This is the complete list of members for XRSSCF, including all inherited members.
basisp | SCF | protected |
chkptp | SCF | protected |
chol | SCF | protected |
chol_rs | SCF | protected |
cholesky | SCF | protected |
cholmode | SCF | protected |
cholshthr | SCF | protected |
cholthr | SCF | protected |
core_guess(rscf_t &sol) const | SCF | |
core_guess(uscf_t &sol) const | SCF | |
coreorb | XRSSCF | private |
decbas | SCF | protected |
decconv | SCF | protected |
decfock | SCF | protected |
densityfit | SCF | protected |
dfit | SCF | protected |
dfitbas | SCF | protected |
diis_c1 | SCF | protected |
diiseps | SCF | protected |
diisorder | SCF | protected |
diisthr | SCF | protected |
direct | SCF | protected |
do_force(bool val) | SCF | |
doforce | SCF | protected |
Enuc | SCF | protected |
exchange_localization(const arma::mat &Co, const arma::mat &Cv) const | SCF | |
fill_rs(double omega) | SCF | |
fitmem | SCF | protected |
fitthr | SCF | protected |
Fock_full_hole(uscf_t &sol, dft_t dft, const std::vector< double > &occa, const std::vector< double > &occb, DFTGrid &grid, DFTGrid &nlgrid, bool xch) const | XRSSCF | |
Fock_half_hole(uscf_t &sol, dft_t dft, const std::vector< double > &occa, const std::vector< double > &occb, DFTGrid &grid, DFTGrid &nlgrid) const | XRSSCF | |
Fock_RDFT(rscf_t &sol, const std::vector< double > &occs, const dft_t dft, DFTGrid &grid, DFTGrid &nlgrid) const | SCF | |
Fock_RHF(rscf_t &sol, const std::vector< double > &occs) const | SCF | |
Fock_ROHF(uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb) const | SCF | |
Fock_UDFT(uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb, const dft_t dft, DFTGrid &grid, DFTGrid &nlgrid) const | SCF | |
Fock_UHF(uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb) const | SCF | |
force_RDFT(rscf_t &sol, const std::vector< double > &occs, const dft_t dft, DFTGrid &grid, DFTGrid &nlgrid, double tol) | SCF | |
force_RHF(rscf_t &sol, const std::vector< double > &occs, double tol) | SCF | |
force_ROHF(uscf_t &sol, int Nel_alpha, int Nel_beta, double tol) | SCF | |
force_UDFT(uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb, const dft_t dft, DFTGrid &grid, DFTGrid &nlgrid, double tol) | SCF | |
force_UHF(uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb, double tol) | SCF | |
freeze | SCF | protected |
full_hole(uscf_t &sol, convergence_t conv, dft_t dft, bool xch) | XRSSCF | |
full_hole_ls(size_t xcatom, uscf_t &sol, convergence_t conv, dft_t dft, bool xch) | XRSSCF | |
get_checkpoint() const | SCF | |
get_core() const | XRSSCF | |
get_Hcore() const | SCF | |
get_maxiter() const | SCF | |
get_S() const | SCF | |
get_Sinvh() const | SCF | |
get_strictint() const | SCF | |
get_verbose() const | SCF | |
guess | SCF | protected |
gwh_guess(rscf_t &sol) const | SCF | |
gwh_guess(uscf_t &sol) const | SCF | |
half_hole(uscf_t &sol, convergence_t conv, dft_t dft) | XRSSCF | |
half_hole_ls(size_t xcatom, uscf_t &sol, convergence_t conv, dft_t dft) | XRSSCF | |
Hcore | SCF | protected |
intthr | SCF | protected |
maxiter | SCF | protected |
mult | SCF | protected |
Nbf | SCF | protected |
Nel | SCF | protected |
nocca | XRSSCF | private |
noccb | XRSSCF | private |
PZSIC_Fock(std::vector< arma::cx_mat > &Forb, arma::vec &Eorb, const arma::cx_mat &C, dft_t dft, DFTGrid &grid, DFTGrid &nlgrid, bool fock) | SCF | |
RDFT(rscf_t &sol, const std::vector< double > &occs, const convergence_t conv, const dft_t dft) | SCF | |
RHF(rscf_t &sol, const std::vector< double > &occs, const convergence_t conv) | SCF | |
ROHF(uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb, const convergence_t conv) | SCF | |
S | SCF | protected |
SCF(const BasisSet &basis, const Settings &set, Checkpoint &chkpt) | SCF | |
scr | SCF | protected |
scr_rs | SCF | protected |
set_core(const arma::vec &c) | XRSSCF | |
set_fitting(const BasisSet &fitbas) | SCF | |
set_frozen(const arma::mat &C, size_t ind) | SCF | |
set_maxiter(size_t maxiter) | SCF | |
set_verbose(bool verb) | SCF | |
shift | SCF | protected |
Sinvh | SCF | protected |
spin | XRSSCF | private |
strictint | SCF | protected |
T | SCF | protected |
tab | SCF | protected |
tab_rs | SCF | protected |
UDFT(uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb, const convergence_t conv, const dft_t dft) | SCF | |
UHF(uscf_t &sol, const std::vector< double > &occa, const std::vector< double > &occb, const convergence_t conv) | SCF | |
useadiis | SCF | protected |
usebroyden | SCF | protected |
usediis | SCF | protected |
usetrrh | SCF | protected |
verbose | SCF | protected |
Vnuc | SCF | protected |
XRSSCF(const BasisSet &basis, const Settings &set, Checkpoint &chkpt, bool spin) | XRSSCF | |
~SCF() (defined in SCF) | SCF | |
~XRSSCF() | XRSSCF |