MPQC  3.0.0-alpha
sc::PsiCCSD_PT2R12T Member List
This is the complete list of members for sc::PsiCCSD_PT2R12T, 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 [protected, virtual]
analytic_hessian_implemented() const sc::MolecularEnergy [protected, virtual]
ao_density()sc::Wavefunction [virtual]
ao_dimension()sc::Wavefunction
ao_map()sc::PsiWavefunction
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]
cabs_singles_energy() (defined in sc::PsiCC_PT2R12)sc::PsiCC_PT2R12
cartesian_ordering()sc::PsiWavefunction [static]
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
compare_T2(const RefSCMatrix &T2, const RefSCMatrix &T2_ref, SpinCase2 spin12, unsigned int no1, unsigned int no2, unsigned int nv1, unsigned int nv2, double zero=1e-8) const sc::PsiCC [protected]
completeness_order_for_energy_sc::PsiCC_PT2R12 [protected, static]
completeness_order_for_intermediates_sc::PsiCC_PT2R12 [protected, static]
Compute() (defined in sc::Compute)sc::Compute
compute()sc::PsiCCSD_PT2R12T [virtual]
compute_1rdm_ (defined in sc::PsiWavefunction)sc::PsiWavefunction [protected]
compute_ept2r12() (defined in sc::PsiCC_PT2R12)sc::PsiCC_PT2R12 [protected]
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() const sc::PsiWavefunction [protected]
debug_ (defined in sc::Wavefunction)sc::Wavefunction [protected]
default_maxiter (defined in sc::PsiCC)sc::PsiCC [protected, static]
density()sc::PsiCorrWavefunction [virtual]
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_ (defined in sc::PsiCC)sc::PsiCC [protected]
diis_nvector_ (defined in sc::PsiCC)sc::PsiCC [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
docc() (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
docc_act()sc::PsiCorrWavefunction
dpd_start()sc::PsiCC [protected]
dpd_stop()sc::PsiCC [protected]
electric_field() const sc::MolecularEnergy [inline]
energy()sc::MolecularEnergy [virtual]
exenv() const sc::PsiWavefunction [inline]
failure(const char *) (defined in sc::MolecularEnergy)sc::MolecularEnergy [protected]
frozen_docc() const sc::PsiCorrWavefunction
frozen_docc_ (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction [mutable, protected]
frozen_uocc() const sc::PsiCorrWavefunction
frozen_uocc_ (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction [mutable, 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_psi_input() const sc::PsiWavefunction [inline]
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]
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()sc::Identity [inline]
if_to_checkpoint() const sc::MolecularEnergy
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]
Lambda1(SpinCase1 spin1)sc::PsiCC [virtual]
Lambda2(SpinCase2 spin2)sc::PsiCC [virtual]
lindep_tol() const sc::Wavefunction
lock_ptr() const sc::RefCount
managed() const (defined in sc::RefCount)sc::RefCount [inline]
managed() const sc::RefCount [inline]
map_density_to_sb()sc::PsiCorrWavefunction [protected, virtual]
matrixkit() const sc::Function
matrixkit_sc::Function [protected]
max_orthog_res() (defined in sc::Wavefunction)sc::Wavefunction [protected]
maxiter_ (defined in sc::PsiCC)sc::PsiCC [protected]
memory_ (defined in sc::PsiWavefunction)sc::PsiWavefunction [protected]
memory_str_ (defined in sc::PsiWavefunction)sc::PsiWavefunction [protected]
min_orthog_res() (defined in sc::Wavefunction)sc::Wavefunction [protected]
mo_density(SpinCase1 spin)sc::PsiCorrWavefunction [virtual]
mo_density_ (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction [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
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]
nelectron()sc::PsiCorrWavefunction [virtual]
nfzc() const sc::PsiCorrWavefunction
nfzc_ (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction [protected]
nfzv() const sc::PsiCorrWavefunction
nfzv_ (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction [protected]
nirrep() const (defined in sc::PsiWavefunction)sc::PsiWavefunction [inline]
nirrep_ (defined in sc::PsiWavefunction)sc::PsiWavefunction [protected]
nreference() const sc::RefCount [inline]
nuclear_repulsion_energy()sc::PsiWavefunction [virtual]
nuclear_repulsion_energy_gradient(double *g)sc::Wavefunction
nuclear_repulsion_energy_gradient(double **g)sc::Wavefunction [virtual]
obsolete()sc::PsiCC_PT2R12 [virtual]
occ_act_sb(SpinCase1 spin)sc::PsiCC [protected]
onepdm(const SpinCase1 &spin)sc::PsiCorrWavefunction
onepdm() (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
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, 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]
orbs_sb(SpinCase1 spin)sc::PsiCorrWavefunction [virtual]
orthog_method() const sc::Wavefunction
oso_dimension()sc::Wavefunction
overlap()sc::Wavefunction [virtual]
prerequisite_ (defined in sc::PsiWavefunction)sc::PsiWavefunction [protected]
print(std::ostream &o=ExEnv::out0()) const sc::PsiCCSD_PT2R12T [virtual]
print_desired_accuracy(std::ostream &=ExEnv::out0()) const sc::Function
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_onepdm_mat(FILE *output, const RefSymmSCMatrix &opdm, double TOL) (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
print_onepdm_vec(FILE *output, const RefSCVector &opdm, double TOL) (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
print_twopdm_arr(FILE *output, double *tpdm, double TOL) (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
print_twopdm_mat(FILE *output, const RefSymmSCMatrix &tpdm, double TOL) (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
PsiCC(const Ref< KeyVal > &) (defined in sc::PsiCC)sc::PsiCC
PsiCC(StateIn &) (defined in sc::PsiCC)sc::PsiCC
PsiCC_PT2R12(const Ref< KeyVal > &)sc::PsiCC_PT2R12
PsiCC_PT2R12(StateIn &) (defined in sc::PsiCC_PT2R12)sc::PsiCC_PT2R12
PsiCCSD_PT2R12T(const Ref< KeyVal > &)sc::PsiCCSD_PT2R12T
PsiCCSD_PT2R12T(StateIn &) (defined in sc::PsiCCSD_PT2R12T)sc::PsiCCSD_PT2R12T
PsiCorrWavefunction(const Ref< KeyVal > &)sc::PsiCorrWavefunction
PsiCorrWavefunction(StateIn &) (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
PsiWavefunction(const Ref< KeyVal > &)sc::PsiWavefunction
PsiWavefunction(StateIn &) (defined in sc::PsiWavefunction)sc::PsiWavefunction
purge()sc::MolecularEnergy [virtual]
r12eval() const (defined in sc::PsiCC_PT2R12)sc::PsiCC_PT2R12 [inline]
r12world() const (defined in sc::PsiCC_PT2R12)sc::PsiCC_PT2R12 [inline]
read_occ(const Ref< KeyVal > &keyval, const char *name, size_t nirrep) (defined in sc::PsiWavefunction)sc::PsiWavefunction [protected]
ref()sc::DescribedClass [inline]
RefCount() (defined in sc::RefCount)sc::RefCount [inline, protected]
RefCount(const RefCount &) (defined in sc::RefCount)sc::RefCount [inline, protected]
reference() const (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
sc::PsiWavefunction::reference()sc::RefCount [inline]
reference_ (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction [protected]
reference_energy()sc::PsiCorrWavefunction [virtual]
replace_Lambda_with_T_sc::PsiCC_PT2R12 [protected, static]
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::PsiCCSD_PT2R12T [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 [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_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 acc)sc::PsiCorrWavefunction [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_lindep_tol(double)sc::Wavefunction
set_matrixkit(const Ref< SCMatrixKit > &)sc::Function [protected, virtual]
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 [protected, virtual]
set_x(const RefSCVector &)sc::MolecularEnergy [virtual]
shell_map()sc::PsiWavefunction
so_dimension()sc::Wavefunction
so_to_orthog_so()sc::Wavefunction
so_to_orthog_so_inverse()sc::Wavefunction
socc() (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
spin_polarized()sc::PsiCorrWavefunction [virtual]
symmetry_changed()sc::PsiCorrWavefunction [virtual]
T1(SpinCase1 spin, const std::string &L)sc::PsiCC [protected]
T1(SpinCase1 spin1)sc::PsiCC [virtual]
T2(SpinCase2 spin, const std::string &L)sc::PsiCC [protected]
T2(SpinCase2 spin2)sc::PsiCC [virtual]
T2_distarray4(SpinCase2 spin, const std::string &L)sc::PsiCC [protected]
T2_distarray4(SpinCase2 spin2)sc::PsiCC [virtual]
Tau2(SpinCase2 spin2)sc::PsiCC [virtual]
throw_if_tolerance_exceeded() const sc::Function [virtual]
throw_if_tolerance_exceeded_ (defined in sc::Function)sc::Function [protected]
transform_T1(const SparseMOIndexMap &occ_act_map, const SparseMOIndexMap &vir_act_map, const RefSCMatrix &T1, const Ref< SCMatrixKit > &kit=SCMatrixKit::default_matrixkit()) const sc::PsiCC [protected]
transform_T1(const RefSCMatrix &occ_act_tform, const RefSCMatrix &vir_act_tform, const RefSCMatrix &T1, const Ref< SCMatrixKit > &kit=SCMatrixKit::default_matrixkit()) const sc::PsiCC [protected]
transform_T2(const SparseMOIndexMap &occ1_act_map, const SparseMOIndexMap &occ2_act_map, const SparseMOIndexMap &vir1_act_map, const SparseMOIndexMap &vir2_act_map, const RefSCMatrix &T2, const Ref< SCMatrixKit > &kit=SCMatrixKit::default_matrixkit()) const sc::PsiCC [protected]
transform_T2(const RefSCMatrix &occ1_act_tform, const RefSCMatrix &occ2_act_tform, const RefSCMatrix &vir1_act_tform, const RefSCMatrix &vir2_act_tform, const RefSCMatrix &T2, const Ref< SCMatrixKit > &kit=SCMatrixKit::default_matrixkit()) const sc::PsiCC [protected]
twopdm()sc::PsiCorrWavefunction
twopdm_dirac()sc::PsiCorrWavefunction
twopdm_dirac(const SpinCase2 &pairspin) (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
twopdm_dirac_from_components() (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
unlock_ptr() const sc::RefCount
unmanage()sc::RefCount [inline]
uocc() (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
uocc_act() (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
use_locks(bool inVal)sc::RefCount
use_sparsemap_only_ (defined in sc::PsiCC)sc::PsiCC [protected, static]
valacc_to_refacc() const (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction [inline, protected]
value()sc::Function [virtual]
value_sc::Function [protected]
value_needed() const sc::Function
value_result() (defined in sc::Function)sc::Function [inline]
vir_act_sb(SpinCase1 spin)sc::PsiCC [protected]
Wavefunction(StateIn &) (defined in sc::Wavefunction)sc::Wavefunction
Wavefunction(const Ref< KeyVal > &)sc::Wavefunction
write_basic_input(int conv)sc::PsiCC_PT2R12 [protected, virtual]
write_input_frozen2restricted(int conv, bool fz2restr) (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction [protected]
writeorbitals()sc::Wavefunction
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
~PsiCC() (defined in sc::PsiCC)sc::PsiCC
~PsiCC_PT2R12() (defined in sc::PsiCC_PT2R12)sc::PsiCC_PT2R12
~PsiCCSD_PT2R12T() (defined in sc::PsiCCSD_PT2R12T)sc::PsiCCSD_PT2R12T
~PsiCorrWavefunction() (defined in sc::PsiCorrWavefunction)sc::PsiCorrWavefunction
~PsiWavefunction() (defined in sc::PsiWavefunction)sc::PsiWavefunction
~RefCount() (defined in sc::RefCount)sc::RefCount [virtual]
~SavableState() (defined in sc::SavableState)sc::SavableState [virtual]
~Wavefunction() (defined in sc::Wavefunction)sc::Wavefunction [virtual]

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