MPQC  3.0.0-alpha
mpqc::TA::CLSCF Member List

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

AccResultEigenSystem typedef (defined in mpqc::TA::SCF)mpqc::TA::SCFprotected
AccResultMatrix typedef (defined in mpqc::TA::SCF)mpqc::TA::SCFprotected
AccResultVector typedef (defined in mpqc::TA::SCF)mpqc::TA::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
analytic_gradient_implemented() constsc::MolecularEnergyprotectedvirtual
analytic_hessian_implemented() constsc::MolecularEnergyprotectedvirtual
ao_density() finalmpqc::TA::CLSCFprotectedvirtual
ao_fock(double)mpqc::TA::SCF
ao_fock()mpqc::TA::SCFinline
ao_hcore()mpqc::TA::Wavefunctionvirtual
ao_overlap()mpqc::TA::Wavefunctionvirtual
basis() constmpqc::TA::Wavefunctioninline
change_coordinates()sc::MolecularEnergyvirtual
checkpoint_file() const (defined in sc::MolecularEnergy)sc::MolecularEnergy
checkpoint_freq() const (defined in sc::MolecularEnergy)sc::MolecularEnergy
class_desc() const MPQC__NOEXCEPTsc::DescribedClass
class_name() constsc::DescribedClass
class_version() constsc::DescribedClass
CLSCF(const sc::Ref< sc::KeyVal > &kval)mpqc::TA::CLSCF
Coeff_ (defined in mpqc::TA::CLSCF)mpqc::TA::CLSCFprotected
compute() overridempqc::TA::CLSCFvirtual
Compute() (defined in sc::Compute)sc::Compute
compute_ao_fock(double)=0 (defined in mpqc::TA::SCF)mpqc::TA::SCFprotectedpure virtual
debug() constmpqc::TA::Wavefunctioninline
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
dim_sc::Functionprotected
dimension() constsc::Function
dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in sc::SavableState)sc::SavableStatestatic
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
electric_field() constsc::MolecularEnergyinline
ElemTAEigenSystem typedef (defined in mpqc::TA::SCF)mpqc::TA::SCF
ElemVector typedef (defined in mpqc::TA::SCF)mpqc::TA::SCF
energy()sc::MolecularEnergyvirtual
failure(const char *) (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
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_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_implemented() constsc::MolecularEnergyvirtual
gradient_needed() const (defined in sc::Function)sc::Function
gradient_result() (defined in sc::Function)sc::Functioninline
guess_hessian(RefSymmSCMatrix &)sc::MolecularEnergyvirtual
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
initial_pg_ (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
integral() constmpqc::TA::Wavefunctioninline
inverse_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy)sc::MolecularEnergyvirtual
iter_energy() (defined in mpqc::TA::CLSCF)mpqc::TA::CLSCFprotected
key_restore_state(StateIn &si, const char *keyword)sc::SavableStatestatic
lock_ptr() constsc::RefCount
magnetic_moment() constmpqc::TA::Wavefunctionvirtual
managed() const (defined in sc::RefCount)sc::RefCountinline
matrixkit() constsc::Function
matrixkit_sc::Functionprotected
maxiter() const (defined in mpqc::TA::SCF)mpqc::TA::SCFinlineprotected
miniter() const (defined in mpqc::TA::SCF)mpqc::TA::SCFinlineprotected
MO_eigensystem(double)mpqc::TA::SCF
MO_eigensystem()mpqc::TA::SCFinline
MO_eigenvalues(double)mpqc::TA::SCF
MO_eigenvalues()mpqc::TA::SCFinline
MO_eigenvectors(double)mpqc::TA::SCF
MO_eigenvectors()mpqc::TA::SCFinline
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() const overridempqc::TA::Wavefunctioninlinevirtual
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
nelectron() const overridempqc::TA::SCFvirtual
nreference() constsc::RefCountinline
obsolete()mpqc::TA::Wavefunctionvirtual
occupation() constmpqc::TA::SCFinlinevirtual
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
print(std::ostream &os=sc::ExEnv::out0()) constmpqc::TA::SCFvirtual
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
purge()sc::MolecularEnergyvirtual
rdm1() override finalmpqc::TA::CLSCFvirtual
rdm1(sc::SpinCase1 s)mpqc::TA::CLSCFvirtual
rdm1_ (defined in mpqc::TA::Wavefunction)mpqc::TA::Wavefunctionprotected
rdm1_alpha_ (defined in mpqc::TA::Wavefunction)mpqc::TA::Wavefunctionprotected
rdm1_beta_ (defined in mpqc::TA::Wavefunction)mpqc::TA::Wavefunctionprotected
ref()sc::DescribedClassinline
RefCount() (defined in sc::RefCount)sc::RefCountinlineprotected
RefCount(const RefCount &) (defined in sc::RefCount)sc::RefCountinlineprotected
reference()sc::RefCountinline
restore_state(StateIn &si)sc::SavableStatestatic
ResultMatrix typedef (defined in mpqc::TA::Wavefunction)mpqc::TA::Wavefunction
ResultVector typedef (defined in mpqc::TA::Wavefunction)mpqc::TA::Wavefunction
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::MolecularEnergyvirtual
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
SCF(const sc::Ref< sc::KeyVal > &kval)mpqc::TA::SCF
scf_ao_fock_() (defined in mpqc::TA::SCF)mpqc::TA::SCFinlineprotectedvirtual
scf_energy() override finalmpqc::TA::CLSCFvirtual
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)sc::Functionvirtual
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_matrixkit(const Ref< SCMatrixKit > &)sc::Functionprotectedvirtual
set_molgrad(const Ref< MolecularGradient > &molgrad)sc::MolecularEnergy
set_molhess(const Ref< MolecularHessian > &molhess)sc::MolecularEnergy
set_occupation(unsigned int i) (defined in mpqc::TA::SCF)mpqc::TA::SCFinlineprotected
set_value(double) (defined in sc::Function)sc::Functionprotectedvirtual
set_x(const RefSCVector &)sc::MolecularEnergyvirtual
spin_polarized()mpqc::TA::Wavefunctioninline
symmetry_changed()sc::MolecularEnergyvirtual
TAMatrix typedef (defined in mpqc::TA::CLSCF)mpqc::TA::CLSCF
TATensor typedef (defined in mpqc::TA::Wavefunction)mpqc::TA::Wavefunction
TAVector typedef (defined in mpqc::TA::SCF)mpqc::TA::SCF
throw_if_tolerance_exceeded() constsc::Functionvirtual
throw_if_tolerance_exceeded_ (defined in sc::Function)sc::Functionprotected
total_charge() constmpqc::TA::Wavefunctioninline
unlock_ptr() constsc::RefCount
unmanage()sc::RefCountinline
use_locks(bool inVal)sc::RefCount
value()sc::Functionvirtual
value_sc::Functionprotected
value_implemented() constsc::Functionvirtual
value_needed() constsc::Function
value_result() (defined in sc::Function)sc::Functioninline
Wavefunction(const sc::Ref< sc::KeyVal > &kval)mpqc::TA::Wavefunction
world() const (defined in mpqc::TA::Wavefunction)mpqc::TA::Wavefunctioninlineprotected
x_sc::Functionprotected
x_to_molecule() (defined in sc::MolecularEnergy)sc::MolecularEnergyprotected
~CLSCF() (defined in mpqc::TA::CLSCF)mpqc::TA::CLSCFvirtual
~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
~RefCount() (defined in sc::RefCount)sc::RefCountvirtual
~SavableState() (defined in sc::SavableState)sc::SavableStatevirtual
~SCF() (defined in mpqc::TA::SCF)mpqc::TA::SCFvirtual
~Wavefunction() (defined in mpqc::TA::Wavefunction)mpqc::TA::Wavefunctionvirtual
Generated at Sun Jan 26 2020 23:24:02 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.