hdiff output

r31927/rbperm.f90 2017-02-16 10:30:19.275568708 +0000 r31926/rbperm.f90 2017-02-16 10:30:19.503571749 +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