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I'm trying to work with some customized Hamiltonian in plane-wave basis for SCF and CC. A problem arises when I try to use density fitting to get to larger systems. The 2eri in the pw basis does not have the transpose sym, (k1k3|k2k4)!=(k3k1|k2k4). Its Cholesky decomposition becomes (k1k3|k2k4) = L_{p k1 k3}^{\dagger} L_{p k2 k4}, which the normal dfhf and cc doesn't support. Is there anything in pyscf that support this kind of CD?
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Hi,
I'm trying to work with some customized Hamiltonian in plane-wave basis for SCF and CC. A problem arises when I try to use density fitting to get to larger systems. The 2eri in the pw basis does not have the transpose sym, (k1k3|k2k4)!=(k3k1|k2k4). Its Cholesky decomposition becomes (k1k3|k2k4) = L_{p k1 k3}^{\dagger} L_{p k2 k4}, which the normal dfhf and cc doesn't support. Is there anything in pyscf that support this kind of CD?
Thx!
Yichi
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