[cclib-devel] three things

[Adam T. <a-t...@st...>]

1) I've been working on the ADF parser, however I ran into a problem with 
reading "aonames". Basically, if there is any symmetry (and nosymmetry isn't 
specified for the ADF calc), it uses linear combinations of orbitals on 
different atoms for the atomic basis. As an example, look for the SFOs 
section on line 1371 of dvb_sp.adfout. SFO 1Ag is constant (C1_1S + C4_1S), 
where constant is 1/sqrt(2). I can think of two solutions. First, parse it as 
it is so aonames become something like 1/2 C1_1S + C4_1S. My problem with 
this is handling more complicated cases with 3+ atoms might lead to more 
difficult coefficients. Second, ignore it and make sure cclib users know that 
if they want to do anything with aonames, they need to specify nosymmetry in 
the ADF calc.

2) In looking at the Gaussian parser, I wasn't able to find a variable for 
storing each structure found for a gaussian calculation. What do you think 
about adding a class for Atoms (name or number, x, y, z in either angs or 
bohr), a class for Molecules (either a list of Atoms, or more complicated 
with dictionaries?), and geoms[ ] and geomcoords[ ] in the parser classes?

3) What if certain calculations don't implement the same parameters for 
geotargets/geovalues and scftargets/scfvalues? Look at the differences 
between the ADF and Gaussian calculations. Is there going to be a variable to 
keep track of the names for each parameter? Or maybe a set of pre-defined 
dictionaries (e.g. MaxForce:[ ], RMS Force:[ ], Energy:[ ], dEnergy:[ ], 
etc.) should be used instead to keep some consistency across each type of 
calculation?

Adam

P.S. Noel, I hope you enjoyed your travels...

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