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sc::UnrestrictedSCF Member List

This is the complete list of members for sc::UnrestrictedSCF, 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() constsc::Function [virtual]
alpha_ao_density()sc::Wavefunction [virtual]
alpha_density()sc::UnrestrictedSCF [virtual]
alpha_eigenvalues() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [virtual]
alpha_eigenvectors() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [virtual]
alpha_occupation(int, int)sc::UnrestrictedSCF [virtual]
sc::SCF::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 [protected, pure virtual]
basis() constsc::Wavefunction
basis_matrixkit()sc::Wavefunction
beta_ao_density()sc::Wavefunction [virtual]
beta_density()sc::UnrestrictedSCF [virtual]
beta_eigenvalues() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [virtual]
beta_eigenvectors() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [virtual]
beta_occupation(int, int)sc::UnrestrictedSCF [virtual]
sc::SCF::beta_occupation(int vectornum)sc::OneBodyWavefunction
beta_occupations_ (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunction [protected]
Canonical enum value (defined in sc::Wavefunction)sc::Wavefunction
change_coordinates()sc::MolecularEnergy [virtual]
charge()sc::Wavefunction
class_desc() constsc::DescribedClass
class_name() constsc::DescribedClass
class_version() constsc::DescribedClass
Compute() (defined in sc::Compute)sc::Compute
compute()sc::SCF [protected, virtual]
compute_gradient(const RefSCVector &) (defined in sc::SCF)sc::SCF [protected, virtual]
compute_guess_ (defined in sc::SCF)sc::SCF [protected]
compute_hessian(const RefSymmSCMatrix &) (defined in sc::SCF)sc::SCF [protected, virtual]
compute_vector(double &) (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, virtual]
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]
densa_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
densb_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
density()sc::UnrestrictedSCF [virtual]
density(const SCVector3 &) (defined in sc::Wavefunction)sc::Wavefunction
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() constsc::Function [virtual]
diff_densa_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
diff_densb_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
dim_sc::Function [protected]
dimension() constsc::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() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, virtual]
done_hessian() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, virtual]
done_threads() (defined in sc::SCF)sc::SCF [protected, virtual]
done_vector() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, virtual]
effective_fock() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [virtual]
eigenvalues()sc::UnrestrictedSCF [virtual]
eigenvalues_ (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunction [protected]
eigenvalues_beta_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
eigenvectors()sc::UnrestrictedSCF
energy()sc::MolecularEnergy [virtual]
extrap_ (defined in sc::SCF)sc::SCF [protected]
extrap_data() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, virtual]
extrap_error() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, virtual]
failure(const char *) (defined in sc::MolecularEnergy)sc::MolecularEnergy [protected]
fock(int) (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [virtual]
focka_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
fockb_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
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 [inline, protected]
gmata_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
gmatb_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
gradient() (defined in sc::Function)sc::Function [virtual]
gradient_sc::Function [protected]
gradient_density() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, 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]
GramSchmidt enum value (defined in sc::Wavefunction)sc::Wavefunction
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]
init_gradient() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, virtual]
init_hessian() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, 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 [protected, virtual]
init_vector() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, virtual]
initial_nalpha_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
initial_nbeta_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
initial_pg_ (defined in sc::MolecularEnergy)sc::MolecularEnergy [protected]
initial_vector(int needv=1) (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, virtual]
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() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, virtual]
level_shift_ (defined in sc::SCF)sc::SCF [protected]
lindep_tol() constsc::Wavefunction [inline]
local_ (defined in sc::SCF)sc::SCF [protected]
local_dens_ (defined in sc::SCF)sc::SCF [protected]
lock_ptr() constsc::RefCount
managed() const (defined in sc::RefCount)sc::RefCount [inline]
managed() constsc::RefCount [inline]
matrixkit() constsc::Function
matrixkit_sc::Function [protected]
max_orthog_res() const (defined in sc::Wavefunction)sc::Wavefunction [inline, protected]
maxiter_ (defined in sc::SCF)sc::SCF [protected]
min_orthog_res() const (defined in sc::Wavefunction)sc::Wavefunction [inline, 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 (defined in sc::MolecularEnergy)sc::MolecularEnergy [virtual]
molecule_to_x() (defined in sc::MolecularEnergy)sc::MolecularEnergy [protected]
most_recent_pg_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
n_fock_matrices() const (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [virtual]
nalpha_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
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]
nbeta_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
need_vec_ (defined in sc::SCF)sc::SCF [protected]
nelectron()sc::OneBodyWavefunction [virtual]
new_density() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, virtual]
nirrep_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
nreference() constsc::RefCount [inline]
nvecperirrep_ (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunction [protected]
obsolete()sc::SCF [virtual]
occupation(int, int)sc::UnrestrictedSCF [virtual]
sc::SCF::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 [inline, protected]
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() constsc::Wavefunction [inline]
orthog_so_to_mo()sc::OneBodyWavefunction
OrthogMethod enum namesc::Wavefunction
oso_alpha_eigenvectors() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [virtual]
oso_beta_eigenvectors() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [virtual]
oso_dimension()sc::Wavefunction
oso_eigenvectors()sc::SCF [virtual]
oso_eigenvectors_ (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunction [protected]
oso_eigenvectors_beta_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [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]
print(std::ostream &o=ExEnv::out0()) constsc::UnrestrictedSCF [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()) constsc::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 [inline, protected]
RefCount(const RefCount &) (defined in sc::RefCount)sc::RefCount [inline, protected]
reference()sc::RefCount [inline]
reset_density() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, 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::UnrestrictedSCF [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]
SCF(StateIn &) (defined in sc::SCF)sc::SCF
SCF(const Ref< KeyVal > &)sc::SCF
scf_energy() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, virtual]
scf_grp_ (defined in sc::SCF)sc::SCF [protected]
set_actual_gradient_accuracy(double) (defined in sc::Function)sc::Function [protected, virtual]
set_actual_hessian_accuracy(double) (defined in sc::Function)sc::Function [protected, virtual]
set_actual_value_accuracy(double) (defined in sc::Function)sc::Function [protected, virtual]
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)sc::Function [virtual]
set_dimension(const RefSCDimension &) (defined in sc::Function)sc::Function [protected, virtual]
set_energy(double)sc::MolecularEnergy [protected, virtual]
set_gradient(RefSCVector &)sc::MolecularEnergy [protected, virtual]
set_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy)sc::MolecularEnergy [protected, virtual]
set_matrixkit(const Ref< SCMatrixKit > &)sc::Function [protected, virtual]
set_occupations(const RefDiagSCMatrix &) (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected, virtual]
set_occupations(const RefDiagSCMatrix &, const RefDiagSCMatrix &) (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
set_value(double) (defined in sc::Function)sc::Function [protected, virtual]
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()sc::UnrestrictedSCF [virtual]
spin_unrestricted()sc::UnrestrictedSCF [virtual]
storage_ (defined in sc::SCF)sc::SCF [protected]
Symmetric enum value (defined in sc::Wavefunction)sc::Wavefunction
symmetry_changed()sc::UnrestrictedSCF [virtual]
tbi_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
tbis_ (defined in sc::SCF)sc::SCF [protected]
threadgrp_ (defined in sc::SCF)sc::SCF [protected]
tnalpha_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
tnbeta_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
two_body_deriv(double *)=0 (defined in sc::SCF)sc::SCF [protected, pure virtual]
two_body_deriv_hf(double *grad, double exchange_fraction) (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
two_body_energy(double &ec, double &ex) (defined in sc::SCF)sc::SCF [virtual]
unlock_ptr() constsc::RefCount
unmanage()sc::RefCount [inline]
UnrestrictedSCF(StateIn &) (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF
UnrestrictedSCF(const Ref< KeyVal > &) (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF
use_locks(bool inVal)sc::RefCount
user_occupations_ (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF [protected]
value()sc::Function [virtual]
value_sc::Function [protected]
value_implemented() constsc::Function [virtual]
value_needed() constsc::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
~UnrestrictedSCF() (defined in sc::UnrestrictedSCF)sc::UnrestrictedSCF
~Wavefunction() (defined in sc::Wavefunction)sc::Wavefunction [virtual]

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