Psi4
psi::scf::ROHF Member List

This is the complete list of members for psi::scf::ROHF, including all inherited members.

alpha_orbital_space(const std::string &id, const std::string &basis="SO", const std::string &subset="ALL")psi::Wavefunction
AO2SO_psi::Wavefunctionprotected
aotoso() const psi::Wavefunctioninline
arrays(void)psi::Wavefunctioninline
arrays_psi::Wavefunctionprotected
atomic_point_charges() const psi::Wavefunctioninline
atomic_point_charges_psi::Wavefunctionprotected
attempt_number_psi::scf::HFprotected
basis_projection(SharedMatrix Cold, Dimension noccpi, std::shared_ptr< BasisSet > old_basis, std::shared_ptr< BasisSet > new_basis)psi::Wavefunction
basisset() const psi::Wavefunction
basisset_psi::Wavefunctionprotected
basisset_exists(std::string label)psi::Wavefunction
basissets_psi::Wavefunctionprotected
beta_orbital_space(const std::string &id, const std::string &basis="SO", const std::string &subset="ALL")psi::Wavefunction
broken_symmetry_psi::scf::HFprotected
C_subset_helper(SharedMatrix C, const Dimension &noccpi, SharedVector epsilon, const std::string &basis, const std::string &subset)psi::Wavefunctionprotected
Ca() const psi::Wavefunction
Ca_psi::Wavefunctionprotected
Ca_old_psi::scf::HFprotected
Ca_subset(const std::string &basis="SO", const std::string &subset="ALL")psi::Wavefunction
Cb() const psi::Wavefunction
Cb_psi::Wavefunctionprotected
Cb_old_psi::scf::HFprotected
Cb_subset(const std::string &basis="SO", const std::string &subset="ALL")psi::Wavefunction
charge_psi::scf::HFprotected
check_phases()psi::scf::HFprotected
common_init()psi::scf::ROHFprotected
compute_E()psi::scf::ROHFprotectedvirtual
compute_energy()psi::scf::HFvirtual
compute_fcpi()psi::scf::HFprotected
compute_fvpi()psi::scf::HFprotected
compute_gradient()psi::Wavefunctioninlinevirtual
compute_hessian()psi::Wavefunctioninlinevirtual
compute_initial_E()psi::scf::ROHFprotectedvirtual
compute_orbital_gradient(bool save_diis)psi::scf::ROHFprotectedvirtual
compute_SAD_guess()psi::scf::HFprotected
compute_spin_contamination()psi::scf::HFprotectedvirtual
converged_psi::scf::HFprotected
cphf_converged()psi::scf::HFinline
cphf_converged_psi::scf::HFprotected
cphf_Hx(std::vector< SharedMatrix > x)psi::scf::HFvirtual
cphf_nfock_builds()psi::scf::HFinline
cphf_nfock_builds_psi::scf::HFprotected
cphf_solve(std::vector< SharedMatrix > x_vec, double conv_tol=1.e-4, int max_iter=10, int print_lvl=1)psi::scf::HFvirtual
Ct_psi::scf::ROHFprotected
D_subset_helper(SharedMatrix D, SharedMatrix C, const std::string &basis)psi::Wavefunction
Da() const psi::Wavefunction
Da_psi::Wavefunctionprotected
Da_old_psi::scf::ROHFprotected
Da_subset(const std::string &basis="SO")psi::Wavefunction
damp_update()psi::scf::ROHFprotectedvirtual
damping_convergence_psi::scf::HFprotected
damping_enabled_psi::scf::HFprotected
damping_percentage_psi::scf::HFprotected
damping_performed_psi::scf::HFprotected
Db() const psi::Wavefunction
Db_psi::Wavefunctionprotected
Db_old_psi::scf::ROHFprotected
Db_subset(const std::string &basis="SO")psi::Wavefunction
debug_psi::Wavefunctionprotected
deep_copy(SharedWavefunction other)psi::Wavefunction
deep_copy(const Wavefunction *other)psi::Wavefunction
density_fitted() const psi::Wavefunctioninline
density_fitted_psi::Wavefunctionprotected
density_threshold_psi::scf::HFprotected
diag_C_temp_psi::scf::HFprotected
diag_F_temp_psi::scf::HFprotected
diag_temp_psi::scf::HFprotected
diagonalize_F(const SharedMatrix &F, SharedMatrix &C, std::shared_ptr< Vector > &eps)psi::scf::HFprotectedvirtual
diis()psi::scf::ROHFprotectedvirtual
diis_enabled_psi::scf::HFprotected
diis_manager_psi::scf::HFprotected
diis_performed_psi::scf::HFprotected
diis_start_psi::scf::HFprotected
dipole enum valuepsi::scf::HFprotected
dipole_x enum valuepsi::scf::HFprotected
dipole_y enum valuepsi::scf::HFprotected
dipole_z enum valuepsi::scf::HFprotected
doccpi() const psi::Wavefunctioninline
doccpi_psi::Wavefunctionprotected
Drms_psi::scf::HFprotected
Dt_psi::scf::ROHFprotected
Dt_old_psi::scf::ROHFprotected
dx enum valuepsi::scf::HFprotected
E_psi::scf::HFprotected
efzc() const psi::Wavefunctioninline
efzc_psi::Wavefunctionprotected
embpot enum valuepsi::scf::HFprotected
energies_psi::scf::HFprotected
energy_psi::Wavefunctionprotected
energy_threshold_psi::scf::HFprotected
Eold_psi::scf::HFprotected
epsilon_a() const psi::Wavefunction
epsilon_a_psi::Wavefunctionprotected
epsilon_a_subset(const std::string &basis="SO", const std::string &subset="ALL")psi::Wavefunction
epsilon_b() const psi::Wavefunction
epsilon_b_psi::Wavefunctionprotected
epsilon_b_subset(const std::string &basis="SO", const std::string &subset="ALL")psi::Wavefunction
epsilon_subset_helper(SharedVector epsilon, const Dimension &noccpi, const std::string &basis, const std::string &subset)psi::Wavefunctionprotected
external_pot_psi::Wavefunctionprotected
F_subset_helper(SharedMatrix F, SharedMatrix C, const std::string &basis)psi::Wavefunctionprotected
Fa() const psi::Wavefunction
Fa_psi::Wavefunctionprotected
factory_psi::Wavefunctionprotected
fail_on_maxiter_psi::scf::HFprotected
Fb() const psi::Wavefunction
Fb_psi::Wavefunctionprotected
finalize()psi::scf::ROHFprotectedvirtual
finalize_E()psi::scf::HFvirtual
find_occupation()psi::scf::HFprotected
form_C()psi::scf::ROHFprotectedvirtual
form_D()psi::scf::ROHFprotectedvirtual
form_F()psi::scf::ROHFprotectedvirtual
form_FDSmSDF(SharedMatrix Fso, SharedMatrix Dso)psi::scf::HFprotectedvirtual
form_Fia(SharedMatrix Fso, SharedMatrix Cso, int *noccpi)psi::scf::HFprotectedvirtual
form_G()psi::scf::ROHFprotectedvirtual
form_H()psi::scf::HFprotectedvirtual
form_initial_C()psi::scf::ROHFprotectedvirtual
form_initialF()psi::scf::ROHFprotected
form_Shalf()psi::scf::HFprotected
form_V()psi::scf::HFvirtual
format_guess()psi::scf::ROHFprotectedvirtual
frac()psi::scf::HFprotected
frac_enabled_psi::scf::HFprotected
frac_performed_psi::scf::HFprotected
frac_renormalize()psi::scf::HFprotected
frequencies() const psi::Wavefunction
frequencies_psi::Wavefunctionprotected
frzcpi() const psi::Wavefunctioninline
frzcpi_psi::Wavefunctionprotected
frzvpi() const psi::Wavefunctioninline
frzvpi_psi::Wavefunctionprotected
functional() const psi::scf::HFinline
functional_psi::scf::HFprotected
Ga_psi::scf::ROHFprotected
Gb_psi::scf::ROHFprotected
get_array(const std::string key)psi::Wavefunction
get_atomic_point_charges() const psi::Wavefunction
get_basisset(std::string label)psi::Wavefunction
get_print() const psi::Wavefunctioninline
get_variable(const std::string key)psi::Wavefunction
gradient() const psi::Wavefunction
gradient_psi::Wavefunctionprotected
guess()psi::scf::HFprotectedvirtual
guess_Ca(SharedMatrix Ca)psi::scf::HFinline
guess_Ca_psi::scf::HFprotected
guess_Cb(SharedMatrix Cb)psi::scf::HFinline
guess_Cb_psi::scf::HFprotected
H() const psi::Wavefunctioninline
H_psi::Wavefunctionprotected
hessian() const psi::Wavefunction
hessian_psi::Wavefunctionprotected
HF(SharedWavefunction ref_wfn, std::shared_ptr< SuperFunctional > funct, Options &options, std::shared_ptr< PSIO > psio)psi::scf::HF
hf_pcm_psi::scf::HF
Horig_psi::scf::HFprotected
Hx(SharedMatrix x, SharedMatrix ret)psi::scf::ROHFprotected
initialize()psi::scf::HFvirtual
initialize_singletons()psi::Wavefunctionstatic
initialized_diis_manager_psi::scf::HFprotected
input_docc_psi::scf::HFprotected
input_socc_psi::scf::HFprotected
integral() const psi::Wavefunction
integral_psi::Wavefunctionprotected
integral_threshold_psi::scf::HFprotected
integrals()psi::scf::HFprotectedvirtual
iteration_psi::scf::HFprotected
iterations()psi::scf::HFvirtual
iterations_needed()psi::scf::HFinline
iterations_needed_psi::scf::HFprotected
jk() const psi::scf::HFinline
jk_psi::scf::HFprotected
Ka_psi::scf::ROHFprotected
Kb_psi::scf::ROHFprotected
Lagrangian() const psi::Wavefunction
Lagrangian_psi::Wavefunctionprotected
map_irreps(const Dimension &dimpi)psi::Wavefunction
matrix_factory() const psi::Wavefunction
max_attempts_psi::scf::HFprotected
max_diis_vectors_psi::scf::HFprotected
maxiter_psi::scf::HFprotected
memory_psi::Wavefunctionprotected
min_diis_vectors_psi::scf::HFprotected
moFa() const psi::scf::ROHFinline
moFa_psi::scf::ROHFprotected
moFb() const psi::scf::ROHFinline
moFb_psi::scf::ROHFprotected
moFeff() const psi::scf::ROHFinline
moFeff_psi::scf::ROHFprotected
molecule() const psi::Wavefunction
molecule_psi::Wavefunctionprotected
MOM()psi::scf::HFprotected
MOM_enabled_psi::scf::HFprotected
MOM_excited_psi::scf::HFprotected
MOM_performed_psi::scf::HFprotected
MOM_start()psi::scf::HFprotected
MOM_started_psi::scf::HFprotected
multiplicity_psi::scf::HFprotected
nalpha() const psi::Wavefunctioninline
nalpha_psi::Wavefunctionprotected
nalphapi() const psi::Wavefunctioninline
nalphapi_psi::Wavefunctionprotected
name() const psi::Wavefunctioninline
name_psi::Wavefunctionprotected
nbeta() const psi::Wavefunctioninline
nbeta_psi::Wavefunctionprotected
nbetapi() const psi::Wavefunctioninline
nbetapi_psi::Wavefunctionprotected
nelectron_psi::scf::HFprotected
nfrzc() const psi::Wavefunctioninline
nfrzc_psi::Wavefunctionprotected
nirrep() const psi::Wavefunctioninline
nirrep_psi::Wavefunctionprotected
nmo() const psi::Wavefunctioninline
nmo_psi::Wavefunctionprotected
nmopi() const psi::Wavefunctioninline
nmopi_psi::Wavefunctionprotected
normalmodes() const psi::Wavefunction
normalmodes_psi::Wavefunctionprotected
nothing enum valuepsi::scf::HFprotected
nso() const psi::Wavefunctioninline
nso_psi::Wavefunctionprotected
nsopi() const psi::Wavefunctioninline
nsopi_psi::Wavefunctionprotected
nuclearrep_psi::scf::HFprotected
occupation_a() const psi::scf::HF
occupation_b() const psi::scf::HF
old_scf_type_psi::scf::HFprotected
onel_Hx(std::vector< SharedMatrix > x)psi::scf::HFvirtual
options() const psi::Wavefunction
options_psi::Wavefunctionprotected
original_doccpi_psi::scf::HFprotected
original_nalpha_psi::scf::HFprotected
original_nbeta_psi::scf::HFprotected
original_soccpi_psi::scf::HFprotected
pcm_enabled_psi::scf::HF
perturb enum namepsi::scf::HFprotected
perturb_psi::scf::HFprotected
perturb_dipoles_psi::scf::HFprotected
perturb_h_psi::scf::HFprotected
phi_points_psi::scf::HFprotected
potential_psi::scf::HFprotected
prepare_canonical_orthogonalization()psi::scf::ROHFprotectedvirtual
print_psi::Wavefunctionprotected
print_energies()psi::scf::HFprotected
print_header()psi::scf::HFprotected
print_occupation()psi::scf::HFprotected
print_orbitals(const char *header, std::vector< std::pair< double, std::pair< std::string, int > > > orbs)psi::scf::HFprotected
print_orbitals()psi::scf::HFprotected
print_preiterations()psi::scf::HFprotected
print_stability_analysis(std::vector< std::pair< double, int > > &vec)psi::scf::HFprotected
psio() const psi::Wavefunction
psio_psi::Wavefunctionprotected
r_points_psi::scf::HFprotected
radius_psi::scf::HFprotected
ref_C_psi::scf::HFprotected
reference_energy() const psi::Wavefunctioninline
reference_wavefunction() const psi::Wavefunction
reference_wavefunction_psi::Wavefunctionprotected
reset_occ(bool reset)psi::scf::HFinline
reset_occ_psi::scf::HFprotected
reset_occupation()psi::scf::HFprotected
rms_density_error()psi::scf::HFinline
ROHF(SharedWavefunction ref_wfn, std::shared_ptr< SuperFunctional > functional)psi::scf::ROHF
ROHF(SharedWavefunction ref_wfn, std::shared_ptr< SuperFunctional > functional, Options &options, std::shared_ptr< PSIO > psio)psi::scf::ROHF
rotate_orbitals(SharedMatrix C, const SharedMatrix x)psi::scf::HF
S() const psi::Wavefunctioninline
S_psi::Wavefunctionprotected
sad_basissets_psi::scf::HFprotected
sad_fitting_basissets_psi::scf::HFprotected
same_a_b_dens() const psi::Wavefunctioninline
same_a_b_dens_psi::Wavefunctionprotected
same_a_b_orbs() const psi::Wavefunctioninline
same_a_b_orbs_psi::Wavefunctionprotected
save() const psi::Wavefunctionvirtual
save_density_and_energy()psi::scf::ROHFprotectedvirtual
save_information()psi::scf::ROHFprotectedvirtual
scf_type_psi::scf::HFprotected
semicanonicalize()psi::scf::ROHFprotectedvirtual
set_array(const std::string key, SharedMatrix value)psi::Wavefunctioninline
set_atomic_point_charges(const std::shared_ptr< std::vector< double >> &apcs)psi::Wavefunctioninline
set_basisset(std::string label, std::shared_ptr< BasisSet > basis)psi::Wavefunction
set_debug(size_t debug)psi::Wavefunctioninline
set_doccpi(const Dimension &doccpi)psi::Wavefunction
set_efzc(double efzc)psi::Wavefunctioninline
set_external_potential(std::shared_ptr< ExternalPotential > external)psi::Wavefunctioninline
set_frequencies(SharedVector &freqs)psi::Wavefunction
set_frzvpi(const Dimension &frzvpi)psi::Wavefunction
set_gradient(SharedMatrix &grad)psi::Wavefunction
set_hessian(SharedMatrix &hess)psi::Wavefunction
set_name(const std::string &name)psi::Wavefunctioninline
set_normalmodes(SharedVector &norms)psi::Wavefunction
set_print(size_t print)psi::Wavefunctioninline
set_reference_wavefunction(const std::shared_ptr< Wavefunction > wfn)psi::Wavefunction
set_sad_basissets(std::vector< std::shared_ptr< BasisSet >> basis_vec)psi::scf::HFinline
set_sad_fitting_basissets(std::vector< std::shared_ptr< BasisSet >> basis_vec)psi::scf::HFinline
set_soccpi(const Dimension &soccpi)psi::Wavefunction
set_variable(const std::string key, double value)psi::Wavefunctioninline
shallow_copy(SharedWavefunction other)psi::Wavefunction
shallow_copy(const Wavefunction *other)psi::Wavefunction
so2index_psi::scf::HFprotected
so2symblk_psi::scf::HFprotected
sobasisset() const psi::Wavefunction
sobasisset_psi::Wavefunctionprotected
soccpi() const psi::Wavefunctioninline
soccpi_psi::Wavefunctionprotected
soFeff_psi::scf::ROHFprotected
soscf_conv_psi::scf::HFprotected
soscf_enabled_psi::scf::HFprotected
soscf_max_iter_psi::scf::HFprotected
soscf_min_iter_psi::scf::HFprotected
soscf_print_psi::scf::HFprotected
soscf_r_start_psi::scf::HFprotected
soscf_update(void)psi::scf::ROHFprotectedvirtual
sphere enum valuepsi::scf::HFprotected
stability_analysis()psi::scf::ROHFprotectedvirtual
subset_occupation(const Dimension &noccpi, const std::string &subset)psi::Wavefunctionprotected
T_psi::scf::HFprotected
test_convergency()psi::scf::ROHFprotectedvirtual
theta_points_psi::scf::HFprotected
thickness_psi::scf::HFprotected
twoel_Hx(std::vector< SharedMatrix > x, bool combine=true, std::string return_basis="MO")psi::scf::HFvirtual
V_psi::scf::HFprotected
V_potential() const psi::scf::HFinline
Va()psi::scf::HFinline
Va_psi::scf::HFprotected
variables(void)psi::Wavefunctioninline
variables_psi::Wavefunctionprotected
Vb()psi::scf::HFinline
Vb_psi::scf::HFprotected
Wavefunction(std::shared_ptr< Molecule > molecule, std::shared_ptr< BasisSet > basis, Options &options)psi::Wavefunction
Wavefunction(std::shared_ptr< Molecule > molecule, std::shared_ptr< BasisSet > basis)psi::Wavefunction
Wavefunction(Options &options)psi::Wavefunction
X() const psi::Wavefunction
X_psi::scf::HFprotected
~HF()psi::scf::HFvirtual
~ROHF()psi::scf::ROHFvirtual
~Wavefunction()psi::Wavefunctionvirtual