MPQC
3.0.0-alpha
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This is the complete list of members for sc::CCSD_R12, including all inherited members.
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 |
analytic_gradient_implemented() const | sc::MolecularEnergy | protectedvirtual |
analytic_hessian_implemented() const | sc::MolecularEnergy | protectedvirtual |
ao_density() | sc::Wavefunction | virtual |
ao_dimension() | sc::Wavefunction | |
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 |
CCR12(StateIn &) (defined in sc::CCR12) | sc::CCR12 | |
CCR12(const Ref< KeyVal > &) (defined in sc::CCR12) | sc::CCR12 | |
ccr12_info_ (defined in sc::CCR12) | sc::CCR12 | protected |
CCSD_R12(StateIn &) (defined in sc::CCSD_R12) | sc::CCSD_R12 | |
CCSD_R12(const Ref< KeyVal > &) (defined in sc::CCSD_R12) | sc::CCSD_R12 | |
ccthresh_ (defined in sc::CCR12) | sc::CCR12 | protected |
change_coordinates() | sc::MolecularEnergy | virtual |
checkpoint_file() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
checkpoint_freq() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
class_desc() const MPQC__NOEXCEPT | sc::DescribedClass | |
class_name() const | sc::DescribedClass | |
class_version() const | sc::DescribedClass | |
Compute() (defined in sc::Compute) | sc::Compute | |
compute() | sc::CCSD_R12 | protectedvirtual |
copy_orthog_info(const Ref< Wavefunction > &) (defined in sc::Wavefunction) | sc::Wavefunction | protected |
core_hamiltonian() | sc::Wavefunction | virtual |
core_hamiltonian_for_basis(const Ref< GaussianBasisSet > &bas, const Ref< GaussianBasisSet > &pbas=0) | sc::Wavefunction | virtual |
core_hamiltonian_nr(const Ref< GaussianBasisSet > &bas) (defined in sc::Wavefunction) | sc::Wavefunction | |
debug_ (defined in sc::Wavefunction) | sc::Wavefunction | protected |
density() | sc::CCR12 | inlinevirtual |
density(const SCVector3 &) (defined in sc::Wavefunction) | sc::Wavefunction | |
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_gradient_accuracy_set_to_default() const (defined in sc::Function) | sc::Function | virtual |
desired_gradient_accuracy_set_to_default_ (defined in sc::Function) | sc::Function | protected |
desired_hessian_accuracy() const (defined in sc::Function) | sc::Function | virtual |
desired_hessian_accuracy_set_to_default() const (defined in sc::Function) | sc::Function | virtual |
desired_hessian_accuracy_set_to_default_ (defined in sc::Function) | sc::Function | protected |
desired_value_accuracy() const | sc::Function | virtual |
desired_value_accuracy_set_to_default() const (defined in sc::Function) | sc::Function | virtual |
desired_value_accuracy_set_to_default_ (defined in sc::Function) | sc::Function | protected |
diis_start_ (defined in sc::CCR12) | sc::CCR12 | protected |
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 |
dk() const | sc::Wavefunction | inline |
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 | |
electric_field() const | sc::MolecularEnergy | inline |
energy() | sc::MolecularEnergy | virtual |
failure(const char *) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | 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 | |
gbs_ (defined in sc::Wavefunction) | sc::Wavefunction | protected |
get_cartesian_gradient() | sc::MolecularEnergy | |
get_cartesian_hessian() | sc::MolecularEnergy | |
get_cartesian_x() | sc::MolecularEnergy | |
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() | sc::MolecularEnergy | virtual |
gradient_ | sc::Function | protected |
gradient_implemented() const | sc::MolecularEnergy | 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 |
hessian() | sc::MolecularEnergy | virtual |
hessian_ | sc::Function | protected |
hessian_implemented() const | sc::MolecularEnergy | virtual |
hessian_needed() const (defined in sc::Function) | sc::Function | |
hessian_result() (defined in sc::Function) | sc::Function | inline |
identifier() const | sc::RefCount | inline |
if_to_checkpoint() const | sc::MolecularEnergy | |
info() const (defined in sc::CCR12) | sc::CCR12 | inline |
initial_pg_ (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected |
integral() | sc::Wavefunction | |
inverse_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | virtual |
key_restore_state(StateIn &si, const char *keyword) | sc::SavableState | static |
lindep_tol() const | sc::Wavefunction | |
lock_ptr() const | sc::RefCount | |
magnetic_moment() const | sc::CCR12 | inlinevirtual |
managed() const (defined in sc::RefCount) | 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::CCR12) | sc::CCR12 | protected |
mem_ (defined in sc::CCR12) | sc::CCR12 | protected |
memorysize_ (defined in sc::CCR12) | sc::CCR12 | protected |
min_orthog_res() (defined in sc::Wavefunction) | sc::Wavefunction | protected |
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 |
molgrad() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
molhess() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
momentum_basis() const | sc::Wavefunction | |
msggrp_ (defined in sc::CCR12) | sc::CCR12 | protected |
nao(double *atom_charges=0) | sc::Wavefunction | virtual |
natural_density() | sc::Wavefunction | virtual |
natural_density_ (defined in sc::Wavefunction) | sc::Wavefunction | protected |
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 |
natural_orbitals_ (defined in sc::Wavefunction) | sc::Wavefunction | protected |
ndiis_ (defined in sc::CCR12) | sc::CCR12 | protected |
nelectron() | sc::CCR12 | inlinevirtual |
nfzc_ (defined in sc::CCR12) | sc::CCR12 | protected |
nfzv_ (defined in sc::CCR12) | sc::CCR12 | 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 |
obsolete() | sc::CCR12 | virtual |
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, const RefSCMatrix &orbs) (defined in sc::Wavefunction) | sc::Wavefunction | |
orbital_density(const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0) (defined in sc::Wavefunction) | sc::Wavefunction | |
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::Wavefunction | static |
orthog_method() const | sc::Wavefunction | |
oso_dimension() | sc::Wavefunction | |
overlap() | sc::Wavefunction | virtual |
perturbative_ (defined in sc::CCR12) | sc::CCR12 | protected |
print(std::ostream &) const | sc::CCR12 | protectedvirtual |
print_correction(double, double, std::string) (defined in sc::CCR12) | sc::CCR12 | protected |
print_desired_accuracy(std::ostream &=ExEnv::out0()) const | sc::Function | |
print_iteration(int, double, double, double, double) (defined in sc::CCR12) | sc::CCR12 | protected |
print_iteration_footer() (defined in sc::CCR12) | sc::CCR12 | protected |
print_iteration_footer_short() (defined in sc::CCR12) | sc::CCR12 | protected |
print_iteration_header(std::string) (defined in sc::CCR12) | sc::CCR12 | protected |
print_iteration_header_short(std::string) (defined in sc::CCR12) | sc::CCR12 | protected |
print_iteration_short(int, double, double, double) (defined in sc::CCR12) | sc::CCR12 | 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_theory() (defined in sc::CCR12) | sc::CCR12 | protected |
print_timing(double, std::string) (defined in sc::CCR12) | sc::CCR12 | protected |
purge() | sc::MolecularEnergy | virtual |
r12eval() const (defined in sc::CCR12) | sc::CCR12 | inline |
r12eval_ (defined in sc::CCR12) | sc::CCR12 | protected |
r12world() const (defined in sc::CCR12) | sc::CCR12 | inline |
r12world_ (defined in sc::CCR12) | sc::CCR12 | protected |
ref() (defined in sc::CCR12) | sc::CCR12 | inline |
ref_to_ccr12_acc() (defined in sc::CCR12) | sc::CCR12 | inlineprotectedstatic |
RefCount() (defined in sc::RefCount) | sc::RefCount | inlineprotected |
RefCount(const RefCount &) (defined in sc::RefCount) | sc::RefCount | inlineprotected |
reference() | sc::RefCount | inline |
reference_ (defined in sc::CCR12) | sc::CCR12 | protected |
restore_state(StateIn &si) | sc::SavableState | static |
rhf_ (defined in sc::CCR12) | sc::CCR12 | protected |
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::Wavefunction | 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 |
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 acc) | sc::MolecularEnergy | virtual |
set_desired_hessian_accuracy(double acc) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | virtual |
set_desired_value_accuracy(double) | sc::Function | 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_molgrad(const Ref< MolecularGradient > &molgrad) | sc::MolecularEnergy | |
set_molhess(const Ref< MolecularHessian > &molhess) | sc::MolecularEnergy | |
set_orthog_method(const OverlapOrthog::OrthogMethod &) | sc::Wavefunction | virtual |
set_value(double) (defined in sc::Function) | sc::Function | protectedvirtual |
set_x(const RefSCVector &) | sc::MolecularEnergy | virtual |
so_dimension() | sc::Wavefunction | |
so_to_orthog_so() | sc::Wavefunction | |
so_to_orthog_so_inverse() | sc::Wavefunction | |
spin_polarized() | sc::Wavefunction | inline |
symmetry_changed() | sc::Wavefunction | virtual |
theory_ (defined in sc::CCR12) | sc::CCR12 | protected |
thrgrp_ (defined in sc::CCR12) | sc::CCR12 | protected |
throw_if_tolerance_exceeded() const | sc::Function | virtual |
throw_if_tolerance_exceeded_ (defined in sc::Function) | sc::Function | protected |
tilesize_forced_ (defined in sc::CCR12) | sc::CCR12 | protected |
timer_ (defined in sc::CCR12) | sc::CCR12 | protected |
total_charge() const | sc::Wavefunction | |
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::CCR12 | inlinevirtual |
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 | |
worksize_ (defined in sc::CCR12) | sc::CCR12 | protected |
writeorbitals() | sc::Wavefunction | |
x_ | sc::Function | protected |
x_to_molecule() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected |
~CCR12() (defined in sc::CCR12) | sc::CCR12 | |
~CCSD_R12() (defined in sc::CCSD_R12) | sc::CCSD_R12 | |
~Compute() (defined in sc::Compute) | sc::Compute | virtual |
~DescribedClass() (defined in sc::DescribedClass) | sc::DescribedClass | virtual |
~Function() (defined in sc::Function) | sc::Function | virtual |
~MolecularEnergy() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
~RefCount() (defined in sc::RefCount) | sc::RefCount | virtual |
~SavableState() (defined in sc::SavableState) | sc::SavableState | virtual |
~Wavefunction() (defined in sc::Wavefunction) | sc::Wavefunction | virtual |