MPQC  3.0.0-alpha
sc::CLSCF Member List

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

Access enum name (defined in sc::SCF)sc::SCFprotected
Accum enum value (defined in sc::SCF)sc::SCFprotected
accumddh_ (defined in sc::SCF)sc::SCFprotected
accumdih_ (defined in sc::SCF)sc::SCFprotected
actual_gradient_accuracy() const (defined in sc::Function)sc::Functionvirtual
actual_hessian_accuracy() const (defined in sc::Function)sc::Functionvirtual
actual_value_accuracy() constsc::Functionvirtual
alpha_ao_density()sc::Wavefunctionvirtual
alpha_density()sc::Wavefunctionvirtual
alpha_eigenvalues() (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionvirtual
alpha_eigenvectors() (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionvirtual
alpha_occupation(int irrep, int vectornum)sc::OneBodyWavefunctionvirtual
alpha_occupation(int vectornum)sc::OneBodyWavefunction
alpha_occupations_ (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionprotected
always_use_guess_wfn_ (defined in sc::SCF)sc::SCFprotected
analytic_gradient_implemented() constsc::MolecularEnergyprotectedvirtual
analytic_hessian_implemented() constsc::MolecularEnergyprotectedvirtual
ao_density()sc::Wavefunctionvirtual
ao_dimension()sc::Wavefunction
ao_fock(double accuracy)=0 (defined in sc::SCF)sc::SCFprotectedpure virtual
atom_basis() constsc::Wavefunction
atom_basis_coef() constsc::Wavefunction
basis() constsc::Wavefunction
basis_matrixkit()sc::Wavefunction
beta_ao_density()sc::Wavefunctionvirtual
beta_density()sc::Wavefunctionvirtual
beta_eigenvalues() (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionvirtual
beta_eigenvectors() (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionvirtual
beta_occupation(int irrep, int vectornum)sc::OneBodyWavefunctionvirtual
beta_occupation(int vectornum)sc::OneBodyWavefunction
beta_occupations_ (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionprotected
change_coordinates()sc::MolecularEnergyvirtual
checkpoint_file() const (defined in sc::MolecularEnergy)sc::MolecularEnergy
checkpoint_freq() const (defined in sc::MolecularEnergy)sc::MolecularEnergy
cl_dens_ (defined in sc::CLSCF)sc::CLSCFprotected
cl_dens_diff_ (defined in sc::CLSCF)sc::CLSCFprotected
cl_fock_ (defined in sc::CLSCF)sc::CLSCFprotected
cl_gmat_ (defined in sc::CLSCF)sc::CLSCFprotected
class_desc() const MPQC__NOEXCEPTsc::DescribedClass
class_name() constsc::DescribedClass
class_version() constsc::DescribedClass
CLSCF(StateIn &) (defined in sc::CLSCF)sc::CLSCF
CLSCF(const Ref< KeyVal > &)sc::CLSCF
compute()sc::SCFprotectedvirtual
Compute() (defined in sc::Compute)sc::Compute
compute_gradient(const RefSCVector &) (defined in sc::SCF)sc::SCFprotectedvirtual
compute_guess_ (defined in sc::SCF)sc::SCFprotected
compute_hessian(const RefSymmSCMatrix &) (defined in sc::SCF)sc::SCFprotectedvirtual
compute_vector(double &, double enuclear) (defined in sc::SCF)sc::SCFprotectedvirtual
copy_orthog_info(const Ref< Wavefunction > &) (defined in sc::Wavefunction)sc::Wavefunctionprotected
core_hamiltonian()sc::Wavefunctionvirtual
core_hamiltonian_for_basis(const Ref< GaussianBasisSet > &bas, const Ref< GaussianBasisSet > &pbas=0)sc::Wavefunctionvirtual
core_hamiltonian_nr(const Ref< GaussianBasisSet > &bas) (defined in sc::Wavefunction)sc::Wavefunction
current_evals_ (defined in sc::SCF)sc::SCFprotected
debug_ (defined in sc::Wavefunction)sc::Wavefunctionprotected
dens_reset_freq_ (defined in sc::SCF)sc::SCFprotected
density()sc::CLSCFvirtual
density(const SCVector3 &) (defined in sc::Wavefunction)sc::Wavefunction
density_ (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionprotected
density_gradient(const SCVector3 &, double *) (defined in sc::Wavefunction)sc::Wavefunction
dereference()sc::RefCountinline
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::Functionvirtual
desired_gradient_accuracy_set_to_default() const (defined in sc::Function)sc::Functionvirtual
desired_gradient_accuracy_set_to_default_ (defined in sc::Function)sc::Functionprotected
desired_hessian_accuracy() const (defined in sc::Function)sc::Functionvirtual
desired_hessian_accuracy_set_to_default() const (defined in sc::Function)sc::Functionvirtual
desired_hessian_accuracy_set_to_default_ (defined in sc::Function)sc::Functionprotected
desired_value_accuracy() constsc::Functionvirtual
desired_value_accuracy_set_to_default() const (defined in sc::Function)sc::Functionvirtual
desired_value_accuracy_set_to_default_ (defined in sc::Function)sc::Functionprotected
dfinfo() constsc::SCFvirtual
dim_sc::Functionprotected
dimension() constsc::Function
dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in sc::SavableState)sc::SavableStatestatic
dk() constsc::Wavefunctioninline
do_change_coordinates(const Ref< NonlinearTransform > &)sc::Functionprotected
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::CLSCF)sc::CLSCFprotectedvirtual
done_hessian() (defined in sc::CLSCF)sc::CLSCFprotectedvirtual
done_threads() (defined in sc::SCF)sc::SCFprotectedvirtual
done_vector() (defined in sc::CLSCF)sc::CLSCFprotectedvirtual
effective_fock()sc::CLSCFvirtual
eigenvalues()sc::SCFvirtual
eigenvalues_ (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionprotected
eigenvectors()sc::OneBodyWavefunction
electric_field() constsc::MolecularEnergyinline
energy()sc::MolecularEnergyvirtual
extrap_ (defined in sc::SCF)sc::SCFprotected
extrap_data() (defined in sc::CLSCF)sc::CLSCFprotectedvirtual
extrap_error() (defined in sc::SCF)sc::SCFprotectedvirtual
failure(const char *) (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
fake_scf_convergence_after_fock_build_ (defined in sc::SCF)sc::SCFprotected
fake_scf_convergence_after_n_iter_ (defined in sc::SCF)sc::SCFprotected
fock(int i)sc::CLSCFvirtual
form_occupations(int *&newocc, const int *oldocc) (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionprotected
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
gbs_ (defined in sc::Wavefunction)sc::Wavefunctionprotected
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::SCFprotected
get_x() const (defined in sc::Function)sc::Functioninline
get_x_no_copy() const (defined in sc::Function)sc::Functioninline
get_x_reference()sc::Functioninlineprotected
gradient()sc::MolecularEnergyvirtual
gradient_sc::Functionprotected
gradient_density() (defined in sc::CLSCF)sc::CLSCFprotectedvirtual
gradient_implemented() constsc::MolecularEnergyvirtual
gradient_needed() const (defined in sc::Function)sc::Function
gradient_result() (defined in sc::Function)sc::Functioninline
guess_acc_ratio()sc::SCFinlineprotectedstatic
guess_hessian(RefSymmSCMatrix &)sc::MolecularEnergyvirtual
guess_wfn_ (defined in sc::SCF)sc::SCFprotected
hcore_ (defined in sc::SCF)sc::SCFprotected
hcore_guess()sc::OneBodyWavefunctionvirtual
hcore_guess(RefDiagSCMatrix &val)sc::OneBodyWavefunctionvirtual
hessian()sc::MolecularEnergyvirtual
hessian_sc::Functionprotected
hessian_implemented() constsc::MolecularEnergyvirtual
hessian_needed() const (defined in sc::Function)sc::Function
hessian_result() (defined in sc::Function)sc::Functioninline
identifier() constsc::RefCountinline
if_to_checkpoint() constsc::MolecularEnergy
init_gradient() (defined in sc::CLSCF)sc::CLSCFprotectedvirtual
init_hessian() (defined in sc::CLSCF)sc::CLSCFprotectedvirtual
init_mem(int) (defined in sc::SCF)sc::SCFprotected
init_pmax(double *) (defined in sc::SCF)sc::SCFprotected
init_sym_info() (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionprotected
init_threads() (defined in sc::SCF)sc::SCFprotectedvirtual
init_vector() (defined in sc::CLSCF)sc::CLSCFprotectedvirtual
initial_extrap_data() (defined in sc::CLSCF)sc::CLSCFprotectedvirtual
initial_ndocc_ (defined in sc::CLSCF)sc::CLSCFprotected
initial_pg_ (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
initial_vector() (defined in sc::SCF)sc::SCFprotectedvirtual
integral()sc::Wavefunction
inverse_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy)sc::MolecularEnergyvirtual
iter_print(int iter, double energy, double delta, double walltime, std::ostream &os=ExEnv::out0())sc::SCFprotectedstatic
keep_guess_wfn_ (defined in sc::SCF)sc::SCFprotected
key_restore_state(StateIn &si, const char *keyword)sc::SavableStatestatic
lagrangian() (defined in sc::CLSCF)sc::CLSCFprotectedvirtual
level_shift_ (defined in sc::SCF)sc::SCFprotected
lindep_tol() constsc::Wavefunction
local_ (defined in sc::SCF)sc::SCFprotected
local_dens_ (defined in sc::SCF)sc::SCFprotected
lock_ptr() constsc::RefCount
magnetic_moment() constsc::CLSCFvirtual
managed() const (defined in sc::RefCount)sc::RefCountinline
matrixkit() constsc::Function
matrixkit_sc::Functionprotected
max_orthog_res() (defined in sc::Wavefunction)sc::Wavefunctionprotected
maxiter_ (defined in sc::SCF)sc::SCFprotected
min_orthog_res() (defined in sc::Wavefunction)sc::Wavefunctionprotected
miniter_ (defined in sc::SCF)sc::SCFprotected
mo_to_orthog_so()sc::OneBodyWavefunction
moldim() const (defined in sc::MolecularEnergy)sc::MolecularEnergyvirtual
molecularcoor() (defined in sc::MolecularEnergy)sc::MolecularEnergyinline
MolecularEnergy(const MolecularEnergy &) (defined in sc::MolecularEnergy)sc::MolecularEnergy
MolecularEnergy(const Ref< KeyVal > &)sc::MolecularEnergy
MolecularEnergy(StateIn &) (defined in sc::MolecularEnergy)sc::MolecularEnergy
molecule() constsc::Wavefunctionvirtual
molecule_to_x() (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
molgrad() const (defined in sc::MolecularEnergy)sc::MolecularEnergy
molhess() const (defined in sc::MolecularEnergy)sc::MolecularEnergy
momentum_basis() constsc::Wavefunction
most_recent_pg_ (defined in sc::CLSCF)sc::CLSCFprotected
n_fock_matrices() const (defined in sc::CLSCF)sc::CLSCFvirtual
nao(double *atom_charges=0)sc::Wavefunctionvirtual
natural_density()sc::Wavefunctionvirtual
natural_density_ (defined in sc::Wavefunction)sc::Wavefunctionprotected
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::Wavefunctionvirtual
natural_orbitals_ (defined in sc::Wavefunction)sc::Wavefunctionprotected
ndocc_ (defined in sc::CLSCF)sc::CLSCFprotected
nelectron()sc::OneBodyWavefunctionvirtual
new_density() (defined in sc::CLSCF)sc::CLSCFprotectedvirtual
nirrep_ (defined in sc::CLSCF)sc::CLSCFprotected
nreference() constsc::RefCountinline
nuclear_repulsion_energy()sc::Wavefunctionvirtual
nuclear_repulsion_energy_gradient(double *g)sc::Wavefunction
nuclear_repulsion_energy_gradient(double **g)sc::Wavefunctionvirtual
nvecperirrep_ (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionprotected
obsolete()sc::SCFvirtual
obsolete_vector()sc::SCFprotectedvirtual
occupation(int irrep, int vectornum)sc::CLSCFvirtual
sc::SCF::occupation(int vectornum)sc::OneBodyWavefunction
occupations_ (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionprotected
one_body_energy() (defined in sc::SCF)sc::SCFvirtual
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::RefCountinlineprotected
orbital(const SCVector3 &r, int iorb)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
orbitals(const std::vector< SCVector3 > &r, std::vector< double > &values, unsigned int first, unsigned int last, bool energy_ordered=false)sc::OneBodyWavefunction
orbitals(const SCVector3 &r, const RefSCMatrix &orbs, RefSCVector &values) (defined in sc::Wavefunction)sc::Wavefunction
orbitals(const Ref< OrbitalSpace > &orbs, const std::vector< SCVector3 > &r, std::vector< double > &values) (defined in sc::Wavefunction)sc::Wavefunctionstatic
orthog_method() constsc::Wavefunction
oso_alpha_eigenvectors() (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionvirtual
oso_beta_eigenvectors() (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionvirtual
oso_dimension()sc::Wavefunction
oso_eigenvectors()sc::SCFvirtual
oso_eigenvectors_ (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunctionprotected
oso_scf_vector_ (defined in sc::SCF)sc::SCFprotected
oso_scf_vector_beta_ (defined in sc::SCF)sc::SCFprotected
overlap()sc::Wavefunctionvirtual
previous_savestate_file_ (defined in sc::SCF)sc::SCFprotected
print(std::ostream &o=ExEnv::out0()) constsc::CLSCFvirtual
print_all_evals_ (defined in sc::SCF)sc::SCFprotected
print_desired_accuracy(std::ostream &=ExEnv::out0()) constsc::Function
print_molecule_when_changed_ (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
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::SCFprotected
projected_eigenvalues(const Ref< OneBodyWavefunction > &guess_wfn, int alp=1)sc::OneBodyWavefunctionvirtual
projected_eigenvectors(const Ref< OneBodyWavefunction > &guess_wfn, int alp=1)sc::OneBodyWavefunctionvirtual
purge()sc::SCFvirtual
Read enum value (defined in sc::SCF)sc::SCFprotected
read_occ(const Ref< KeyVal > &, const char *name, int nirrep) (defined in sc::SCF)sc::SCFprotected
ref()sc::DescribedClassinline
RefCount() (defined in sc::RefCount)sc::RefCountinlineprotected
RefCount(const RefCount &) (defined in sc::RefCount)sc::RefCountinlineprotected
reference()sc::RefCountinline
reset_density() (defined in sc::CLSCF)sc::CLSCFprotectedvirtual
reset_occ_ (defined in sc::SCF)sc::SCFprotected
restore_state(StateIn &si)sc::SavableStatestatic
SavableState() (defined in sc::SavableState)sc::SavableStateprotected
SavableState(const SavableState &) (defined in sc::SavableState)sc::SavableStateprotected
SavableState(StateIn &)sc::SavableStateprotected
save_data_state(StateOut &)sc::CLSCFvirtual
save_object_state(StateOut &)sc::SavableState
save_state(StateOut &)sc::SavableState
save_state(SavableState *s, StateOut &) (defined in sc::SavableState)sc::SavableStatestatic
save_vbase_state(StateOut &)sc::SavableStatevirtual
savestate_iter(int) (defined in sc::SCF)sc::SCFprotectedvirtual
savestate_to_file(const std::string &filename) (defined in sc::SCF)sc::SCFprotectedvirtual
SCF(StateIn &) (defined in sc::SCF)sc::SCF
SCF(const Ref< KeyVal > &)sc::SCF
scf_energy() (defined in sc::CLSCF)sc::CLSCFprotectedvirtual
scf_grp_ (defined in sc::SCF)sc::SCFprotected
set_actual_gradient_accuracy(double) (defined in sc::Function)sc::Functionprotectedvirtual
set_actual_hessian_accuracy(double) (defined in sc::Function)sc::Functionprotectedvirtual
set_actual_value_accuracy(double) (defined in sc::Function)sc::Functionprotectedvirtual
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 acc)sc::MolecularEnergyvirtual
set_desired_hessian_accuracy(double acc) (defined in sc::MolecularEnergy)sc::MolecularEnergyvirtual
set_desired_value_accuracy(double eps)sc::OneBodyWavefunctionvirtual
set_dimension(const RefSCDimension &) (defined in sc::Function)sc::Functionprotectedvirtual
set_energy(double)sc::MolecularEnergyprotectedvirtual
set_gradient(RefSCVector &)sc::MolecularEnergyprotectedvirtual
set_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy)sc::MolecularEnergyprotectedvirtual
set_lindep_tol(double)sc::Wavefunction
set_matrixkit(const Ref< SCMatrixKit > &)sc::Functionprotectedvirtual
set_molgrad(const Ref< MolecularGradient > &molgrad)sc::MolecularEnergy
set_molhess(const Ref< MolecularHessian > &molhess)sc::MolecularEnergy
set_occupations(const RefDiagSCMatrix &evals) (defined in sc::CLSCF)sc::CLSCFprotectedvirtual
set_orthog_method(const OverlapOrthog::OrthogMethod &)sc::Wavefunctionvirtual
set_value(double) (defined in sc::Function)sc::Functionprotectedvirtual
set_x(const RefSCVector &)sc::MolecularEnergyvirtual
so_density(const RefSymmSCMatrix &d, double occ, int alp=1) (defined in sc::SCF)sc::SCFprotected
so_dimension()sc::Wavefunction
so_to_orthog_so()sc::Wavefunction
so_to_orthog_so_inverse()sc::Wavefunction
spin_polarized()sc::Wavefunctioninline
spin_unrestricted()sc::SCFvirtual
storage_ (defined in sc::SCF)sc::SCFprotected
symmetry_changed()sc::CLSCFvirtual
tbis_ (defined in sc::SCF)sc::SCFprotected
threadgrp_ (defined in sc::SCF)sc::SCFprotected
throw_if_tolerance_exceeded() constsc::Functionvirtual
throw_if_tolerance_exceeded_ (defined in sc::Function)sc::Functionprotected
tndocc_ (defined in sc::CLSCF)sc::CLSCFprotected
total_charge() constsc::Wavefunction
two_body_deriv(double *)=0 (defined in sc::SCF)sc::SCFprotectedpure virtual
two_body_deriv_hf(double *grad, double exchange_fraction) (defined in sc::CLSCF)sc::CLSCFprotected
two_body_energy(double &ec, double &ex) (defined in sc::SCF)sc::SCFvirtual
unlock_ptr() constsc::RefCount
unmanage()sc::RefCountinline
use_locks(bool inVal)sc::RefCount
user_occupations_ (defined in sc::CLSCF)sc::CLSCFprotected
value()sc::Functionvirtual
value_sc::Functionprotected
value_implemented() constsc::Functionvirtual
value_needed() constsc::Function
value_result() (defined in sc::Function)sc::Functioninline
Wavefunction(StateIn &) (defined in sc::Wavefunction)sc::Wavefunction
Wavefunction(const Ref< KeyVal > &)sc::Wavefunction
Write enum value (defined in sc::SCF)sc::SCFprotected
writeorbitals()sc::Wavefunction
x_sc::Functionprotected
x_to_molecule() (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
~CLSCF() (defined in sc::CLSCF)sc::CLSCF
~Compute() (defined in sc::Compute)sc::Computevirtual
~DescribedClass() (defined in sc::DescribedClass)sc::DescribedClassvirtual
~Function() (defined in sc::Function)sc::Functionvirtual
~MolecularEnergy() (defined in sc::MolecularEnergy)sc::MolecularEnergy
~OneBodyWavefunction() (defined in sc::OneBodyWavefunction)sc::OneBodyWavefunction
~RefCount() (defined in sc::RefCount)sc::RefCountvirtual
~SavableState() (defined in sc::SavableState)sc::SavableStatevirtual
~SCF() (defined in sc::SCF)sc::SCF
~Wavefunction() (defined in sc::Wavefunction)sc::Wavefunctionvirtual
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