- sc_NCResult
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This is similar to Result, but can be used with non-class types.
- sc_NElFunctional
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The NElFunctional computes the number of electrons.
- sc_NonlinearTransform
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The NonlinearTransform class transforms between two nonlinear coordinate systems.
- sc_OneBodyDerivInt
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OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals.
- sc_OneBodyDerivIntCCA
-
This implements one body derivative integrals.
- sc_OneBodyDerivIntV3
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This implements one body derivative integrals in the IntV3 library.
- sc_OneBodyInt
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OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.
- sc_OneBodyIntCCA
-
This implements one body integrals through the CCA interface.
- sc_OneBodyIntCints
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This implements most one body integrals in the Cints library.
- sc_OneBodyIntV3
-
This implements most one body integrals in the IntV3 library.
- sc_OneBodyOneCenterDerivInt
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OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center.
- sc_OneBodyOneCenterInt
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OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions.
- sc_OneBodyWavefunction
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A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.
- sc_Optimize
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The Optimize class is an abstract base class for classes that find the extreme points of Function's.
- sc_OverlapOrthog
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This class computes the orthogonalizing transform for a basis set.
- sc_P86CFunctional
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Implements the Perdew 1986 (P86) correlation functional.
- sc_ParentClass
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Gives one parent class of a class.
- sc_ParentClasses
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Gives a list of parent classes of a class.
- sc_ParsedKeyVal
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Converts textual information into keyword/value assocations.
- sc_PBECFunctional
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Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional.
- sc_PBEXFunctional
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Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional.
- sc_PointGroup
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The PointGroup class is really a place holder for a CharacterTable.
- sc_PointInputData
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Contains data needed at each point by a DenFunctional.
- sc_PointOutputData
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Contains data generated at each point by a DenFunctional.
- sc_PowellUpdate
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The PowellUpdate class is used to specify a Powell hessian update.
- sc_PrefixKeyVal
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PrefixKeyVal is a KeyVal that searches a different KeyVal using modified keys.
- sc_PrimPairsCints
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PrimPairsCints contains primitive pair data.
- sc_ProcFileGrp
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The ProcFileGrp concrete class provides an implementation of FileGrp for a single processor.
- sc_ProcMemoryGrp
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The ProcMemoryGrp concrete class provides an implementation of MemoryGrp for a single processor.
- sc_ProcMessageGrp
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ProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node.
- sc_ProcThreadGrp
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The ProcThreadGrp class privides a concrete thread group appropriate for an environment where there is only one thread.
- sc_ProgrammingError
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This is thrown when a situations arises that should be impossible.
- sc_PsiCCSD
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PsiCCSD is a concrete implementation of Psi CCSD wave function.
- sc_PsiCCSD_T
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PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function.
- sc_PsiCLHF
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PsiCLHF is a concrete implementation of Psi RHF wave function.
- sc_PsiExEnv
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PsiExEnv specifies a Psi calculation.
- sc_PsiFile11
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PsiFile11 is a Psi gradient file.
- sc_PsiHSOSHF
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PsiHSOSHF is a concrete implementation of Psi ROHF wave function.
- sc_PsiInput
-
PsiInput is a Psi input file.
- sc_PsiSCF
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PsiSCF is an abstract base for all Psi SCF wave functions.
- sc_PsiUHF
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PsiUHF is a concrete implementation of Psi UHF wave function.
- sc_PsiWavefunction
-
PsiWavefunction is an abstract base for all Psi wave functions.
- sc_PthreadThreadGrp
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The PthreadThreadGrp class privides a concrete thread group appropriate for an environment where pthreads is available.
- sc_PumaThreadGrp
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The PumaThreadGrp class privides a concrete thread group appropriate for the intel teraflops machine.
- sc_put_data
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Store a primitive data object on a card
- sc_PW86XFunctional
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Implements the Perdew-Wang 1986 (PW86) Exchange functional.
- sc_PW91CFunctional
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The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional.
- sc_PW91XFunctional
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The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional.
- sc_PW92LCFunctional
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Implements the PW92 local (LSDA) correlation term.
- sc_PZ81LCFunctional
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Implements the PZ81 local (LSDA) correlation functional.