ERKALE
ERKALE - DFT from Hel
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XRSSCF Member List

This is the complete list of members for XRSSCF, including all inherited members.

basispSCFprotected
chkptpSCFprotected
cholSCFprotected
chol_rsSCFprotected
choleskySCFprotected
cholmodeSCFprotected
cholshthrSCFprotected
cholthrSCFprotected
core_guess(rscf_t &sol) const SCF
core_guess(uscf_t &sol) const SCF
coreorbXRSSCFprivate
decbasSCFprotected
decconvSCFprotected
decfockSCFprotected
densityfitSCFprotected
dfitSCFprotected
dfitbasSCFprotected
diis_c1SCFprotected
diisepsSCFprotected
diisorderSCFprotected
diisthrSCFprotected
directSCFprotected
do_force(bool val)SCF
doforceSCFprotected
EnucSCFprotected
exchange_localization(const arma::mat &Co, const arma::mat &Cv) const SCF
fill_rs(double omega)SCF
fitmemSCFprotected
fitthrSCFprotected
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
freezeSCFprotected
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
guessSCFprotected
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
HcoreSCFprotected
intthrSCFprotected
maxiterSCFprotected
multSCFprotected
NbfSCFprotected
NelSCFprotected
noccaXRSSCFprivate
noccbXRSSCFprivate
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
SSCFprotected
SCF(const BasisSet &basis, const Settings &set, Checkpoint &chkpt)SCF
scrSCFprotected
scr_rsSCFprotected
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
shiftSCFprotected
SinvhSCFprotected
spinXRSSCFprivate
strictintSCFprotected
TSCFprotected
tabSCFprotected
tab_rsSCFprotected
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
useadiisSCFprotected
usebroydenSCFprotected
usediisSCFprotected
usetrrhSCFprotected
verboseSCFprotected
VnucSCFprotected
XRSSCF(const BasisSet &basis, const Settings &set, Checkpoint &chkpt, bool spin)XRSSCF
~SCF() (defined in SCF)SCF
~XRSSCF()XRSSCF