hdiff output

r31926/potential.f 2017-02-16 10:30:18.347556325 +0000 r31925/potential.f 2017-02-16 10:30:18.803562410 +0000
1832:             ! CALL PARAMONOVNUMFIRSTDER (COORDS,VNEW,ENERGY,GTEST,SSTEST)1832:             ! CALL PARAMONOVNUMFIRSTDER (COORDS,VNEW,ENERGY,GTEST,SSTEST)
1833:             ! STOP1833:             ! STOP
1834:             ! WRITE(*,*) 'VNEW='1834:             ! WRITE(*,*) 'VNEW='
1835:             ! DO J1=1,3*NATOMS1835:             ! DO J1=1,3*NATOMS
1836:             ! WRITE(*,*) VNEW(J1)1836:             ! WRITE(*,*) VNEW(J1)
1837:             ! END DO1837:             ! END DO
1838:             ! STOP1838:             ! STOP
1839:             IF (SSTEST) THEN1839:             IF (SSTEST) THEN
1840:                IF (PYADDT) THEN1840:                IF (PYADDT) THEN
1841:                   CALL PYGPERIODICSECDERADD(COORDS,SSTEST)1841:                   CALL PYGPERIODICSECDERADD(COORDS,SSTEST)
1842:                ELSE IF (PYADD2T) THEN  
1843:                   CALL PYGPERIODICSECDERADD2(COORDS,SSTEST) 
1844:                ELSE1842:                ELSE
1845:                   CALL PYGPERIODICSECDER(COORDS,SSTEST)1843:                   CALL PYGPERIODICSECDER(COORDS,SSTEST)
1846:                ENDIF1844:                ENDIF
1847:             END IF1845:             END IF
1848:             IF (PTEST) THEN1846:             IF (PTEST) THEN
1849:                WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,'         '1847:                WRITE(*,10) ' potential> Energy for last cycle=',ENERGY,'         '
1850:                WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,'         '1848:                WRITE(ESTRING,10) 'Energy for last cycle=',ENERGY,'         '
1851:             END IF1849:             END IF
1852:          ELSE IF (PYT) THEN1850:          ELSE IF (PYT) THEN
1853:           call py(COORDS,VNEW,ENERGY,.true.)1851:           call py(COORDS,VNEW,ENERGY,.true.)


r31926/rbperm.f90 2017-02-16 10:30:18.575559367 +0000 r31925/rbperm.f90 2017-02-16 10:30:19.023565345 +0000
606: 606: 
607:         ENDIF607:         ENDIF
608: 608: 
609:         CALL QROTQ(QBINV,QBEST)609:         CALL QROTQ(QBINV,QBEST)
610: 610: 
611:         CALL QROTMAT(QBEST,RMATBEST)611:         CALL QROTMAT(QBEST,RMATBEST)
612: 612: 
613:         COORDSA(1:3*NATOMS)=XBEST(1:3*NATOMS) ! finally, best COORDSA should include permutations for DNEB input!613:         COORDSA(1:3*NATOMS)=XBEST(1:3*NATOMS) ! finally, best COORDSA should include permutations for DNEB input!
614: 614: 
615:   !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!debug615:   !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!debug
616:         CALL POTENTIAL(COORDSA,ENERGY,VNEW,.TRUE.,.FALSE.,RMS,.FALSE.,.FALSE.)616: !        CALL POTENTIAL(COORDSA,ENERGY,VNEW,.TRUE.,.FALSE.,RMS,.FALSE.,.FALSE.)
617:         PRINT '(2(A,F25.15))',' finally A energy=',ENERGY,' RMS=',RMS617: !        PRINT '(2(A,F25.15))',' finally A energy=',ENERGY,' RMS=',RMS
618: !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!debug618: !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!debug
619: 619: 
620:       DISTANCE=SQRT(DISTANCE)620:       DISTANCE=SQRT(DISTANCE)
621: 621: 
622:       IF (DISTANCE <= GEOMDIFFTOL .AND. (PAPT .OR. PTSTSTT)) THEN622:       IF (DISTANCE <= GEOMDIFFTOL .AND. (PAPT .OR. PTSTSTT)) THEN
623:          CMAX = 0.0D0; CMAY = 0.0D0; CMAZ = 0.0D0623:          CMAX = 0.0D0; CMAY = 0.0D0; CMAZ = 0.0D0
624:          CMBX = 0.0D0; CMBY = 0.0D0; CMBZ = 0.0D0624:          CMBX = 0.0D0; CMBY = 0.0D0; CMBZ = 0.0D0
625:          DO J1 = 1, NATOMS/2625:          DO J1 = 1, NATOMS/2
626:             CMAX = CMAX + COORDSAS(3*(J1-1)+1)626:             CMAX = CMAX + COORDSAS(3*(J1-1)+1)
627:             CMAY = CMAY + COORDSAS(3*(J1-1)+2)627:             CMAY = CMAY + COORDSAS(3*(J1-1)+2)


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hdiff - version: 2.1.0