As far as I can tell the condition for them to be printed is given in DALTON/abacus/herrdn.F file at lines 4591-4598
Code: Select all
IPTEST = MIN(NUCDEP/13,2) C hjaaj: x,y,z normally only interesting for C small molecules, otherwise just a lot of lines. IF (QMMM .OR. PEQM) IPTEST = 0 IF ( IPREAD .GT. IPTEST ) THEN CALL HEADER('Cartesian Coordinates (a.u.)',1) WRITE (LUPRI,'(A,I5)')' Total number of coordinates:',NCOOR END IF
- Consistency: the information to be printed should depend on print level only, there should be no difference due to the size of a molecule. Even the very artificiality of the condition in the code above involving some "magic numbers" proves this point.
- Usefulness: these coordinates are very interesting and important if you want to visualize a molecule in the coordinate system in which calculations are actually done.
And I understand that I could comment this IF conditional by myself to always print these Cartesian coordinates, but I would like it to be the default behaviour, because it makes writing visualization software much easier. Note that when I say by default here and in the title I mean already at the lowest possible print level.