occ::driver::impl Namespace Reference

Functions
MethodKind	classify (const std::string &lowercased_base)
bool	is_correlation (MethodKind k)
MethodSpec	split_and_classify (const std::string &name)

Variables
constexpr std::array< std::string_view, 2 >	dispersion_suffixes
constexpr auto	backend_prefixes
constexpr auto	method_aliases

Function Documentation

classify()

MethodKind occ::driver::impl::classify ( const std::string &  lowercased_base )

inline

is_correlation()

bool occ::driver::impl::is_correlation ( MethodKind  k )

inline

split_and_classify()

MethodSpec occ::driver::impl::split_and_classify ( const std::string &  name )

inline

Variable Documentation

backend_prefixes

constexpr auto occ::driver::impl::backend_prefixes

inlineconstexpr

Initial value:

=
    std::to_array<std::pair<std::string_view, std::string_view>>({
        {"ri-", "df"},
        {"df-", "df"},
        {"thc-", "thc"},
    })

dispersion_suffixes

constexpr std::array<std::string_view, 2> occ::driver::impl::dispersion_suffixes

inlineconstexpr

Initial value:

{"d4",
                                                                      "xdm"}

method_aliases

constexpr auto occ::driver::impl::method_aliases

inlineconstexpr

Initial value:

=
    std::to_array<std::pair<std::string_view, MethodKind>>({
        {"hf", MethodKind::HF},
        {"rhf", MethodKind::HF},
        {"uhf", MethodKind::HF},
        {"ghf", MethodKind::HF},
        {"scf", MethodKind::HF},
        {"hartree-fock", MethodKind::HF},
        {"hartree fock", MethodKind::HF},
        {"hartreefock", MethodKind::HF},
        {"mp2", MethodKind::MP2},
        {"rmp2", MethodKind::MP2},
        {"ump2", MethodKind::MP2},
        {"moller-plesset", MethodKind::MP2},
        {"moller plesset", MethodKind::MP2},
        {"ccsd", MethodKind::CCSD},
        {"rccsd", MethodKind::CCSD},
        {"uccsd", MethodKind::CCSD},
        {"ccsd(t)", MethodKind::CCSD_T},
        {"ccsd-t", MethodKind::CCSD_T},
        {"ccsd_t", MethodKind::CCSD_T},
        {"ccsdt", MethodKind::CCSD_T},
        {"rccsd(t)", MethodKind::CCSD_T},
        {"uccsd(t)", MethodKind::CCSD_T},
        {"gfn2", MethodKind::GFN2},
        {"gfn2-xtb", MethodKind::GFN2},
        {"gfn2_xtb", MethodKind::GFN2},
    })