struct rgpot::XcMo

Occupied/virtual MO blocks for TDA/RPA sigma. Co is (nao, nocc), Cv is (nao, nvir), e_ia is (nocc, nvir) with e_ia[i,a] = e_vir[a] - e_occ[i]. All row-major.

#include <XcKernel.hpp>
 
struct XcMo {
    // fields
 
    std::int64_t nao = 0;
    std::int64_t nocc = 0;
    std::int64_t nvir = 0;
    const double* Co = nullptr;
    const double* Cv = nullptr;
    const double* e_ia = nullptr;
};