[CP2K-user] [CP2K:12891] How to determine number of ADDED_MOS?

[Tiziano Müller]

Hi Stacey,

pretty sure others can give a better explanation/motivation, but for my 
high-throughput calculations it has proven fruitful to take a value of 
30% of the total number of (non-primitive) basis functions for ADDED_MOS.
In fact I'm using the following Python-snippet to calculate that number 
prior to running a calculation:

>         if 'smear' in scf.keys() and 'added_mos' not in scf.keys():
>             n_mos = 0
>             # when calculating the number of MOs on the other hand, we only want the default (for CP2K the "ORB")
>             # type of basis sets since we don't want to count the AUX/RI/.. sets as well
>             for _, _, element, _, basis in [b for b in basis_sets if b[0] == 'default']:
>                 basis_lines = basis.split('\n')
>                 nsets = int(basis_lines[0])
>                 lineno = 1  # start at the first set
>                 for _ in range(nsets):
>                     # the number of MOs depends on the basis set
>                     econfig_string = basis_lines[lineno]
>                     econfig = [int(n) for n in econfig_string.split()]
>                     # sum over (the number of m's per l quantum number times
>                     # the number of functions per m) times the number of atoms of this kind:
>                     n_mos += syms.count(element)*np.dot([2*l+1 for l in range(econfig[1], econfig[2]+1)], econfig[4:])
>                     lineno += int(econfig[3]) + 1  # skip the block of coefficients and go to the next set
> 
>             scf['added_mos'] = max(int(0.3*n_mos), 1)  # at least one MO must be added

Best,
Tiziano


On 15.02.20 18:28, MD Simulation wrote:
> Hello,
> 
> How can I determine the best number of ADDED_MOS?
> 
> Thanks
> Stacey
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch