brucefan1983 / NEP_CPU

CPU version of NEP
GNU General Public License v3.0
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add element_list #10

Closed bigd4 closed 2 years ago

bigd4 commented 2 years ago

It may be more convenient for pynep if add element_list back OvO

brucefan1983 commented 2 years ago

could you also help to print out the element information here:

for (int n = 0; n < paramb.num_types; ++n) { std::cout << " type " << n << " (Z = " << zbl.atomic_numbers[n] << ").\n"; }

to amke it output something like: "(O with Z = 8)"

I think this was lost during one of my refactorization.