hdiff output

r33562/intlbfgs.f90 2017-12-07 10:30:22.113745330 +0000 r33561/intlbfgs.f90 2017-12-07 10:30:22.433749559 +0000
298:       XYZ((J1-1)*(3*NATOMS)+1:J1*(3*NATOMS))=((INTIMAGE+2-J1)*QSTART(1:(3*NATOMS))+(J1-1)*QFINISH(1:(3*NATOMS)))/(INTIMAGE+1)298:       XYZ((J1-1)*(3*NATOMS)+1:J1*(3*NATOMS))=((INTIMAGE+2-J1)*QSTART(1:(3*NATOMS))+(J1-1)*QFINISH(1:(3*NATOMS)))/(INTIMAGE+1)
299:    ENDDO299:    ENDDO
300:    GOTO 678300:    GOTO 678
301: ENDIF301: ENDIF
302: 302: 
303: NACTIVE=0303: NACTIVE=0
304: TURNONORDER(1:NATOMS)=0304: TURNONORDER(1:NATOMS)=0
305: ATOMACTIVE(1:NATOMS)=.FALSE.305: ATOMACTIVE(1:NATOMS)=.FALSE.
306: REPCON=-INTCONSTRAINTREP/INTCONSTRAINREPCUT**6 ! also needed for congrad.f90 potential306: REPCON=-INTCONSTRAINTREP/INTCONSTRAINREPCUT**6 ! also needed for congrad.f90 potential
307: IF (QCIRESTART) THEN307: IF (QCIRESTART) THEN
308:    QCIRESTART=.FALSE. 
309:    LUNIT=GETUNIT()308:    LUNIT=GETUNIT()
310:    OPEN(UNIT=LUNIT,FILE='QCIdump',STATUS='OLD')309:    OPEN(UNIT=LUNIT,FILE='QCIdump',STATUS='OLD')
311: 310: 
312:    READ(LUNIT,*) NACTIVE311:    READ(LUNIT,*) NACTIVE
313:    WRITE(*,'(A,I10,A)') ' intlbfgs> restart has ',NACTIVE,' active atoms'312:    WRITE(*,'(A,I10,A)') ' intlbfgs> restart has ',NACTIVE,' active atoms'
314:    READ(LUNIT,*) KINT, INTCONSTRAINTREP313:    READ(LUNIT,*) KINT, INTCONSTRAINTREP
315:    WRITE(*,'(A,2G20.10)') ' intlbfgs> spring constant and repulsive prefactor: ',KINT, INTCONSTRAINTREP314:    WRITE(*,'(A,2G20.10)') ' intlbfgs> spring constant and repulsive prefactor: ',KINT, INTCONSTRAINTREP
316:    WRITE(*,'(A)') ' intlbfgs> reading turnonorder'315:    WRITE(*,'(A)') ' intlbfgs> reading turnonorder'
317:    READ(LUNIT,*) TURNONORDER(1:NACTIVE)316:    READ(LUNIT,*) TURNONORDER(1:NACTIVE)
318: !  WRITE(*,'(12I8)') TURNONORDER(1:NACTIVE)317: !  WRITE(*,'(12I8)') TURNONORDER(1:NACTIVE)


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hdiff - version: 2.1.0