add polarizability - Githubissues

brucefan1983 / NEP_CPU

CPU version of NEP

GNU General Public License v3.0

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add polarizability #23

Closed brucefan1983 closed 1 year ago

brucefan1983 commented 1 year ago

To solve #22

added the following interface function:

void find_polarizability(
const std::vector<int>& type,
const std::vector<double>& box,
const std::vector<double>& position,
std::vector<double>& polarizability // 6 components, for the whole box, in the order of xx, yy, zz, xy, yz, zx
);

Also need to change nep4 to nep4_dipole or nep4_polarizability in nep.txt (similarly for NEP2 and NEP3 models). This will be taken care of by future GPUMD: https://github.com/brucefan1983/GPUMD/pulls

elindgren commented 1 year ago

@brucefan1983 Awesome! Currently working on implementing this in Calorine.