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

[zixingxu]

The  Python-snippet   cannot run.

在2020年2月17日星期一 UTC+8 下午11:56:38<tiz... at chem.uzh.ch> 写道：

> 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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> > <
> https://groups.google.com/d/msgid/cp2k/cae0b991-4afe-446c-96dd-0b97a40154dd%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>
> -- 
> Tiziano Müller
> University of Zurich
> Department of Chemistry
> Winterthurerstrasse 190
> CH-8057 Zürich
>
> Tel: +41 44 63 54234
> www.chem.uzh.ch
> tiz... at chem.uzh.ch
>
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