deepmodeling / LibRI

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A possible optimization of RPA #3

Closed maki49 closed 1 year ago

maki49 commented 1 year ago

The basic idea is to calculate $\chi^0v$ in the auxiliary basis representation (N_aux*N_aux, within LibRI or not), rather than in real space (N_grid*N_grid, outside LibRI, where $\chi^0(r,r',i\omega)$ is nonlocal).

To implement this, set_Vs would be added in physics/RPA.h, and we may need two operators Tr and Det which contracts both labels of a matrix.

For the detailed derivation and explanation, see part 3.2 in arXiv:2301.12119v1.