Improve gradient printout #283
Description
Currently the gradient is printed in a single column and there is a typo, VARIABLES is missing an A.
ANALYTICAL GRADIENT:
------------------------
VARIBLES NEW_GRAD
------------------------
1X -0.0066581453
1Y -0.0235117742
1Z 0.0041963421
2X 0.0014871380
2Y 0.0212612260
2Z -0.0069824337
...
I suggest to print it by atom. Renaming to ATOM will also fix the typo.
ANALYTICAL GRADIENT:
---------------------------------------------------------
ATOM X Y Z
---------------------------------------------------------
1 -0.0066581453 -0.0235117742 0.0041963421
2 0.0014871380 0.0212612260 -0.0069824337
...
I can fix it but I don't know when I find time. It might required updating tests and/or test scripts. If someone works on this please comment and mention others so we don't have two people working on it.