hdiff output

r32762/keywords.f 2017-06-09 18:30:10.286356992 +0100 r32761/keywords.f 2017-06-09 18:30:10.738362639 +0100
1197:       MLQSTART=11197:       MLQSTART=1
1198: 1198: 
1199:       LJADDT=.FALSE.1199:       LJADDT=.FALSE.
1200:       LJADD2T=.FALSE.1200:       LJADD2T=.FALSE.
1201:       LJADD3T=.FALSE.1201:       LJADD3T=.FALSE.
1202:       LJADD4T=.FALSE.1202:       LJADD4T=.FALSE.
1203:       NADDTARGET=01203:       NADDTARGET=0
1204:       REORDERADDT=.FALSE.1204:       REORDERADDT=.FALSE.
1205:       PYADDT=.FALSE.1205:       PYADDT=.FALSE.
1206:       PYADD2T=.FALSE.1206:       PYADD2T=.FALSE.
1207:       ORBITALS=.FALSE. 
1208: 1207: 
1209:       DUMPMQT=.FALSE.1208:       DUMPMQT=.FALSE.
1210: ! jk669 SQNM keywords1209: ! jk669 SQNM keywords
1211:       SQNMT=.FALSE.1210:       SQNMT=.FALSE.
1212:       SQNM_HISTMAX=20 !defualt1211:       SQNM_HISTMAX=20 !defualt
1213:       SQNM_DEBUGT=.FALSE.1212:       SQNM_DEBUGT=.FALSE.
1214:       SQNM_DEBUGRUN=0 !defaul 0 means debug all runs1213:       SQNM_DEBUGRUN=0 !defaul 0 means debug all runs
1215:       SQNM_DEBUGLEVEL=0 !how much debug data to print 1214:       SQNM_DEBUGLEVEL=0 !how much debug data to print 
1216:       SQNM_WRITEMAX=10 !how many lines to print out. default is 101215:       SQNM_WRITEMAX=10 !how many lines to print out. default is 10
1217:       SQNM_BIOT=.TRUE.1216:       SQNM_BIOT=.TRUE.
7886:          MOLECULART=.TRUE.7885:          MOLECULART=.TRUE.
7887:          ALLOCATE(TYPECH(NATOMSALLOC))7886:          ALLOCATE(TYPECH(NATOMSALLOC))
7888:          TYPECH(1::3)(1:1)="O"7887:          TYPECH(1::3)(1:1)="O"
7889:          TYPECH(2::3)(1:1)="H"7888:          TYPECH(2::3)(1:1)="H"
7890:          TYPECH(3::3)(1:1)="H"7889:          TYPECH(3::3)(1:1)="H"
7891: ! cs675>7890: ! cs675>
7892:       ELSE IF (WORD.EQ.'ORBITALS') THEN7891:       ELSE IF (WORD.EQ.'ORBITALS') THEN
7893:          ORBITALS=.TRUE.7892:          ORBITALS=.TRUE.
7894:          CALL READI(ORBVAREXPONENT)7893:          CALL READI(ORBVAREXPONENT)
7895:          CALL ORBITALS_INIT(NORBS, NROTS)7894:          CALL ORBITALS_INIT(NORBS, NROTS)
7896:          IF (NROTS.NE.NATOMS) THEN 
7897:             WRITE(MYUNIT,'(A,2I8)') 'keywords> ERROR *** NATOMS,NROTS=',NATOMS,NROTS 
7898:             STOP 
7899:          ENDIF 
7900:       ELSE7895:       ELSE
7901:          CALL REPORT('Unrecognized command '//WORD,.TRUE.)7896:          CALL REPORT('Unrecognized command '//WORD,.TRUE.)
7902:          STOP7897:          STOP
7903:       ENDIF7898:       ENDIF
7904:       CALL FLUSH(MYUNIT)7899:       CALL FLUSH(MYUNIT)
7905: 7900: 
7906: !ds656> NTYPEA can fluctuate in homotop refinemet routine, so we need7901: !ds656> NTYPEA can fluctuate in homotop refinemet routine, so we need
7907: !     a fixed reference. It is set here instead of every single7902: !     a fixed reference. It is set here instead of every single
7908: !     IF block where NTYPEA can potentially change.7903: !     IF block where NTYPEA can potentially change.
7909:       NTYPEA_FIX = NTYPEA7904:       NTYPEA_FIX = NTYPEA


r32762/potential.f90 2017-06-09 18:30:10.510359790 +0100 r32761/potential.f90 2017-06-09 18:30:10.962365438 +0100
423: !             WRITE(MYUNIT,'(A,I5, 2F20.10)') 'gtest ', J1, GRAD(J1),(EPLUS-EMINUS)/(2.0D0*DIFF)423: !             WRITE(MYUNIT,'(A,I5, 2F20.10)') 'gtest ', J1, GRAD(J1),(EPLUS-EMINUS)/(2.0D0*DIFF)
424: ! !        ENDIF424: ! !        ENDIF
425: !       ENDDO425: !       ENDDO
426: 426: 
427:    ELSE IF (MLP3T) THEN427:    ELSE IF (MLP3T) THEN
428:       CALL MLP3(X, GRAD, EREAL, GRADT, SECT)428:       CALL MLP3(X, GRAD, EREAL, GRADT, SECT)
429:    ELSEIF (MLQT) THEN429:    ELSEIF (MLQT) THEN
430:       CALL MLQ(X, GRAD, EREAL, GRADT, SECT)430:       CALL MLQ(X, GRAD, EREAL, GRADT, SECT)
431:    ELSE IF (ORBITALS) THEN431:    ELSE IF (ORBITALS) THEN
432:       CALL GET_ORBITAL_LOCALITY(X, GRAD, EREAL, GRADT)432:       CALL GET_ORBITAL_LOCALITY(X, GRAD, EREAL, GRADT)
433: !       DIFF=1.0D-4433:       DIFF=1.0D-4
434: !       WRITE(MYUNIT, *) 'analytic and numerical gradients:'434:       WRITE(MYUNIT, *) 'analytic and numerical gradients:'
435: !       DO J1=1, NATOMS435:       DO J1=1, NATOMS
436: !          X(J1)=X(J1)+DIFF436:          X(J1)=X(J1)+DIFF
437: !          CALL GET_ORBITAL_LOCALITY(X, GPLUS, EPLUS,.FALSE.)437:          CALL GET_ORBITAL_LOCALITY(X, GPLUS, EPLUS,.FALSE.)
438: !          X(J1)=X(J1)-2.0D0*DIFF438:          X(J1)=X(J1)-2.0D0*DIFF
439: !          CALL GET_ORBITAL_LOCALITY(X, GMINUS, EMINUS,.FALSE.)439:          CALL GET_ORBITAL_LOCALITY(X, GMINUS, EMINUS,.FALSE.)
440: !          X(J1)=X(J1)+DIFF440:          X(J1)=X(J1)+DIFF
441: !          IF ((ABS(GRAD(J1)).NE.0.0D0).AND.(100.0D0*(GRAD(J1)-(EPLUS-EMINUS)/(2.0D0*DIFF))/GRAD(J1).GT.1.0D0)) THEN441:          IF ((ABS(GRAD(J1)).NE.0.0D0).AND.(100.0D0*(GRAD(J1)-(EPLUS-EMINUS)/(2.0D0*DIFF))/GRAD(J1).GT.1.0D0)) THEN
442: !             WRITE(MYUNIT,'(A,I5, 2F20.10)') 'gtest ', J1, GRAD(J1),(EPLUS-EMINUS)/(2.0D0*DIFF)442:             WRITE(MYUNIT,'(A,I5, 2F20.10)') 'gtest ', J1, GRAD(J1),(EPLUS-EMINUS)/(2.0D0*DIFF)
443: !          ENDIF443:          ENDIF
444: !       ENDDO444:       ENDDO
445: !       STOP445:       STOP
446:    ELSE IF (LJATT) THEN446:    ELSE IF (LJATT) THEN
447:       CALL LJ(X, GRAD, EREAL, GRADT, SECT)447:       CALL LJ(X, GRAD, EREAL, GRADT, SECT)
448:       CALL AXT(NATOMS, X, GRAD, EREAL, GRADT, ZSTAR)448:       CALL AXT(NATOMS, X, GRAD, EREAL, GRADT, ZSTAR)
449: 449: 
450:    ELSE IF (DFTBCT) THEN450:    ELSE IF (DFTBCT) THEN
451:       IF (.NOT.PERCOLATET) CALL RAD(X, GRAD, EREAL, GRADT)451:       IF (.NOT.PERCOLATET) CALL RAD(X, GRAD, EREAL, GRADT)
452:       CALL DFTBC(NATOMS, X, GRAD, EREAL, GRADT)452:       CALL DFTBC(NATOMS, X, GRAD, EREAL, GRADT)
453:       IF (FTEST) THEN453:       IF (FTEST) THEN
454:          RETURN454:          RETURN
455:       END IF455:       END IF


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hdiff - version: 2.1.0