Section 3: library functions
sc::HessianUpdate – The HessianUpdate abstract class is used to specify a hessian update scheme. Synopsis #include <update.h> Inherits sc::SavableState. Inherited by sc::DFPUpdate, and sc::PowellUpdate. Public Member Functions HessianUpdate (StateIn &) HessianUpdate (const Ref< KeyVal > &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the…
sc::HSOSV1Erep1Qtr – Synopsis Inherits sc::Thread. Public Member Functions HSOSV1Erep1Qtr (int mythread_a, int nthread_a, int me_a, int nproc_a, const Ref< ThreadLock > &lock_a, const Ref< GaussianBasisSet > &basis_a, const Ref< TwoBodyInt > &tbint_a, int ni_a, double **scf_vector_a, double tol_a, int debug_a) void run () This is called with the Thread is run from a ThreadGrp. void…
sc::HSOSSCF – The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules. Synopsis #include <hsosscf.h> Inherits sc::SCF. Inherited by sc::HSOSHF, and sc::HSOSKS. Public Member Functions HSOSSCF (StateIn &) HSOSSCF (const Ref< KeyVal > &) The KeyVal constructor. void save_data_state (StateOut &) Save the base classes (with save_data_state) and the…
sc::HSOSKS – This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems. Synopsis #include <hsosks.h> Inherits sc::HSOSSCF. Public Member Functions HSOSKS (StateIn &) HSOSKS (const Ref< KeyVal > &) This KeyVal constructor reads the following keywords:. void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the…
sc::HSOSHF – HSOSHF is a Hartree-Fock specialization of HSOSSCF. Synopsis #include <hsoshf.h> Inherits sc::HSOSSCF. Public Member Functions HSOSHF (StateIn &) HSOSHF (const Ref< KeyVal > &) 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 print (std::ostream &o=ExEnv::out0()) const Print…
sc::HCoreWfn – Synopsis Inherits sc::OneBodyWavefunction. Public Member Functions HCoreWfn (StateIn &) HCoreWfn (const Ref< KeyVal > &) 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. double occupation (int irrep, int vectornum) Returns the occupation. RefSCMatrix oso_eigenvectors () Returns the orthogonal…
sc::GuessMolecularHessian – GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates. Synopsis #include <hess.h> Inherits sc::MolecularHessian. Public Member Functions GuessMolecularHessian (const Ref< KeyVal > &) The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian object from the input. GuessMolecularHessian (StateIn &) void save_data_state (StateOut &) Save the base…
sc::GrpReduce – Synopsis Inherited by sc::GrpArithmeticAndReduce< T >, sc::GrpArithmeticOrReduce< T >, sc::GrpArithmeticXOrReduce< T >, sc::GrpFunctionReduce< T >, sc::GrpMaxReduce< T >, sc::GrpMinReduce< T >, sc::GrpProductReduce< T >, and sc::GrpSumReduce< T >. Public Member Functions virtual void reduce (T *target, T *data, int n)=0 template<class T> class sc::GrpReduce< T > Author Generated automatically by Doxygen for MPQC…
sc::GradDensityColorizer – Synopsis Inherits sc::MoleculeColorizer. Public Member Functions GradDensityColorizer (const Ref< KeyVal > &) void colorize (const Ref< RenderedPolygons > &) Protected Attributes Ref< Wavefunction > wfn_ double scale_ double reference_ int have_scale_ int have_reference_ Author Generated automatically by Doxygen for MPQC from the source code.
sc::GlobalMsgIter – Synopsis Inherits sc::DescribedClass. Inherited by sc::HypercubeGMI. Public Member Functions GlobalMsgIter (int nproc, int me, int root=0) void backwards () void forwards () void next () int done () int n () int sendto () int send () int recvfrom () int recv () Protected Member Functions virtual int fwdsendto ()=0 virtual int fwdsend…
sc::GetLongOpt – Synopsis Classes struct Cell Public Types enum OptType { NoValue, OptionalValue, MandatoryValue } Public Member Functions GetLongOpt (const char optmark= ‘-‘) int parse (int argc, char *const *argv) int parse (char *const str, char *const p) int enroll (const char *const opt, const OptType t, const char *const desc, const char *const val)…
sc::GenPetite4 – This class is an abstract base to a generalized four index petite list. Synopsis #include <gpetite.h> Inherits sc::RefCount. Inherited by sc::GPetite4< C4 >. Public Member Functions GenPetite4 (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4) virtual int in_p4 (int i, int…
sc::GaussianShell – A Gaussian orbital shell. Synopsis #include <gaussshell.h> Inherits sc::SavableState. Public Types enum PrimitiveType { Normalized, Unnormalized } enum GaussianType { Cartesian, Pure } Public Member Functions GaussianShell (int ncn, int nprm, double *e, int *am, int *pure, double **c, PrimitiveType pt=GaussianShell::Normalized, bool do_normalize_shell=true) A GaussianShell constructor. GaussianShell (int ncn, int nprm, double *e,…
sc::GaussianBasisSet::ValueData – This holds scratch data needed to compute basis function values. Synopsis #include <gaussbas.h> Public Member Functions ValueData (const Ref< GaussianBasisSet > &, const Ref< Integral > &) CartesianIter ** civec () SphericalTransformIter ** sivec () Protected Attributes CartesianIter ** civec_ SphericalTransformIter ** sivec_ int maxam_ Detailed Description This holds scratch data needed to…
sc::GaussianBasisSet – The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals. Synopsis #include <gaussbas.h> Inherits sc::SavableState. Classes class ValueData This holds scratch data needed to compute basis function values. Public Types enum UnitType { Unit } This can be given to a CTOR to construct a unit basis function. Public…
sc::GaussLegendreAngularIntegrator – An implementation of an angular integrator using the Gauss-Legendre weights and grid points. Synopsis #include <integrator.h> Inherits sc::AngularIntegrator. Public Member Functions GaussLegendreAngularIntegrator (const Ref< KeyVal > &) Contract a GaussLegendreAngularIntegrator from KeyVal input. GaussLegendreAngularIntegrator (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order…
sc::GRTCints – GRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R12 methods. Synopsis #include <grt.h> Inherits sc::Int2eCints. Public Member Functions GRTCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage) double * buffer (TwoBodyInt::tbint_type te_type)…
sc::GPetite4 – This class provides a generalized four index petite list. Synopsis #include <gpetite.h> Inherits sc::GenPetite4. Public Member Functions GPetite4 (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, const C4 &c) int in_p4 (int i, int j, int k, int l) Detailed Description…
sc::GDIISOpt – Synopsis Inherits sc::Optimize. Public Member Functions GDIISOpt (const Ref< KeyVal > &) GDIISOpt (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 init () Initialize the optimizer. int update () Take a step. Protected Attributes int…
sc::GBuild – Synopsis Inherits sc::Thread. Inherited by sc::LocalGBuild< T >, and sc::LocalLBGBuild< T >. Public Member Functions GBuild (T &t) Protected Attributes T & contribution double accuracy_ template<class T> class sc::GBuild< T > Author Generated automatically by Doxygen for MPQC from the source code.