QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dhirendra on December 16, 2015, 06:54

Title: Printing information about basisSet
Post by: Dhirendra on December 16, 2015, 06:54

Hi, I want to print the information about the basis set used in an older .nc file. I tried nlprint(bulk_configuration.calculator().basisSet()) or nlprint(bulk_configuration) but its of no use.  Amy way how to do in? More specifically I want to know which predefined basis set(HGH tier4, HGH tier8 or doublezetapolarized) was used.

Title: Re: Printing information about basisSet
Post by: Anders Blom on December 16, 2015, 07:28

The complete basis set can be printed using

Code: python

basis_set = bulk_configuration.calculator().basisSet()
for bs in basis_set:
    print bs._serialize()

A more advanced version, which will help you identify the basis set:

Code: python

from NL.Calculators.LCAOCalculator.BaseLCAOCalculator import basisSetToScript
basis_set = bulk_configuration.calculator().basisSet()
print basisSetToScript(basis_set, [LDABasis.DoubleZetaPolarized])