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