Struct ClosedShellCCSpintraceOptions¶

Defined in File spin.hpp

Struct Documentation¶

struct ClosedShellCCSpintraceOptions¶

controls behavior of biorthogonal closed-shell spin-tracing

Public Members

BiorthogonalizationMethod method = BiorthogonalizationMethod::V2 ¶

bool naive_spintrace = false¶: set to true to use sequant::spintrace which does not assume closed-shell (spin-free) basis and thus has an exponential cost; the default is to use closed_shell_spintrace, which is more efficient