Section 3: library functions
sc::PointOutputData – Contains data generated at each point by a DenFunctional. Synopsis #include <functional.h> Public Member Functions void zero () Public Attributes double energy double df_drho_a double df_drho_b double df_dgamma_aa double df_dgamma_bb double df_dgamma_ab Detailed Description Contains data generated at each point by a DenFunctional. Author Generated automatically by Doxygen for MPQC from the source…
sc::PointInputData – Contains data needed at each point by a DenFunctional. Synopsis #include <functional.h> Classes struct SpinData Public Types enum { X = BatchElectronDensity::X, Y = BatchElectronDensity::Y, Z = BatchElectronDensity::Z } enum { XX = BatchElectronDensity::XX, YX = BatchElectronDensity::YX, YY = BatchElectronDensity::YY, ZX = BatchElectronDensity::ZX, ZY = BatchElectronDensity::ZY, ZZ = BatchElectronDensity::ZZ } Public Member Functions…
sc::PointGroup – The PointGroup class is really a place holder for a CharacterTable. Synopsis #include <pointgrp.h> Inherits sc::SavableState. Public Member Functions PointGroup (const char *) This constructor takes a string containing the Schoenflies symbol of the point group as its only argument. PointGroup (const char *, SymmetryOperation &) Like the above, but this constructor also…
sc::PointChargeIntV3 – Synopsis Inherits sc::OneBodyInt. Public Member Functions PointChargeIntV3 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< PointChargeData > &) void compute_shell (int, int) Computes the integrals between basis functions in the given shell pair. Protected Attributes Ref< Int1eV3 > int1ev3_ Ref< PointChargeData > data_ Member Function Documentation void…
sc::PetiteList – Synopsis Inherits sc::RefCount. Public Member Functions PetiteList (const Ref< GaussianBasisSet > &, const Ref< Integral > &) Ref< GaussianBasisSet > basis () Ref< Integral > integral () Ref< PetiteList > clone () int nirrep () const int order () const int atom_map (int n, int g) const int shell_map (int n, int g)…
sc::ParsedKeyVal – Converts textual information into keyword/value assocations. Synopsis #include <keyval.h> Inherits sc::StringKeyVal. Public Member Functions ParsedKeyVal () Create an empty ParsedKeyVal. ParsedKeyVal (const char *file) Parse the given input file. ParsedKeyVal (std::istream &s) Read input from s. ParsedKeyVal (IPV2 *) Use the given IPV2* object. ParsedKeyVal (const char *, const Ref< KeyVal > &)…
sc::ParentClasses – Gives a list of parent classes of a class. Synopsis #include <class.h> Public Member Functions void init (const char *) ParentClass & parent (int i) const ParentClass & parent (int i) const ParentClass & operator[] (int i) const ParentClass & operator[] (int i) const int n () const void change_parent (ClassDesc *oldcd, ClassDesc…
sc::ParentClass – Gives one parent class of a class. Synopsis #include <class.h> Public Types enum Access { Private, Protected, Public } Public Member Functions ParentClass (ClassDesc *, Access access=Private, int is_virtual=0) ParentClass (const ParentClass &) int is_virtual () const Access access () const const ClassDesc * classdesc () const void change_classdesc (ClassDesc *n) Detailed Description…
sc::ParallelRegionTimer – Synopsis Inherits sc::RegionTimer. Public Member Functions ParallelRegionTimer (const Ref< MessageGrp > &, const char *topname=’total’, int cpu_time=0, int wall_time=1) ParallelRegionTimer (const Ref< KeyVal > &) void print (std::ostream &=ExEnv::out0()) const Print the object. Protected Member Functions void send_subregions (int node, const TimedRegion *r) const void recv_subregions (int node, TimedRegion *r) const void all_reduce_regions…
sc::PZ81LCFunctional – Implements the PZ81 local (LSDA) correlation functional. Synopsis #include <functional.h> Inherits sc::LSDACFunctional. Public Member Functions PZ81LCFunctional (const Ref< KeyVal > &) PZ81LCFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. void point_lc (const PointInputData &, PointOutputData…
sc::PW92LCFunctional – Implements the PW92 local (LSDA) correlation term. Synopsis #include <functional.h> Inherits sc::LSDACFunctional. Public Member Functions PW92LCFunctional (const Ref< KeyVal > &) PW92LCFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. void point_lc (const PointInputData &, PointOutputData…
sc::PW91XFunctional – The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional. Synopsis #include <functional.h> Inherits sc::DenFunctional. Public Member Functions PW91XFunctional (const Ref< KeyVal > &) PW91XFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR…
sc::PW91CFunctional – The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional. Synopsis #include <functional.h> Inherits sc::DenFunctional. Public Member Functions PW91CFunctional (const Ref< KeyVal > &) PW91CFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR…
sc::PW86XFunctional – Implements the Perdew-Wang 1986 (PW86) Exchange functional. Synopsis #include <functional.h> Inherits sc::DenFunctional. Public Member Functions PW86XFunctional (const Ref< KeyVal > &) PW86XFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. int need_density_gradient () void point (const…
sc::PBEXFunctional – Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional. Synopsis #include <functional.h> Inherits sc::DenFunctional. Public Member Functions PBEXFunctional (const Ref< KeyVal > &) PBEXFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. int need_density_gradient () void point (const PointInputData…
sc::PBECFunctional – Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional. Synopsis #include <functional.h> Inherits sc::DenFunctional. Public Member Functions PBECFunctional (const Ref< KeyVal > &) PBECFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. int need_density_gradient () void point (const PointInputData…
sc::P86CFunctional – Implements the Perdew 1986 (P86) correlation functional. Synopsis #include <functional.h> Inherits sc::DenFunctional. Public Member Functions P86CFunctional (const Ref< KeyVal > &) P86CFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. int need_density_gradient () void point (const…
sc::OverlapOrthog – This class computes the orthogonalizing transform for a basis set. Synopsis #include <orthog.h> Inherits sc::SavableState. Public Types enum OrthogMethod { Symmetric = 1, Canonical = 2, GramSchmidt = 3 } An enum for the types of orthogonalization. Public Member Functions OverlapOrthog (OrthogMethod method, const RefSymmSCMatrix &overlap, const Ref< SCMatrixKit > &result_kit, double lindep_tolerance,…
sc::OutSimpleCo – Synopsis Inherits sc::SimpleCo. Public Member Functions OutSimpleCo (const OutSimpleCo &) OutSimpleCo (const char *refr, int, int, int, int) This constructor takes a string containing a label, and four integers a, b, c, and d which give the indices of the atoms involved in the out-of-plane angle abcd. OutSimpleCo (const Ref< KeyVal > &)…
sc::Orbital – Synopsis Inherits sc::Volume. Public Member Functions Orbital (const Ref< KeyVal > &) Orbital (const Ref< OneBodyWavefunction > &, int orbital) virtual void boundingbox (double valuemin, double valuemax, SCVector3 &p1, SCVector3 &p2) Protected Member Functions virtual void compute () Recompute at least the results that have compute true and are not already computed. Protected…