sc::SCF Member List

This is the complete list of members for sc::SCF, including all inherited members.

Access enum name (defined in sc::SCF) | sc::SCF | protected
Accum enum value (defined in sc::SCF) | sc::SCF | protected
accumddh_ (defined in sc::SCF) | sc::SCF | protected
accumdih_ (defined in sc::SCF) | sc::SCF | protected
actual_gradient_accuracy() const (defined in sc::Function) | sc::Function | virtual
actual_hessian_accuracy() const (defined in sc::Function) | sc::Function | virtual
actual_value_accuracy() const | sc::Function | virtual
alpha_ao_density() | sc::Wavefunction | virtual
alpha_density() | sc::Wavefunction | virtual
alpha_eigenvalues() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | virtual
alpha_eigenvectors() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | virtual
alpha_occupation(int irrep, int vectornum) | sc::OneBodyWavefunction | virtual
alpha_occupation(int vectornum) | sc::OneBodyWavefunction |
alpha_occupations_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected
always_use_guess_wfn_ (defined in sc::SCF) | sc::SCF | protected
ao_density() | sc::Wavefunction | virtual
ao_dimension() | sc::Wavefunction |
ao_fock(double accuracy)=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
atom_basis() const | sc::Wavefunction |
atom_basis_coef() const | sc::Wavefunction |
basis() const | sc::Wavefunction |
basis_matrixkit() | sc::Wavefunction |
beta_ao_density() | sc::Wavefunction | virtual
beta_density() | sc::Wavefunction | virtual
beta_eigenvalues() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | virtual
beta_eigenvectors() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | virtual
beta_occupation(int irrep, int vectornum) | sc::OneBodyWavefunction | virtual
beta_occupation(int vectornum) | sc::OneBodyWavefunction |
beta_occupations_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected
change_coordinates() | sc::MolecularEnergy | virtual
charge() | sc::Wavefunction |
checkpoint_file() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
checkpoint_freq() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
class_desc() const | sc::DescribedClass |
class_name() const | sc::DescribedClass |
class_version() const | sc::DescribedClass |
Compute() (defined in sc::Compute) | sc::Compute |
compute() | sc::SCF | protectedvirtual
compute_gradient(const RefSCVector &) (defined in sc::SCF) | sc::SCF | protectedvirtual
compute_guess_ (defined in sc::SCF) | sc::SCF | protected
compute_hessian(const RefSymmSCMatrix &) (defined in sc::SCF) | sc::SCF | protectedvirtual
compute_vector(double &, double enuclear) (defined in sc::SCF) | sc::SCF | protectedvirtual
copy_orthog_info(const Ref< Wavefunction > &) (defined in sc::Wavefunction) | sc::Wavefunction | protected
core_hamiltonian() | sc::Wavefunction | virtual
debug_ (defined in sc::Wavefunction) | sc::Wavefunction | protected
dens_reset_freq_ (defined in sc::SCF) | sc::SCF | protected
density(const SCVector3 &) (defined in sc::Wavefunction) | sc::Wavefunction |
density()=0 | sc::Wavefunction | pure virtual
density_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected
density_gradient(const SCVector3 &, double *) (defined in sc::Wavefunction) | sc::Wavefunction |
dereference() | sc::RefCount | inline
DescribedClass() (defined in sc::DescribedClass) | sc::DescribedClass |
DescribedClass(const DescribedClass &) (defined in sc::DescribedClass) | sc::DescribedClass |
desired_gradient_accuracy() const (defined in sc::Function) | sc::Function | virtual
desired_hessian_accuracy() const (defined in sc::Function) | sc::Function | virtual
desired_value_accuracy() const | sc::Function | virtual
dim_ | sc::Function | protected
dimension() const | sc::Function |
dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in sc::SavableState) | sc::SavableState | static
do_change_coordinates(const Ref< NonlinearTransform > &) | sc::Function | protected
do_gradient(int) (defined in sc::Function) | sc::Function |
do_hessian(int) (defined in sc::Function) | sc::Function |
do_value(int) | sc::Function |
done_gradient()=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
done_hessian()=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
done_threads() (defined in sc::SCF) | sc::SCF | protectedvirtual
done_vector()=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
effective_fock()=0 (defined in sc::SCF) | sc::SCF | pure virtual
eigenvalues() | sc::SCF | virtual
eigenvalues_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected
eigenvectors() | sc::OneBodyWavefunction |
energy() | sc::MolecularEnergy | virtual
extrap_ (defined in sc::SCF) | sc::SCF | protected
extrap_data()=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
extrap_error() (defined in sc::SCF) | sc::SCF | protectedvirtual
failure(const char *) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected
fock(int)=0 (defined in sc::SCF) | sc::SCF | pure virtual
form_occupations(int *&newocc, const int *oldocc) (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected
Function() (defined in sc::Function) | sc::Function |
Function(StateIn &) (defined in sc::Function) | sc::Function |
Function(const Function &) (defined in sc::Function) | sc::Function |
Function(const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON) | sc::Function |
get_cartesian_gradient() | sc::MolecularEnergy |
get_cartesian_hessian() | sc::MolecularEnergy |
get_cartesian_x() | sc::MolecularEnergy |
get_local_data(const RefSymmSCMatrix &, double *&, Access) (defined in sc::SCF) | sc::SCF | protected
get_x() const (defined in sc::Function) | sc::Function | inline
get_x_no_copy() const (defined in sc::Function) | sc::Function | inline
get_x_reference() | sc::Function | inlineprotected
gradient() (defined in sc::Function) | sc::Function | virtual
gradient_ | sc::Function | protected
gradient_density()=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
gradient_implemented() const (defined in sc::Function) | sc::Function | virtual
gradient_needed() const (defined in sc::Function) | sc::Function |
gradient_result() (defined in sc::Function) | sc::Function | inline
guess_hessian(RefSymmSCMatrix &) | sc::MolecularEnergy | virtual
guess_wfn_ (defined in sc::SCF) | sc::SCF | protected
hcore_ (defined in sc::SCF) | sc::SCF | protected
hcore_guess() | sc::OneBodyWavefunction | virtual
hcore_guess(RefDiagSCMatrix &val) | sc::OneBodyWavefunction | virtual
hessian() | sc::MolecularEnergy | virtual
hessian_ | sc::Function | protected
hessian_implemented() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | virtual
hessian_needed() const (defined in sc::Function) | sc::Function |
hessian_result() (defined in sc::Function) | sc::Function | inline
identifier() | sc::Identity | inline
if_to_checkpoint() const | sc::MolecularEnergy |
init_gradient()=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
init_hessian()=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
init_mem(int) (defined in sc::SCF) | sc::SCF | protected
init_pmax(double *) (defined in sc::SCF) | sc::SCF | protected
init_sym_info() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected
init_threads() (defined in sc::SCF) | sc::SCF | protectedvirtual
init_vector()=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
initial_pg_ (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected
initial_vector(int needv=1) (defined in sc::SCF) | sc::SCF | protectedvirtual
integral() | sc::Wavefunction |
inverse_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | virtual
keep_guess_wfn_ (defined in sc::SCF) | sc::SCF | protected
key_restore_state(StateIn &si, const char *keyword) | sc::SavableState | static
lagrangian()=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
level_shift_ (defined in sc::SCF) | sc::SCF | protected
lindep_tol() const | sc::Wavefunction |
local_ (defined in sc::SCF) | sc::SCF | protected
local_dens_ (defined in sc::SCF) | sc::SCF | protected
lock_ptr() const | sc::RefCount |
managed() const (defined in sc::RefCount) | sc::RefCount | inline
managed() const | sc::RefCount | inline
matrixkit() const | sc::Function |
matrixkit_ | sc::Function | protected
max_orthog_res() (defined in sc::Wavefunction) | sc::Wavefunction | protected
maxiter_ (defined in sc::SCF) | sc::SCF | protected
min_orthog_res() (defined in sc::Wavefunction) | sc::Wavefunction | protected
mo_to_orthog_so() | sc::OneBodyWavefunction |
mo_to_so() | sc::OneBodyWavefunction |
moldim() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | virtual
molecularcoor() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | inline
MolecularEnergy(const MolecularEnergy &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
MolecularEnergy(const Ref< KeyVal > &) | sc::MolecularEnergy |
MolecularEnergy(StateIn &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
molecule() const | sc::Wavefunction | virtual
molecule_to_x() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected
n_fock_matrices() const =0 (defined in sc::SCF) | sc::SCF | pure virtual
nao(double *atom_charges=0) | sc::Wavefunction | virtual
natural_density() | sc::Wavefunction | virtual
natural_orbital(const SCVector3 &r, int iorb) (defined in sc::Wavefunction) | sc::Wavefunction |
natural_orbital_density(const SCVector3 &r, int orb, double *orbval=0) (defined in sc::Wavefunction) | sc::Wavefunction |
natural_orbitals() | sc::Wavefunction | virtual
need_vec_ (defined in sc::SCF) | sc::SCF | protected
nelectron() | sc::OneBodyWavefunction | virtual
new_density()=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
nirrep_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected
nreference() const | sc::RefCount | inline
nuclear_repulsion_energy() | sc::Wavefunction | virtual
nuclear_repulsion_energy_gradient(double *g) | sc::Wavefunction |
nuclear_repulsion_energy_gradient(double **g) | sc::Wavefunction | virtual
nvecperirrep_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected
obsolete() | sc::SCF | virtual
occupation(int irrep, int vectornum)=0 | sc::OneBodyWavefunction | pure virtual
occupation(int vectornum) | sc::OneBodyWavefunction |
occupations_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected
one_body_energy() (defined in sc::SCF) | sc::SCF | virtual
OneBodyWavefunction(StateIn &) (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction |
OneBodyWavefunction(const Ref< KeyVal > &) | sc::OneBodyWavefunction |
operator=(const MolecularEnergy &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
operator=(const Function &) (defined in sc::Function) | sc::Function |
operator=(const SavableState &) (defined in sc::SavableState) | sc::SavableState |
operator=(const DescribedClass &) (defined in sc::DescribedClass) | sc::DescribedClass |
operator=(const RefCount &) (defined in sc::RefCount) | sc::RefCount | inlineprotected
orbital(const SCVector3 &r, int iorb) (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction |
orbital(const SCVector3 &r, int iorb, const RefSCMatrix &orbs) (defined in sc::Wavefunction) | sc::Wavefunction |
orbital_density(const SCVector3 &r, int iorb, double *orbval=0) (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction |
orbital_density(const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0) (defined in sc::Wavefunction) | sc::Wavefunction |
orthog_method() const | sc::Wavefunction |
orthog_so_to_mo() | sc::OneBodyWavefunction |
oso_alpha_eigenvectors() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | virtual
oso_beta_eigenvectors() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | virtual
oso_dimension() | sc::Wavefunction |
oso_eigenvectors() | sc::SCF | virtual
oso_eigenvectors_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected
oso_scf_vector_ (defined in sc::SCF) | sc::SCF | protected
oso_scf_vector_beta_ (defined in sc::SCF) | sc::SCF | protected
overlap() | sc::Wavefunction | virtual
previous_savestate_file_ (defined in sc::SCF) | sc::SCF | protected
print(std::ostream &o=ExEnv::out0()) const | sc::SCF | virtual
print_all_evals_ (defined in sc::SCF) | sc::SCF | protected
print_molecule_when_changed_ (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected
print_natom_3(const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const | sc::MolecularEnergy |
print_natom_3(double **, const char *t=0, std::ostream &o=ExEnv::out0()) const (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
print_natom_3(double *, const char *t=0, std::ostream &o=ExEnv::out0()) const (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
print_occ_evals_ (defined in sc::SCF) | sc::SCF | protected
projected_eigenvalues(const Ref< OneBodyWavefunction > &, int alp=1) (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | virtual
projected_eigenvectors(const Ref< OneBodyWavefunction > &, int alp=1) | sc::OneBodyWavefunction | virtual
Read enum value (defined in sc::SCF) | sc::SCF | protected
read_occ(const Ref< KeyVal > &, const char *name, int nirrep) (defined in sc::SCF) | sc::SCF | protected
RefCount() (defined in sc::RefCount) | sc::RefCount | inlineprotected
RefCount(const RefCount &) (defined in sc::RefCount) | sc::RefCount | inlineprotected
reference() | sc::RefCount | inline
reset_density()=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
reset_occ_ (defined in sc::SCF) | sc::SCF | protected
restore_state(StateIn &si) | sc::SavableState | static
SavableState() (defined in sc::SavableState) | sc::SavableState | protected
SavableState(const SavableState &) (defined in sc::SavableState) | sc::SavableState | protected
SavableState(StateIn &) | sc::SavableState | protected
save_data_state(StateOut &) | sc::SCF | virtual
save_object_state(StateOut &) | sc::SavableState |
save_state(StateOut &) | sc::SavableState |
save_state(SavableState *s, StateOut &) (defined in sc::SavableState) | sc::SavableState | static
save_vbase_state(StateOut &) | sc::SavableState | virtual
savestate_iter(int) (defined in sc::SCF) | sc::SCF | protectedvirtual
savestate_to_file(const std::string &filename) (defined in sc::SCF) | sc::SCF | protectedvirtual
SCF(StateIn &) (defined in sc::SCF) | sc::SCF |
SCF(const Ref< KeyVal > &) | sc::SCF |
scf_energy()=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
scf_grp_ (defined in sc::SCF) | sc::SCF | protected
set_actual_gradient_accuracy(double) (defined in sc::Function) | sc::Function | protectedvirtual
set_actual_hessian_accuracy(double) (defined in sc::Function) | sc::Function | protectedvirtual
set_actual_value_accuracy(double) (defined in sc::Function) | sc::Function | protectedvirtual
set_checkpoint() | sc::MolecularEnergy |
set_checkpoint_file(const char *) (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
set_checkpoint_freq(int freq) (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
set_desired_gradient_accuracy(double) (defined in sc::Function) | sc::Function | virtual
set_desired_hessian_accuracy(double) (defined in sc::Function) | sc::Function | virtual
set_desired_value_accuracy(double eps) | sc::OneBodyWavefunction | virtual
set_dimension(const RefSCDimension &) (defined in sc::Function) | sc::Function | protectedvirtual
set_energy(double) | sc::MolecularEnergy | protectedvirtual
set_gradient(RefSCVector &) | sc::MolecularEnergy | protectedvirtual
set_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protectedvirtual
set_lindep_tol(double) | sc::Wavefunction |
set_matrixkit(const Ref< SCMatrixKit > &) | sc::Function | protectedvirtual
set_occupations(const RefDiagSCMatrix &)=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
set_orthog_method(const OverlapOrthog::OrthogMethod &) | sc::Wavefunction |
set_value(double) (defined in sc::Function) | sc::Function | protectedvirtual
set_x(const RefSCVector &) | sc::MolecularEnergy | virtual
so_density(const RefSymmSCMatrix &d, double occ, int alp=1) (defined in sc::SCF) | sc::SCF | protected
so_dimension() | sc::Wavefunction |
so_to_mo() | sc::OneBodyWavefunction |
so_to_orthog_so() | sc::Wavefunction |
so_to_orthog_so_inverse() | sc::Wavefunction |
spin_polarized()=0 | sc::Wavefunction | pure virtual
spin_unrestricted() | sc::SCF | virtual
storage_ (defined in sc::SCF) | sc::SCF | protected
symmetry_changed() | sc::SCF | virtual
tbis_ (defined in sc::SCF) | sc::SCF | protected
threadgrp_ (defined in sc::SCF) | sc::SCF | protected
two_body_deriv(double *)=0 (defined in sc::SCF) | sc::SCF | protectedpure virtual
two_body_energy(double &ec, double &ex) (defined in sc::SCF) | sc::SCF | virtual
unlock_ptr() const | sc::RefCount |
unmanage() | sc::RefCount | inline
use_locks(bool inVal) | sc::RefCount |
value() | sc::Function | virtual
value_ | sc::Function | protected
value_implemented() const | sc::Function | virtual
value_needed() const | sc::Function |
value_result() (defined in sc::Function) | sc::Function | inline
Wavefunction(StateIn &) (defined in sc::Wavefunction) | sc::Wavefunction |
Wavefunction(const Ref< KeyVal > &) | sc::Wavefunction |
Write enum value (defined in sc::SCF) | sc::SCF | protected
x_ | sc::Function | protected
x_to_molecule() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected
~Compute() (defined in sc::Compute) | sc::Compute | virtual
~DescribedClass() (defined in sc::DescribedClass) | sc::DescribedClass | virtual
~Function() (defined in sc::Function) | sc::Function | virtual
~Identity() (defined in sc::Identity) | sc::Identity | virtual
~MolecularEnergy() (defined in sc::MolecularEnergy) | sc::MolecularEnergy |
~OneBodyWavefunction() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction |
~RefCount() (defined in sc::RefCount) | sc::RefCount | virtual
~SavableState() (defined in sc::SavableState) | sc::SavableState | virtual
~SCF() (defined in sc::SCF) | sc::SCF |
~Wavefunction() (defined in sc::Wavefunction) | sc::Wavefunction | virtual