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MPQC Compound Members a | b | c | d | e | f | g | h | i | j | k | l | m | n | o | p | q | r | s | t | u | v | w | x | z | ~ Here is a list of all documented class members with links to the classes they belong to: - a - a() : sc::SphericalTransform, sc::SphericalTransformComponent, sc::RedundantCartesianSubIter, sc::RedundantCartesianIter, sc::CartesianIter access() : sc::SCMatrixSubblockIter accum() : sc::SCMatrixBlockIter accumulate() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector accumulate_element() : sc::SCVector accumulate_outer_product() : sc::SCMatrix accumulate_product() : sc::SCVector accumulate_row() : sc::SymmSCMatrix, sc::SCMatrix accumulate_scaled() : sc::SCExtrapData accumulate_subblock() : sc::SymmSCMatrix, sc::SCMatrix accumulate_symmetric_sum() : sc::SymmSCMatrix accumulate_transform() : sc::RefSymmSCMatrix activate() : sc::MemoryGrp, sc::MTMPIMemoryGrp actual_value_accuracy() : sc::Function add() : sc::SphericalTransform, sc::SetIntCoor, sc::SumIntCoor add_atom() : sc::Molecule add_center() : sc::DerivCenters add_func() : sc::SOTransformShell add_omitted() : sc::DerivCenters add_thread() : sc::ThreadGrp, sc::PthreadThreadGrp add_transform() : sc::SOTransform adjust_storage() : sc::Integral all_blocks() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector all_to_cartesian() : sc::IntMolecularCoor all_to_internal() : sc::IntMolecularCoor alpha_ao_density() : sc::Wavefunction alpha_density() : sc::Wavefunction, sc::UnrestrictedSCF, sc::HSOSSCF alpha_occupation() : sc::OneBodyWavefunction, sc::UnrestrictedSCF, sc::HSOSSCF alpha_vmat() : sc::DenIntegrator am() : sc::ShellRotation, sc::GaussianShell amchar() : sc::GaussianShell ao_density() : sc::Wavefunction ao_dimension() : sc::Wavefunction aofunc : sc::SOTransformFunction aoshell : sc::SOTransform, sc::SOTransformShell argc() : sc::ExEnv argv() : sc::ExEnv assign() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector assign_pointer() : sc::Ref< T > assign_row() : sc::SymmSCMatrix, sc::SCMatrix assign_subblock() : sc::SymmSCMatrix, sc::SCMatrix assign_val() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector atom() : sc::DerivCenters atom_at_position() : sc::Molecule atom_label_to_index() : sc::Molecule atom_to_unique() : sc::Molecule atom_to_unique_offset() : sc::Molecule atomic_radius_scale() : sc::AtomInfo atominfo() : sc::Molecule axis() : sc::RedundantCartesianSubIter, sc::RedundantCartesianIter - b - b() : sc::SphericalTransform, sc::SphericalTransformComponent, sc::RedundantCartesianSubIter, sc::RedundantCartesianIter, sc::CartesianIter basic_probe() : sc::ShmMessageGrp, sc::intMessageGrp basic_recv() : sc::ShmMessageGrp, sc::intMessageGrp basic_send() : sc::ShmMessageGrp, sc::intMessageGrp basis() : sc::Wavefunction, sc::TwoBodyDerivInt, sc::TwoBodyInt, sc::OneBodyDerivInt, sc::OneBodyInt basis_matrixkit() : sc::Wavefunction basisdim() : sc::GaussianBasisSet bcast() : sc::BcastState, sc::MessageGrp BcastState() : sc::BcastState BcastStateInBin() : sc::BcastStateInBin BcastStateRecv() : sc::BcastStateRecv BcastStateSend() : sc::BcastStateSend begin() : sc::SCMatrixSubblockIter beta_ao_density() : sc::Wavefunction beta_density() : sc::Wavefunction, sc::UnrestrictedSCF, sc::HSOSSCF beta_occupation() : sc::OneBodyWavefunction, sc::UnrestrictedSCF, sc::HSOSSCF beta_vmat() : sc::DenIntegrator bfn() : sc::RedundantCartesianSubIter, sc::RedundantCartesianIter, sc::CartesianIter block() : sc::SCMatrixSubblockIter blocks() : sc::SCDimension bmat() : sc::SimpleCo, sc::SetIntCoor, sc::SumIntCoor, sc::IntCoor booleanvalue() : sc::KeyVal bragg_radius_scale() : sc::AtomInfo buffer() : sc::TwoBodyDerivInt, sc::TwoBodyInt, sc::OneBodyDerivInt, sc::OneBodyInt - c - c() : sc::SphericalTransform, sc::SphericalTransformComponent, sc::RedundantCartesianSubIter, sc::RedundantCartesianIter, sc::CartesianIter c2_x() : sc::SymRep, sc::SymmetryOperation c2_y() : sc::SymRep, sc::SymmetryOperation calc_force_con() : sc::SimpleCo calc_intco() : sc::SimpleCo cartesian_hessian() : sc::FinDispMolecularHessian CartesianIter() : sc::CartesianIter cartindex() : sc::SphericalTransform, sc::SphericalTransformComponent CartMolecularCoor() : sc::CartMolecularCoor cat_files() : sc::ParsedKeyVal catchup() : sc::MemoryGrp center() : sc::DerivCenters center_of_mass() : sc::Molecule change_coordinates() : sc::Function, sc::MolecularEnergy, sc::SymmMolecularCoor, sc::MolecularCoor char_table() : sc::PointGroup character() : sc::IrreducibleRepresentation CharacterTable() : sc::CharacterTable charge() : sc::Wavefunction, sc::Molecule charges() : sc::Molecule charvalue() : sc::KeyVal check_pointer() : sc::Ref< T > checkpoint() : sc::FinDispMolecularHessian class_desc() : sc::DescribedClass, sc::ClassDesc class_name() : sc::DescribedClass class_version() : sc::DescribedClass classdesc_to_index() : sc::MessageGrp cleanup_molecule() : sc::Molecule clear() : sc::Ref< T >, sc::DerivCenters, sc::SetIntCoor clone() : sc::ProcThreadGrp, sc::ThreadGrp, sc::PthreadThreadGrp, sc::ShmMessageGrp, sc::MPIMessageGrp, sc::ProcMessageGrp, sc::MessageGrp, sc::RefDiagSCMatrix, sc::RefSymmSCMatrix, sc::RefSCMatrix, sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector close() : sc::StateInFile, sc::StateOutFile, sc::StateOutBin CLSCF() : sc::CLSCF coef : sc::SphericalTransform, sc::SphericalTransformComponent, sc::SOTransformFunction coefficient_norm() : sc::GaussianShell coefficient_unnorm() : sc::GaussianShell commgrp : sc::MPIMessageGrp compare() : sc::Ref< T > complex() : sc::CharacterTable, sc::IrreducibleRepresentation compute() : sc::Compute, sc::Volume, sc::Shape, sc::SCF, sc::PsiWavefunction, sc::MBPT2 compute_frequencies() : sc::MolecularFrequencies compute_hessian_from_gradients() : sc::FinDispMolecularHessian compute_shell() : sc::TwoBodyDerivIntV3, sc::TwoBodyIntV3, sc::OneBodyIntV3, sc::TwoBodyDerivInt, sc::TwoBodyInt, sc::OneBodyInt converged() : sc::Convergence Convergence() : sc::Convergence convert() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector coor() : sc::SetIntCoor copy() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector, sc::SCExtrapData copy_references() : sc::StateOut core_hamiltonian() : sc::Wavefunction CorrelationTable() : sc::CorrelationTable count() : sc::KeyVal create() : sc::ClassDesc create_described_class() : sc::ClassDesc ctype() : sc::SumIntCoor, sc::IntCoor - d - dat() : sc::SCMatrixDiagBlock, sc::SCMatrixLTriBlock, sc::SCMatrixRectBlock, sc::SCVectorSimpleBlock, sc::SCMatrixBlock deactivate() : sc::MemoryGrp, sc::MTMPIMemoryGrp debug() : sc::Debugger Debugger() : sc::Debugger deepcopy() : sc::SCMatrixDiagBlock, sc::SCMatrixLTriBlock, sc::SCMatrixRectBlock, sc::SCVectorSimpleBlock, sc::SCMatrixBlock default_cmd() : sc::Debugger default_debugger() : sc::Debugger default_matrixkit() : sc::SCMatrixKit degen() : sc::CorrelationTable degeneracy() : sc::IrreducibleRepresentation DenIntegrator() : sc::DenIntegrator density() : sc::Wavefunction, sc::UnrestrictedSCF, sc::HSOSSCF, sc::CLSCF, sc::PsiWavefunction, sc::MBPT2 dereference() : sc::RefCount DerivCenters() : sc::DerivCenters describedclassvalue() : sc::KeyVal desired_value_accuracy() : sc::Function determ() : sc::RefDiagSCMatrix, sc::RefSymmSCMatrix, sc::RefSCMatrix determ_this() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix DFPUpdate() : sc::DFPUpdate diagonalize() : sc::RefSymmSCMatrix, sc::SymmSCMatrix DIIS() : sc::DIIS dim() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCVector, sc::ShellRotation, sc::CartMolecularCoor, sc::IntMolecularCoor, sc::MolecularCoor dim_ : sc::Function dim_natom3() : sc::MolecularCoor dimension() : sc::Function dipole() : sc::IntegralV3, sc::Integral dir_getobject() : sc::StateIn do_change_coordinates() : sc::Function do_value() : sc::Function done() : sc::BeckeIntegrationWeight, sc::IntegrationWeight, sc::DenIntegrator doublevalue() : sc::KeyVal - e - E() : sc::SymRep, sc::SymmetryOperation EFCOpt() : sc::EFCOpt efield_dot_vector() : sc::IntegralV3, sc::Integral eigenvalues() : sc::OneBodyWavefunction, sc::UnrestrictedSCF, sc::SCF eigenvectors() : sc::OneBodyWavefunction, sc::UnrestrictedSCF eigvals() : sc::RefSymmSCMatrix eigvecs() : sc::RefSymmSCMatrix electron_repulsion() : sc::IntegralV3, sc::Integral electron_repulsion_deriv() : sc::IntegralV3, sc::Integral element_op() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector energy() : sc::MolecularEnergy equiv() : sc::PointGroup, sc::SCDimension, sc::SCBlockInfo, sc::Integral, sc::GaussianShell, sc::GaussianBasisSet equivalent() : sc::SimpleCo, sc::Molecule, sc::SumIntCoor, sc::IntCoor err0() : sc::ExEnv errn() : sc::ExEnv error() : sc::KeyVal, sc::CorrelationTable, sc::SCExtrapError errormsg() : sc::KeyVal exists() : sc::KeyVal exponent() : sc::GaussianShell extent() : sc::GaussianShell - f - fd_bmat() : sc::SetIntCoor fence() : sc::SCBlockInfo floatvalue() : sc::KeyVal flush() : sc::StateOut, sc::StateOutFile, sc::BcastState, sc::BcastStateSend, sc::StateSend, sc::MsgStateSend force_constant() : sc::SimpleCo, sc::SumIntCoor, sc::IntCoor forget_references() : sc::StateOut, sc::BcastState form_coordinates() : sc::RedundMolecularCoor, sc::SymmMolecularCoor, sc::IntMolecularCoor format_code() : sc::TranslateDataByteSwap, sc::TranslateData formula() : sc::MolecularFormula freq() : sc::MolecularFrequencies from() : sc::Units from_atomic_units() : sc::Units func : sc::SOTransformShell function() : sc::Optimize, sc::SOBasis Function() : sc::Function function_offset_for_irrep() : sc::SOBasis function_offset_within_shell() : sc::SOBasis function_to_shell() : sc::GaussianBasisSet function_within_irrep() : sc::SOBasis - g - gamma() : sc::CharacterTable, sc::CorrelationTable GaussianBasisSet() : sc::GaussianBasisSet GaussianShell() : sc::GaussianShell gen_invert_this() : sc::DiagSCMatrix generate() : sc::IntCoorGen get() : sc::TranslateDataIn, sc::StateIn, sc::StateInText, sc::MsgStateRecv, sc::SCMatrixBlockIter get_array_char() : sc::StateIn, sc::StateInText get_cartesian_gradient() : sc::MolecularEnergy get_cartesian_hessian() : sc::MolecularEnergy get_cartesian_x() : sc::MolecularEnergy get_cwd() : sc::PsiExEnv get_default_memorygrp() : sc::MemoryGrp get_default_messagegrp() : sc::MessageGrp get_element() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector get_fileprefix() : sc::PsiExEnv get_grad() : sc::Convergence get_header() : sc::StateIn get_nscratch() : sc::PsiExEnv get_psi_exenv() : sc::PsiWavefunction get_psi_file11() : sc::PsiExEnv get_psi_input() : sc::PsiWavefunction, sc::PsiExEnv get_row() : sc::SymmSCMatrix, sc::SCMatrix get_scratch() : sc::PsiExEnv get_subblock() : sc::SymmSCMatrix, sc::SCMatrix get_task() : sc::DistShellPair get_x_reference() : sc::Function getobject() : sc::StateIn, sc::StateInText getstring() : sc::StateIn, sc::StateInText gi() : sc::RefDiagSCMatrix, sc::RefSymmSCMatrix, sc::RefSCMatrix got_signal() : sc::Debugger grad_shell_values() : sc::GaussianBasisSet grad_values() : sc::GaussianShell, sc::GaussianBasisSet gradient_ : sc::Function group() : sc::CorrelationTable grplock : sc::MPIMessageGrp guess_hessian() : sc::Function, sc::MolecularEnergy, sc::CartMolecularCoor, sc::RedundMolecularCoor, sc::SymmMolecularCoor, sc::MolecularCoor, sc::SetIntCoor - h - handle() : sc::Debugger handle_defaults() : sc::Debugger has_collect() : sc::SCElementOp has_inversion() : sc::Molecule has_omitted_center() : sc::DerivCenters has_pure() : sc::GaussianShell has_side_effects() : sc::SCElementOp have_unseen() : sc::ParsedKeyVal, sc::KeyVal haveobject() : sc::StateIn hcore() : sc::IntegralV3, sc::Integral hcore_deriv() : sc::IntegralV3, sc::Integral hcore_guess() : sc::OneBodyWavefunction hessian() : sc::MolecularEnergy hessian_ : sc::Function hessian_shell_values() : sc::GaussianBasisSet hessian_values() : sc::GaussianShell, sc::GaussianBasisSet highest_point_group() : sc::Molecule hostname() : sc::ExEnv HSOSSCF() : sc::HSOSSCF - i - i() : sc::SymRep, sc::SymmetryOperation, sc::RefDiagSCMatrix, sc::RefSymmSCMatrix, sc::RefSCMatrix, sc::SCMatrixBlockIter Identifier() : sc::Identifier identifier() : sc::Identity init() : sc::ExEnv, sc::MPIMessageGrp, sc::IrreducibleRepresentation, sc::QNewtonOpt, sc::Optimize, sc::EFCOpt, sc::DistShellPair, sc::BeckeIntegrationWeight, sc::IntegrationWeight, sc::DenIntegrator, sc::ISphericalTransform, sc::SphericalTransform, sc::SphericalTransformComponent, sc::ShellRotation, sc::CartMolecularCoor, sc::SymmMolecularCoor, sc::IntMolecularCoor init_pure() : sc::ShellRotation initial_memorygrp() : sc::MemoryGrp initial_messagegrp() : sc::MessageGrp initialize() : sc::MessageGrp initialize_table() : sc::CorrelationTable initialized() : sc::ExEnv IntCoor() : sc::IntCoor IntCoorGen() : sc::IntCoorGen Integral() : sc::Integral integral() : sc::Wavefunction, sc::TwoBodyInt integrate() : sc::RadialAngularIntegrator, sc::DenIntegrator IntMolecularCoor() : sc::IntMolecularCoor intvalue() : sc::KeyVal inverse() : sc::CharacterTable inverse_hessian() : sc::CartMolecularCoor, sc::RedundMolecularCoor, sc::SymmMolecularCoor, sc::MolecularCoor invert_this() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix ip() : sc::AtomInfo IrreducibleRepresentation() : sc::IrreducibleRepresentation irrep : sc::SOBasis, sc::SOTransformFunction is_axis() : sc::Molecule is_cartesian() : sc::GaussianShell is_linear() : sc::Molecule is_linear_planar() : sc::Molecule is_planar() : sc::Molecule is_plane() : sc::Molecule is_pure() : sc::GaussianShell - j - j() : sc::SCMatrixBlockIter - k - key_booleanvalue() : sc::KeyVal key_charvalue() : sc::KeyVal key_count() : sc::KeyVal key_describedclassvalue() : sc::KeyVal key_doublevalue() : sc::KeyVal key_exists() : sc::KeyVal key_floatvalue() : sc::KeyVal key_intvalue() : sc::KeyVal key_pcharvalue() : sc::KeyVal key_restore_state() : sc::SavableState key_sizevalue() : sc::KeyVal key_value() : sc::KeyVal kinetic() : sc::IntegralV3, sc::Integral kinetic_deriv() : sc::IntegralV3, sc::Integral kit() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector - l - l() : sc::SphericalTransform, sc::RedundantCartesianSubIter, sc::RedundantCartesianIter, sc::CartesianIter label() : sc::Molecule, sc::IntCoor length() : sc::MemoryGrpBuf< data_t > lindep_tol() : sc::Wavefunction list_all_classes() : sc::ClassDesc list_objects() : sc::StateIn load_class() : sc::ClassDesc local_blocks() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector localdata() : sc::ShmMemoryGrp, sc::ProcMemoryGrp, sc::MemoryGrp, sc::ActiveMsgMemoryGrp localoffset() : sc::MemoryGrp localsize() : sc::MemoryGrp lock() : sc::ThreadLock lock_ptr() : sc::RefCount log2_shell_bound() : sc::TwoBodyDerivIntV3, sc::TwoBodyIntV3, sc::TwoBodyDerivInt, sc::TwoBodyInt - m - managed() : sc::RefCount mass() : sc::AtomInfo matrix() : sc::ReplSCMatrixKit, sc::LocalSCMatrixKit, sc::DistSCMatrixKit, sc::SCMatrixKit matrixkit() : sc::Function, sc::GaussianBasisSet matrixkit_ : sc::Function max() : sc::MessageGrp max_am() : sc::GaussianShell max_am_for_contraction() : sc::GaussianBasisSet max_angular_momentum() : sc::GaussianShell, sc::GaussianBasisSet max_cartesian() : sc::GaussianShell, sc::GaussianBasisSet max_ncartesian_in_shell() : sc::GaussianBasisSet max_ncontraction() : sc::GaussianBasisSet max_nfunction_in_shell() : sc::SOBasis, sc::GaussianBasisSet max_z() : sc::Molecule maxabs() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector maxprob_radius_scale() : sc::AtomInfo MBPT2() : sc::MBPT2 me() : sc::MessageGrp, sc::MemoryGrp memory() : sc::ExEnv MemoryGrpBuf() : sc::MemoryGrpBuf< data_t > messagegrp() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector, sc::Integral min() : sc::MessageGrp min_am() : sc::GaussianShell min_angular_momentum() : sc::GaussianShell mo_to_orthog_so() : sc::OneBodyWavefunction mo_to_so() : sc::OneBodyWavefunction MolecularCoor() : sc::MolecularCoor MolecularEnergy() : sc::MolecularEnergy MolecularFormula() : sc::MolecularFormula MolecularFrequencies() : sc::MolecularFrequencies molecule() : sc::GaussianBasisSet, sc::MolecularFrequencies, sc::MolecularCoor Molecule() : sc::Molecule monobound() : sc::GaussianShell MPIMessageGrp() : sc::MPIMessageGrp mPW91XFunctional() : sc::mPW91XFunctional MsgStateBufRecv() : sc::MsgStateBufRecv MsgStateRecv() : sc::MsgStateRecv MTMPIMemoryGrp() : sc::MTMPIMemoryGrp - n - n() : sc::MessageGrp, sc::MemoryGrp, sc::CorrelationTable, sc::SCDimension, sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCVector, sc::SphericalTransform, sc::DerivCenters, sc::CartesianIter, sc::SetIntCoor, sc::SumIntCoor n_core_electrons() : sc::Molecule name() : sc::ClassDesc, sc::SCDimension, sc::GaussianBasisSet, sc::AtomInfo name_to_class_desc() : sc::ClassDesc nao() : sc::Wavefunction naofunction() : sc::SOBasis naoshell : sc::SOTransform natom() : sc::Molecule natoms() : sc::SimpleCo natomtypes() : sc::MolecularFormula natural_density() : sc::Wavefunction natural_orbitals() : sc::Wavefunction nbasis() : sc::TwoBodyDerivInt, sc::TwoBodyInt, sc::OneBodyDerivInt, sc::OneBodyInt, sc::GaussianBasisSet nbasis_on_center() : sc::GaussianBasisSet nblock() : sc::SCBlockInfo ncartesian() : sc::GaussianShell ncartesian_with_aminc() : sc::GaussianShell ncenter() : sc::GaussianBasisSet ncol() : sc::SCMatrix nconstrained() : sc::IntMolecularCoor, sc::MolecularCoor ncontraction() : sc::GaussianShell nelectron() : sc::Wavefunction, sc::OneBodyWavefunction, sc::PsiWavefunction, sc::MBPT2 nelem() : sc::SCBlockInfo nequivalent() : sc::Molecule new_cartesian_iter() : sc::IntegralV3, sc::Integral new_components() : sc::SphericalTransform new_coords() : sc::IntMolecularCoor new_lock() : sc::ProcThreadGrp, sc::ThreadGrp, sc::PumaThreadGrp, sc::PthreadThreadGrp new_redundant_cartesian_iter() : sc::IntegralV3, sc::Integral new_redundant_cartesian_sub_iter() : sc::IntegralV3, sc::Integral new_spherical_transform_iter() : sc::IntegralV3, sc::Integral next() : sc::SCMatrixSubblockIter, sc::RedundantCartesianSubIter, sc::RedundantCartesianIter, sc::CartesianIter next_buffer() : sc::BcastStateInBin, sc::BcastStateRecv, sc::StateRecv, sc::MsgStateBufRecv nextobject() : sc::StateIn nfreq() : sc::MolecularFrequencies nfunc : sc::SOTransformShell nfunction() : sc::SOBasis, sc::GaussianShell nfunction_in_irrep() : sc::SOBasis ngamma() : sc::CorrelationTable nirrep() : sc::CharacterTable, sc::SOBasis, sc::MolecularFrequencies nmpi_grps : sc::MPIMessageGrp node_to_node() : sc::StateOut, sc::StateIn nonnull() : sc::Ref< T > normal_coordinates() : sc::MolecularFrequencies normalize() : sc::SCVector, sc::SumIntCoor nprimitive() : sc::GaussianShell, sc::GaussianBasisSet nproc() : sc::ExEnv nproj() : sc::IrreducibleRepresentation nreference() : sc::RefCount nrot() : sc::IrreducibleRepresentation nrow() : sc::SCMatrix nshell() : sc::TwoBodyDerivInt, sc::TwoBodyInt, sc::SOBasis, sc::OneBodyDerivInt, sc::OneBodyInt, sc::GaussianBasisSet nshell_on_center() : sc::GaussianBasisSet nthread() : sc::ThreadGrp ntrans() : sc::IrreducibleRepresentation nuclear() : sc::IntegralV3, sc::Integral nuclear_charge() : sc::Molecule nuclear_charge_efield() : sc::Molecule nuclear_deriv() : sc::IntegralV3, sc::Integral nuclear_efield() : sc::Molecule nuclear_repulsion_1der() : sc::Molecule nuclear_repulsion_energy() : sc::Molecule null() : sc::Ref< T > nunique() : sc::Molecule nZ() : sc::MolecularFormula - o - object() : sc::SavableStateProxy obsolete() : sc::Compute, sc::Wavefunction, sc::SCF, sc::MBPT2 obtain_readonly() : sc::ShmMemoryGrp, sc::ProcMemoryGrp, sc::MemoryGrp, sc::ActiveMsgMemoryGrp obtain_readwrite() : sc::ShmMemoryGrp, sc::ProcMemoryGrp, sc::MemoryGrp, sc::ActiveMsgMemoryGrp obtain_writeonly() : sc::ShmMemoryGrp, sc::ProcMemoryGrp, sc::MemoryGrp, sc::ActiveMsgMemoryGrp occupation() : sc::OneBodyWavefunction, sc::UnrestrictedSCF, sc::HSOSSCF, sc::CLSCF offset() : sc::MemoryGrp omitted_atom() : sc::DerivCenters omitted_center() : sc::DerivCenters OneBodyWavefunction() : sc::OneBodyWavefunction open() : sc::StateInFile, sc::StateOutFile, sc::StateInBin, sc::StateOutBin operate() : sc::SymRep, sc::SymmetryOperation, sc::ShellRotation operator *() : sc::Ref< T >, sc::RefDiagSCMatrix, sc::RefSymmSCMatrix, sc::RefSCMatrix, sc::RefSCVector operator int() : sc::RefSCDimension, sc::SCMatrixBlockIter, sc::RedundantCartesianSubIter, sc::RedundantCartesianIter, sc::CartesianIter operator SymmetryOperation() : sc::SymRep operator!=() : sc::Identifier operator()() : sc::SymRep, sc::SymmetryOperation, sc::RefDiagSCMatrix, sc::RefSymmSCMatrix, sc::RefSCMatrix, sc::RefSCVector, sc::ShellRotation, sc::GaussianBasisSet operator+() : sc::RefDiagSCMatrix, sc::RefSymmSCMatrix, sc::RefSCMatrix, sc::RefSCVector operator++() : sc::SCMatrixBlockIter operator-() : sc::RefSCMatrix, sc::RefSCVector operator->() : sc::Ref< T > operator<() : sc::Identifier operator<<() : sc::Ref< T > operator<=() : sc::Identifier operator=() : sc::Ref< T >, sc::Identifier, sc::RefDiagSCMatrix, sc::RefSymmSCMatrix, sc::RefSCMatrix, sc::RefSCVector, sc::RefSCDimension, sc::ShellRotation operator==() : sc::Ref< T >, sc::Identifier operator>() : sc::Identifier operator>=() : sc::Identifier operator[]() : sc::SymRep, sc::SymmetryOperation, sc::RefSCVector, sc::ShellRotation, sc::GaussianBasisSet, sc::SimpleCo Optimize() : sc::Optimize optimize() : sc::Optimize order() : sc::CharacterTable, sc::IrreducibleRepresentation origin() : sc::PointGroup orthog_method() : sc::Wavefunction orthog_so_to_mo() : sc::OneBodyWavefunction OrthogMethod : sc::Wavefunction oso_dimension() : sc::Wavefunction oso_eigenvectors() : sc::OneBodyWavefunction, sc::SCF out0() : sc::ExEnv outer_product() : sc::RefSCVector outn() : sc::ExEnv overlap() : sc::Wavefunction, sc::IntegralV3, sc::Integral overlap_deriv() : sc::IntegralV3, sc::Integral override() : sc::StateIn - p - p() : sc::IrreducibleRepresentation parentpointer() : sc::Ref< T >, sc::RefBase parse_string() : sc::ParsedKeyVal ParsedKeyVal() : sc::ParsedKeyVal pcharvalue() : sc::KeyVal petite_list() : sc::Integral point_charge() : sc::IntegralV3, sc::Integral point_group() : sc::Molecule pointer() : sc::Ref< T > PointGroup() : sc::PointGroup pop() : sc::SetIntCoor preferred_value() : sc::SumIntCoor, sc::IntCoor principal_moments_of_inertia() : sc::Molecule print() : sc::ShmMemoryGrp, sc::MemoryGrp, sc::ActiveMsgMemoryGrp, sc::DescribedClass, sc::PointGroup, sc::CharacterTable, sc::IrreducibleRepresentation, sc::SymRep, sc::SymmetryOperation, sc::SCDimension, sc::SCBlockInfo, sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector, sc::Function, sc::Wavefunction, sc::OneBodyWavefunction, sc::UnrestrictedSCF, sc::SCF, sc::HSOSSCF, sc::HSOSHF, sc::CLSCF, sc::CLHF, sc::PsiWavefunction, sc::PsiExEnv, sc::MBPT2, sc::RadialAngularIntegrator, sc::GaussLegendreAngularIntegrator, sc::LebedevLaikovIntegrator, sc::EulerMaclaurinRadialIntegrator, sc::XalphaFunctional, sc::StdDenFunctional, sc::SumDenFunctional, sc::ShellRotation, sc::GaussianShell, sc::GaussianBasisSet, sc::Molecule, sc::MolecularEnergy, sc::CartMolecularCoor, sc::SymmMolecularCoor, sc::IntMolecularCoor, sc::MolecularCoor, sc::IntCoorGen, sc::IntCoor print_brief() : sc::GaussianBasisSet print_details() : sc::SimpleCo, sc::SetIntCoor, sc::SumIntCoor print_natom_3() : sc::MolecularEnergy print_unseen() : sc::ParsedKeyVal, sc::KeyVal probet() : sc::MPIMessageGrp, sc::intMessageGrp, sc::ProcMessageGrp, sc::MessageGrp process() : sc::SCElementOp process_base() : sc::SCElementOp process_spec_rect() : sc::SCElementOp program_name() : sc::ExEnv projected_eigenvectors() : sc::OneBodyWavefunction PsiWavefunction() : sc::PsiWavefunction pureindex() : sc::SphericalTransform, sc::SphericalTransformComponent put() : sc::TranslateDataOut, sc::StateOut, sc::StateOutText, sc::MsgStateSend put_array_char() : sc::StateOut, sc::StateOutText put_header() : sc::StateOut putobject() : sc::StateOut, sc::StateOutText putstring() : sc::StateOut, sc::StateOutText - q - QNewtonOpt() : sc::QNewtonOpt - r - r() : sc::GaussianBasisSet randomize() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector raw_collect() : sc::MessageGrp read() : sc::ParsedKeyVal read_keyval() : sc::IntMolecularCoor readonly() : sc::MemoryGrpBuf< data_t > readwrite() : sc::MemoryGrpBuf< data_t > ready() : sc::SCMatrixSubblockIter recv() : sc::MessageGrp recvt() : sc::MessageGrp reduce() : sc::MPIMessageGrp, sc::MessageGrp redundant() : sc::TwoBodyInt RedundantCartesianIter() : sc::RedundantCartesianIter RedundantCartesianSubIter() : sc::RedundantCartesianSubIter RedundMolecularCoor() : sc::RedundMolecularCoor Ref() : sc::Ref< T > ref_info() : sc::Ref< T >, sc::RefBase RefDiagSCMatrix() : sc::RefDiagSCMatrix reference() : sc::RefCount RefSCDimension() : sc::RefSCDimension RefSCMatrix() : sc::RefSCMatrix RefSCVector() : sc::RefSCVector RefSymmSCMatrix() : sc::RefSymmSCMatrix reftype() : sc::PsiUHF, sc::PsiHSOSHF, sc::PsiCLHF, sc::PsiSCF reinitialize() : sc::OneBodyInt relative_overlap() : sc::GaussianShell release() : sc::MemoryGrpBuf< data_t > release_readonly() : sc::ShmMemoryGrp, sc::ProcMemoryGrp, sc::MemoryGrp, sc::ActiveMsgMemoryGrp release_readwrite() : sc::ShmMemoryGrp, sc::ProcMemoryGrp, sc::MemoryGrp, sc::ActiveMsgMemoryGrp release_writeonly() : sc::ShmMemoryGrp, sc::ProcMemoryGrp, sc::MemoryGrp, sc::ActiveMsgMemoryGrp require_nonnull() : sc::RefBase reset() : sc::SCMatrixBlockIter, sc::Convergence restore_matrix() : sc::SCMatrixKit restore_state() : sc::SavableState rgb() : sc::AtomInfo rotation() : sc::SymRep, sc::SymmetryOperation rowdim() : sc::SCMatrix run() : sc::Thread run_psi() : sc::PsiExEnv run_psi_module() : sc::PsiExEnv - s - SavableState() : sc::SavableState SavableStateProxy() : sc::SavableStateProxy save() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector save_data_state() : sc::SavableState, sc::Units, sc::Debugger, sc::PointGroup, sc::SCDimension, sc::SCBlockInfo, sc::SCMatrixDiagSubBlock, sc::SCMatrixDiagBlock, sc::SCMatrixLTriSubBlock, sc::SCMatrixLTriBlock, sc::SCMatrixRectSubBlock, sc::SCMatrixRectBlock, sc::SCVectorSimpleSubBlock, sc::SCVectorSimpleBlock, sc::SCMatrixBlock, sc::PowellUpdate, sc::BFGSUpdate, sc::DFPUpdate, sc::HessianUpdate, sc::SelfConsistentExtrapolation, sc::SCExtrapError, sc::SCExtrapData, sc::QNewtonOpt, sc::LineOpt, sc::Optimize, sc::Function, sc::EFCOpt, sc::DIIS, sc::Convergence, sc::Wavefunction, sc::OneBodyWavefunction, sc::UnrestrictedSCF, sc::SCF, sc::HSOSSCF, sc::HSOSHF, sc::CLSCF, sc::CLHF, sc::PsiCCSD_T, sc::PsiCCSD, sc::PsiSCF, sc::PsiWavefunction, sc::MBPT2, sc::IntegralV3, sc::RadialAngularIntegrator, sc::GaussLegendreAngularIntegrator, sc::LebedevLaikovIntegrator, sc::EulerMaclaurinRadialIntegrator, sc::AngularIntegrator, sc::RadialIntegrator, sc::BeckeIntegrationWeight, sc::IntegrationWeight, sc::DenIntegrator, sc::G96XFunctional, sc::mPW91XFunctional, sc::PW91XFunctional, sc::PBEXFunctional, sc::PW86XFunctional, sc::LYPCFunctional, sc::Becke88XFunctional, sc::XalphaFunctional, sc::PZ81LCFunctional, sc::PW92LCFunctional, sc::VWN5LCFunctional, sc::VWN4LCFunctional, sc::VWN3LCFunctional, sc::VWN2LCFunctional, sc::VWN1LCFunctional, sc::VWNLCFunctional, sc::SlaterXFunctional, sc::P86CFunctional, sc::PW91CFunctional, sc::PBECFunctional, sc::LSDACFunctional, sc::StdDenFunctional, sc::SumDenFunctional, sc::NElFunctional, sc::DenFunctional, sc::Integral, sc::GaussianShell, sc::GaussianBasisSet, sc::SimpleCo, sc::MolecularFrequencies, sc::Molecule, sc::FinDispMolecularHessian, sc::MolecularEnergy, sc::CartMolecularCoor, sc::RedundMolecularCoor, sc::SymmMolecularCoor, sc::IntMolecularCoor, sc::MolecularCoor, sc::IntCoorGen, sc::SetIntCoor, sc::SumIntCoor, sc::IntCoor, sc::AtomInfo save_object_state() : sc::SavableState save_state() : sc::SavableState save_vbase_state() : sc::SavableState scalar_product() : sc::SymmSCMatrix, sc::SCVector, sc::SCExtrapError scale() : sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::SCVector scale_diagonal() : sc::SymmSCMatrix, sc::SCMatrix SCBlockInfo() : sc::SCBlockInfo SCDimension() : sc::SCDimension SCExtrapData() : sc::SCExtrapData SCExtrapError() : sc::SCExtrapError SCF() : sc::SCF schmidt_orthog() : sc::SCMatrix schmidt_orthog_tol() : sc::SCMatrix SCMatrixSubblockIter() : sc::SCMatrixSubblockIter seek() : sc::StateOut, sc::StateIn, sc::StateInBin, sc::StateOutBin, sc::BcastStateInBin seekable() : sc::StateOut, sc::StateIn, sc::StateInBin, sc::StateOutBin, sc::BcastStateInBin SelfConsistentExtrapolation() : sc::SelfConsistentExtrapolation send() : sc::MessageGrp sendt() : sc::MessageGrp set() : sc::SCMatrixBlockIter set_accuracy() : sc::DenIntegrator set_basis() : sc::IntegralV3, sc::Integral set_buffer_size() : sc::BcastState, sc::MsgStateBufRecv, sc::MsgStateSend set_checkpoint() : sc::Optimize, sc::FinDispMolecularHessian set_cmd() : sc::Debugger set_compute_potential_integrals() : sc::DenIntegrator set_debug() : sc::DistShellPair set_debug_on_signal() : sc::Debugger set_default_debugger() : sc::Debugger set_default_memorygrp() : sc::MemoryGrp set_default_messagegrp() : sc::MessageGrp set_desired_value_accuracy() : sc::Function set_dim() : sc::SymRep set_dynamic() : sc::DistShellPair set_element() : sc::SCVector set_energy() : sc::MolecularEnergy set_exec() : sc::Debugger set_exit_on_signal() : sc::Debugger set_function() : sc::Optimize set_gradient() : sc::MolecularEnergy set_integral_storage() : sc::TwoBodyIntV3, sc::TwoBodyInt set_localsize() : sc::ShmMemoryGrp, sc::ProcMemoryGrp, sc::MemoryGrp, sc::MsgMemoryGrp, sc::ActiveMsgMemoryGrp set_matrixkit() : sc::Function set_max_iterations() : sc::Optimize set_override() : sc::StateIn set_point_group() : sc::Molecule set_prefix() : sc::Debugger set_print_percent() : sc::DistShellPair set_storage() : sc::Integral set_subdim() : sc::SCBlockInfo set_symbol() : sc::PointGroup set_traceback_on_signal() : sc::Debugger set_value() : sc::IntCoor set_wait_for_debugger() : sc::Debugger set_x() : sc::Function, sc::Volume, sc::MolecularEnergy seterror() : sc::KeyVal SetIntCoor() : sc::SetIntCoor shell() : sc::GaussianBasisSet shell_on_center() : sc::GaussianBasisSet shell_rotation() : sc::Integral shell_to_center() : sc::GaussianBasisSet shell_to_function() : sc::GaussianBasisSet shell_values() : sc::GaussianBasisSet ShellRotation() : sc::ShellRotation shift_diagonal() : sc::SymmSCMatrix, sc::SCMatrix ShmMessageGrp() : sc::ShmMessageGrp sigma_h() : sc::SymRep, sc::SymmetryOperation sigma_xz() : sc::SymRep, sc::SymmetryOperation sigma_yz() : sc::SymRep, sc::SymmetryOperation SimpleCo() : sc::SimpleCo size() : sc::MemoryGrp, sc::SCBlockInfo sizevalue() : sc::KeyVal so_dimension() : sc::Wavefunction so_matrixkit() : sc::GaussianBasisSet so_to_mo() : sc::OneBodyWavefunction so_to_orthog_so() : sc::Wavefunction so_to_orthog_so_inverse() : sc::Wavefunction SOBasis() : sc::SOBasis sofunc : sc::SOTransformFunction solve_lin() : sc::RefSymmSCMatrix, sc::RefSCMatrix source() : sc::BcastStateRecv, sc::StateRecv spherical_transform() : sc::IntegralV3, sc::Integral SphericalTransform() : sc::SphericalTransform spin_polarized() : sc::Wavefunction, sc::UnrestrictedSCF, sc::HSOSSCF, sc::CLSCF, sc::PsiCCSD_T, sc::PsiCCSD, sc::PsiUHF, sc::PsiHSOSHF, sc::PsiCLHF, sc::MBPT2 spin_unrestricted() : sc::OneBodyWavefunction, sc::UnrestrictedSCF, sc::SCF start() : sc::SCBlockInfo, sc::RedundantCartesianSubIter, sc::RedundantCartesianIter, sc::CartesianIter start_threads() : sc::ProcThreadGrp, sc::ThreadGrp, sc::PumaThreadGrp, sc::PthreadThreadGrp StateInFile() : sc::StateInFile StateOutFile() : sc::StateOutFile StateRecv() : sc::StateRecv StateSend() : sc::StateSend StdDenFunctional() : sc::StdDenFunctional storage_unused() : sc::Integral storage_used() : sc::Integral string_rep() : sc::Units string_to_Z() : sc::AtomInfo subdegen() : sc::CorrelationTable subdim() : sc::SCBlockInfo subgroup() : sc::CorrelationTable subn() : sc::CorrelationTable sum() : sc::MessageGrp SumIntCoor() : sc::SumIntCoor svd() : sc::RefSCMatrix svd_this() : sc::SCMatrix symbol() : sc::PointGroup, sc::CharacterTable, sc::IrreducibleRepresentation, sc::AtomInfo symbol_ns() : sc::IrreducibleRepresentation symm_frame() : sc::PointGroup symm_operation() : sc::CharacterTable symmetric_outer_product() : sc::RefSCVector symmetrize() : sc::Molecule symmetry_changed() : sc::Wavefunction, sc::OneBodyWavefunction, sc::UnrestrictedSCF, sc::SCF, sc::HSOSSCF, sc::CLSCF, sc::MBPT2, sc::MolecularEnergy SymmMolecularCoor() : sc::SymmMolecularCoor sync() : sc::ShmMessageGrp, sc::MPIMessageGrp, sc::ProcMessageGrp, sc::MessageGrp, sc::ProcMemoryGrp, sc::MemoryGrp, sc::MTMPIMemoryGrp, sc::MsgMemoryGrp - t - t() : sc::RefSCMatrix target() : sc::StateSend tell() : sc::StateOut, sc::StateIn, sc::StateInBin, sc::StateOutBin, sc::BcastStateInBin thermochemistry() : sc::MolecularFrequencies to() : sc::Units to_atomic_units() : sc::Units to_cartesian() : sc::CartMolecularCoor, sc::IntMolecularCoor, sc::MolecularCoor to_external() : sc::TranslateDataByteSwap, sc::TranslateData to_internal() : sc::CartMolecularCoor, sc::IntMolecularCoor, sc::MolecularCoor to_native() : sc::TranslateDataByteSwap, sc::TranslateData totalsize() : sc::MemoryGrp trace() : sc::SymRep, sc::SymmetryOperation, sc::DiagSCMatrix, sc::SymmSCMatrix, sc::SCMatrix, sc::ShellRotation traceback() : sc::Debugger trans() : sc::SOBasis transform() : sc::SymRep, sc::SymmetryOperation, sc::ShellRotation transform_coordinates() : sc::IdentityTransform, sc::NonlinearTransform transform_gradient() : sc::IdentityTransform, sc::NonlinearTransform transform_hessian() : sc::IdentityTransform, sc::NonlinearTransform transform_ihessian() : sc::IdentityTransform, sc::NonlinearTransform TranslateDataIn() : sc::TranslateDataIn TranslateDataOut() : sc::TranslateDataOut translator() : sc::TranslateDataIn, sc::TranslateDataOut transpose_this() : sc::SCMatrix - u - unique() : sc::Molecule unit() : sc::SymRep, sc::SymmetryOperation, sc::SymmSCMatrix, sc::SCMatrix Units() : sc::Units unlock() : sc::ThreadLock unlock_ptr() : sc::RefCount unmanage() : sc::RefCount update() : sc::QNewtonOpt, sc::Optimize, sc::EFCOpt update_value() : sc::SimpleCo, sc::SumIntCoor, sc::IntCoor update_values() : sc::SetIntCoor use_directory() : sc::StateOut, sc::StateIn, sc::StateInBin, sc::StateOutBin, sc::BcastStateInBin use_locks() : sc::RefCount username() : sc::ExEnv - v - value() : sc::KeyVal, sc::Function, sc::DenIntegrator, sc::IntCoor value_ : sc::Function value_implemented() : sc::Function, sc::Shape, sc::HSOSHF, sc::CLHF, sc::MBPT2 value_needed() : sc::Function values() : sc::GaussianShell, sc::GaussianBasisSet values_to_vector() : sc::SetIntCoor vctor() : sc::TranslateData vdw_radius() : sc::AtomInfo vdw_radius_scale() : sc::AtomInfo verbose() : sc::KeyVal version() : sc::StateIn, sc::MsgStateRecv, sc::ClassDesc VWN1LCFunctional() : sc::VWN1LCFunctional VWN2LCFunctional() : sc::VWN2LCFunctional - w - w() : sc::BeckeIntegrationWeight, sc::IntegrationWeight wait_threads() : sc::ProcThreadGrp, sc::ThreadGrp, sc::PumaThreadGrp, sc::PthreadThreadGrp warn() : sc::Ref< T >, sc::RefBase warn_bad_ref_count() : sc::RefBase warn_ref_to_stack() : sc::RefBase warn_skip_stack_delete() : sc::RefBase Wavefunction() : sc::Wavefunction wavefunction() : sc::DenIntegrator which_comp() : sc::CharacterTable which_irrep() : sc::CharacterTable write_basic_input() : sc::PsiUHF, sc::PsiHSOSHF, sc::PsiCLHF, sc::PsiWavefunction write_basis() : sc::PsiInput write_basis_sets() : sc::PsiInput write_input() : sc::PsiCCSD_T, sc::PsiCCSD, sc::PsiUHF, sc::PsiHSOSHF, sc::PsiCLHF, sc::PsiWavefunction writeonly() : sc::MemoryGrpBuf< data_t > writeonly_on_node() : sc::MemoryGrpBuf< data_t > - x - x_ : sc::Function - z - Z() : sc::MolecularFormula zero() : sc::SymRep, sc::SymmetryOperation, sc::SCExtrapData - ~ - ~Identifier() : sc::Identifier ~ParsedKeyVal() : sc::ParsedKeyVal ~Ref() : sc::Ref< T >