDDO1471:          ENDDO
1472:       ENDIF1472:       ENDIF
1473:       EEETMP(1:INTIMAGE+2)=EEE(1:INTIMAGE+2)1473:       EEETMP(1:INTIMAGE+2)=EEE(1:INTIMAGE+2)
1474:       MYGTMP(1:D)=G(1:D)1474:       MYGTMP(1:D)=G(1:D)
1475:       IF (USEFRAC.LT.1.0D0) THEN1475:       IF (USEFRAC.LT.1.0D0) THEN
1476:          IF (QCIADDREP.GT.0) THEN1476:          IF (QCIADDREP.GT.0) THEN
1477:             CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1477:             CALL CONGRAD3(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)
1478:          ELSEIF (CHECKCONINT) THEN1478:          ELSEIF (CHECKCONINT) THEN
1479:             CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)1479:             CALL CONGRAD2(NMAXINT,NMININT,ETOTAL,XYZ,GGG,EEE,IMGFREEZE,RMS)


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hdiff - version: 2.1.0