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() const psi::scf::HFinline
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
c1_deep_copy(std::shared_ptr< BasisSet > basis)psi::scf::ROHF
C_subset_helper(SharedMatrix C, const Dimension &noccpi, SharedVector epsilon, const std::string &basis, const std::string &subset) const 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") const 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") const psi::Wavefunction
charge_psi::scf::HFprotected
check_phases()psi::scf::HF
clear_external_potentials()psi::scf::HFinline
common_init()psi::scf::ROHFprotected
compute_E()psi::scf::ROHFvirtual
compute_energy()psi::Wavefunctioninlinevirtual
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, int max_diis_vectors)psi::scf::ROHFvirtual
compute_SAD_guess()psi::scf::HFprotected
compute_spin_contamination()psi::scf::HFvirtual
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) const psi::Wavefunction
Da() const psi::Wavefunction
Da_psi::Wavefunctionprotected
Da_old_psi::scf::ROHFprotected
Da_subset(const std::string &basis="SO") const psi::Wavefunction
damping_update(double)psi::scf::ROHFvirtual
Db() const psi::Wavefunction
Db_psi::Wavefunctionprotected
Db_old_psi::scf::ROHFprotected
Db_subset(const std::string &basis="SO") const 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
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::ROHFvirtual
diis_enabled() const psi::scf::HFinline
diis_enabled_psi::scf::HFprotected
diis_manager() const psi::scf::HFinline
diis_manager_psi::scf::HFprotected
diis_start() const psi::scf::HFinline
diis_start_psi::scf::HFprotected
dipole enum valuepsi::Wavefunctionprotected
dipole_field_strength_psi::Wavefunctionprotected
dipole_field_type_psi::Wavefunctionprotected
dipole_x enum valuepsi::Wavefunctionprotected
dipole_y enum valuepsi::Wavefunctionprotected
dipole_z enum valuepsi::Wavefunctionprotected
doccpi() const psi::Wavefunctioninline
doccpi_psi::Wavefunctionprotected
Drms_psi::scf::HFprotected
Dt_psi::scf::ROHFprotected
Dt_old_psi::scf::ROHFprotected
dx enum valuepsi::Wavefunctionprotected
efzc() const psi::Wavefunctioninline
efzc_psi::Wavefunctionprotected
embpot enum valuepsi::Wavefunctionprotected
energies_psi::scf::HFprotected
energy_psi::Wavefunctionprotected
epsilon_a() const psi::Wavefunction
epsilon_a_psi::Wavefunctionprotected
epsilon_a_subset(const std::string &basis="SO", const std::string &subset="ALL") const psi::Wavefunction
epsilon_b() const psi::Wavefunction
epsilon_b_psi::Wavefunctionprotected
epsilon_b_subset(const std::string &basis="SO", const std::string &subset="ALL") const psi::Wavefunction
epsilon_subset_helper(SharedVector epsilon, const Dimension &noccpi, const std::string &basis, const std::string &subset) const psi::Wavefunctionprotected
esp_at_nuclei() const psi::Wavefunctioninline
esp_at_nuclei_psi::Wavefunctionprotected
external_pot_psi::Wavefunctionprotected
external_potentials_psi::scf::HFprotected
F_subset_helper(SharedMatrix F, SharedMatrix C, const std::string &basis) const psi::Wavefunction
Fa() const psi::Wavefunction
Fa_psi::Wavefunctionprotected
Fa_subset(const std::string &basis="SO") const psi::Wavefunction
factory_psi::Wavefunctionprotected
Fb() const psi::Wavefunction
Fb_psi::Wavefunctionprotected
Fb_subset(const std::string &basis="SO") const psi::Wavefunction
FieldType enum namepsi::Wavefunctionprotected
finalize()psi::scf::ROHFvirtual
find_occupation()psi::scf::HF
force_doccpi(const Dimension &doccpi)psi::Wavefunction
force_soccpi(const Dimension &soccpi)psi::Wavefunction
form_C()psi::scf::ROHFvirtual
form_D()psi::scf::ROHFvirtual
form_F()psi::scf::ROHFvirtual
form_FDSmSDF(SharedMatrix Fso, SharedMatrix Dso)psi::scf::HFprotectedvirtual
form_Fia(SharedMatrix Fso, SharedMatrix Cso, int *noccpi)psi::scf::HFprotectedvirtual
form_G()psi::scf::ROHFvirtual
form_H()psi::scf::HFvirtual
form_initial_C()psi::scf::ROHFprotectedvirtual
form_initialF()psi::scf::ROHFprotected
form_Shalf()psi::scf::HF
form_V()psi::scf::HFvirtual
format_guess()psi::scf::ROHFprotectedvirtual
frac()psi::scf::HFprotected
frac_performed() const psi::scf::HFinline
frac_performed_psi::scf::HFprotected
frac_renormalize()psi::scf::HF
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_dipole_field_strength() const psi::Wavefunction
get_dipole_perturbation_type() const psi::Wavefunction
get_energies(std::string key)psi::scf::HFinline
get_esp_at_nuclei() const psi::Wavefunction
get_mo_extents() const psi::Wavefunction
get_no_occupations() const psi::Wavefunction
get_PCM() const 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::HFvirtual
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
Horig_psi::scf::HFprotected
Hx(SharedMatrix x, SharedMatrix ret)psi::scf::ROHFprotected
initialize_singletons()psi::Wavefunctionstatic
initialized_diis_manager() const psi::scf::HFinline
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::HFvirtual
iteration() const psi::scf::HFinline
iteration_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
matrix_subset_helper(SharedMatrix M, SharedMatrix C, const std::string &basis, const std::string matrix_basename) const psi::Wavefunction
memory_psi::Wavefunctionprotected
mo_extents() const psi::Wavefunctioninline
mo_extents_psi::Wavefunctionprotected
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() const psi::scf::HFinline
MOM_excited_psi::scf::HFprotected
MOM_performed() const psi::scf::HFinline
MOM_performed_psi::scf::HFprotected
MOM_start()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
no_occupations() const psi::Wavefunctioninline
no_occupations_psi::Wavefunctionprotected
nothing enum valuepsi::Wavefunctionprotected
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
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_psi::Wavefunctionprotected
PCM_enabled() const psi::Wavefunctioninline
PCM_enabled_psi::Wavefunctionprotected
perturb_h_psi::Wavefunctionprotected
phi_points_psi::scf::HFprotected
potential_psi::scf::HFprotected
prepare_canonical_orthogonalization()psi::scf::ROHFprotectedvirtual
print_psi::Wavefunctionprotected
print_header()psi::scf::HF
print_occupation()psi::scf::HFprotected
print_orbital_pairs(const char *header, std::vector< std::pair< double, std::pair< std::string, int >>> orbs)psi::scf::HFprotected
print_orbitals()psi::scf::HF
print_preiterations()psi::scf::HF
print_stability_analysis(std::vector< std::pair< double, int >> &vec)psi::scf::HFprotected
psio() const psi::Wavefunction
psio_psi::Wavefunctionprotected
push_back_external_potential(const SharedMatrix &V)psi::scf::HFinline
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() const psi::scf::HFinline
reset_occ_psi::scf::HFprotected
reset_occupation()psi::scf::HF
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::ROHFvirtual
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_attempt_number(int an)psi::scf::HFinline
set_basisset(std::string label, std::shared_ptr< BasisSet > basis)psi::Wavefunction
set_debug(size_t debug)psi::Wavefunctioninline
set_diis_enabled(bool tf)psi::scf::HFinline
set_diis_start(int iter)psi::scf::HFinline
set_efzc(double efzc)psi::Wavefunctioninline
set_energies(std::string key, double value)psi::scf::HFinline
set_esp_at_nuclei(const std::shared_ptr< std::vector< double >> &nesps)psi::Wavefunctioninline
set_external_potential(std::shared_ptr< ExternalPotential > external)psi::Wavefunctioninline
set_frac_performed(bool tf)psi::scf::HFinline
set_frequencies(std::shared_ptr< Vector > &freqs)psi::Wavefunction
set_frzvpi(const Dimension &frzvpi)psi::Wavefunction
set_gradient(SharedMatrix &grad)psi::Wavefunction
set_hessian(SharedMatrix &hess)psi::Wavefunction
set_initialized_diis_manager(bool tf)psi::scf::HFinline
set_iteration(int iter)psi::scf::HFinline
set_jk(std::shared_ptr< JK > jk)psi::scf::HF
set_mo_extents(const std::vector< SharedVector > mo_es)psi::Wavefunctioninline
set_MOM_excited(bool tf)psi::scf::HFinline
set_MOM_performed(bool tf)psi::scf::HFinline
set_name(const std::string &name)psi::Wavefunctioninline
set_no_occupations(const std::vector< std::vector< std::tuple< double, int, int > >> no_ocs)psi::Wavefunctioninline
set_PCM(const std::shared_ptr< PCM > &pcm)psi::Wavefunction
set_print(size_t print)psi::Wavefunctioninline
set_reference_wavefunction(const std::shared_ptr< Wavefunction > wfn)psi::Wavefunction
set_reset_occ(bool reset)psi::scf::HFinline
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_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_update(double soscf_conv, int soscf_min_iter, int soscf_max_iter, int soscf_print)psi::scf::ROHFvirtual
sphere enum valuepsi::Wavefunctionprotected
stability_analysis()psi::scf::ROHFvirtual
subset_occupation(const Dimension &noccpi, const std::string &subset) const psi::Wavefunctionprotected
T_psi::scf::HFprotected
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