Section 3: library functions
sc::intMessageGrp – Uses integer message types to send and receive messages. Synopsis #include <message.h> Inherits sc::MessageGrp. Inherited by sc::ShmMessageGrp. Public Member Functions void raw_send (int target, const void *data, int nbyte) void raw_recv (int sender, void *data, int nbyte) void raw_sendt (int target, int type, const void *data, int nbyte) void raw_recvt (int type, void…
sc::distsize_t – Synopsis Public Member Functions distsize_t (int a) distsize_t (unsigned int a) distsize_t (unsigned long long a) distsize_t & operator= (const distsize_t &a) distsize_t & operator+= (const distsize_t &a) distsize_t operator* (const distsize_t &a) const distsize_t operator+ (const distsize_t &a) const distsize_t operator- (const distsize_t &a) const distsize_t operator/ (const distsize_t &a) const distsize_t…
sc::canonical_abcd – If the shell loop structure has no symmetry, then this should be used as the template argument to GPetite4. Synopsis #include <gpetite.h> Public Member Functions canonical_abcd (const Ref< GaussianBasisSet > bi, const Ref< GaussianBasisSet > bj, const Ref< GaussianBasisSet > bk, const Ref< GaussianBasisSet > bl) sc_int_least64_t offset (int i, int j, int…
sc::canonical_aabc – If the shell loop structure has 2 fold symmetry between the first two indices, then this should be used as the template argument to GPetite4. Synopsis #include <gpetite.h> Public Member Functions canonical_aabc (const Ref< GaussianBasisSet > bi, const Ref< GaussianBasisSet > bj, const Ref< GaussianBasisSet > bk, const Ref< GaussianBasisSet > bl) sc_int_least64_t…
sc::canonical_aabb – If the shell loop structure has 2 fold symmetry between the first two indices and a 2 fold symmetry between the last two indices, then this should be used as the template argument to GPetite4. Synopsis #include <gpetite.h> Public Member Functions canonical_aabb (const Ref< GaussianBasisSet > bi, const Ref< GaussianBasisSet > bj, const…
sc::canonical_aaaa – If the shell loop structure has 8 fold symmetry, then this should be used as the template argument to GPetite4. Synopsis #include <gpetite.h> Public Member Functions canonical_aaaa (const Ref< GaussianBasisSet > bi, const Ref< GaussianBasisSet > bj, const Ref< GaussianBasisSet > bk, const Ref< GaussianBasisSet > bl) sc_int_least64_t offset (int i, int j,…
sc::auto_vec – The auto_vec class functions much like auto_ptr, except it contains references to arrays. Synopsis #include <autovec.h> Public Types typedef T element_type Public Member Functions auto_vec (T *d=0) throw () Creates a new auto_vec for a vector, d, of type T. auto_vec (auto_vec &av) throw () Create a auto_vec, transferring the storage from another….
sc::XalphaFunctional – Implements the Xalpha exchange functional. Synopsis #include <functional.h> Inherits sc::DenFunctional. Public Member Functions XalphaFunctional (const Ref< KeyVal > &) XalphaFunctional (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 (const PointInputData &, PointOutputData &) void…
sc::Wavefunction – A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet. Synopsis #include <wfn.h> Inherits sc::MolecularEnergy. Inherited by sc::MBPT2, sc::OneBodyWavefunction, and sc::PsiWavefunction. Public Member Functions Wavefunction (StateIn &) Wavefunction (const Ref< KeyVal > &) The KeyVal constructor. void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that…
sc::Volume – A Volume is a Function of three variables. Synopsis #include <volume.h> Inherits sc::Function. Inherited by sc::BatchElectronDensity, sc::ElectronDensity, sc::Orbital, and sc::Shape. Public Member Functions Volume (const Ref< KeyVal > &) void set_gradient (const SCVector3 &g) void set_gradient (RefSCVector &g) void get_gradient (SCVector3 &g) void set_x (const SCVector3 &x) void set_x (const RefSCVector &x) Set…
sc::Vertex – Synopsis Inherits sc::RefCount. Public Member Functions Vertex (const SCVector3 &point, const SCVector3 &normal) Vertex (const SCVector3 &point) const SCVector3 & point () const int has_normal () const const SCVector3 & normal () const void set_point (const SCVector3 &p) void set_normal (const SCVector3 &p) operator SCVector3 & () void print (std::ostream &o=ExEnv::out0()) Author Generated…
sc::VWNLCFunctional – An abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are derived. Synopsis #include <functional.h> Inherits sc::LSDACFunctional. Inherited by sc::VWN1LCFunctional, sc::VWN2LCFunctional, sc::VWN3LCFunctional, sc::VWN4LCFunctional, and sc::VWN5LCFunctional. Public Member Functions VWNLCFunctional (const Ref< KeyVal > &) VWNLCFunctional (StateIn &) void save_data_state (StateOut &)…
sc::VWN5LCFunctional – The VWN5LCFunctional computes energies and densities using the VWN5 local correlation term (from Vosko, Wilk, and Nusair). Synopsis #include <functional.h> Inherits sc::VWNLCFunctional. Public Member Functions VWN5LCFunctional (const Ref< KeyVal > &) VWN5LCFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the…
sc::VWN4LCFunctional – The VWN4LCFunctional computes energies and densities using the VWN4 local correlation term (from Vosko, Wilk, and Nusair). Synopsis #include <functional.h> Inherits sc::VWNLCFunctional. Public Member Functions VWN4LCFunctional (const Ref< KeyVal > &) VWN4LCFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the…
sc::VWN3LCFunctional – The VWN3LCFunctional computes energies and densities using the VWN3 local correlation term (from Vosko, Wilk, and Nusair). Synopsis #include <functional.h> Inherits sc::VWNLCFunctional. Public Member Functions VWN3LCFunctional (int mcp=1, int mce0=1) VWN3LCFunctional (const Ref< KeyVal > &) VWN3LCFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in…
sc::VWN2LCFunctional – The VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and Nusair). Synopsis #include <functional.h> Inherits sc::VWNLCFunctional. Public Member Functions VWN2LCFunctional () Construct a VWN2 functional. VWN2LCFunctional (const Ref< KeyVal > &) Construct a VWN2 functional. VWN2LCFunctional (StateIn &) void save_data_state (StateOut &) Save the base classes (with…
sc::VWN1LCFunctional – The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair). Synopsis #include <functional.h> Inherits sc::VWNLCFunctional. Public Member Functions VWN1LCFunctional () Construct a VWN1 functional using Monte-Carlo parameters. VWN1LCFunctional (int use_rpa) Construct a VWN1 functional using the RPA parameters. VWN1LCFunctional (const Ref< KeyVal > &) Construct a…
sc::VDWShape – The VDWShape class describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom. Synopsis #include <molshape.h> Inherits sc::UnionShape. Public Member Functions VDWShape (const Ref< Molecule > &) VDWShape (const Ref< KeyVal > &) void initialize (const Ref< Molecule > &) Detailed…
sc::UnrestrictedSCF – A base class for unrestricted self-consistent-field methods. Synopsis #include <uscf.h> Inherits sc::SCF. Inherited by sc::UHF, and sc::UKS. Public Member Functions UnrestrictedSCF (StateIn &) UnrestrictedSCF (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. RefSCMatrix…
sc::Units – The Units class is used to perform unit converions. Synopsis #include <units.h> Inherits sc::SavableState. Public Types enum Storage { Steal, Copy } Public Member Functions Units (const char *strrep) Create using a string representation, like ‘kcal/mol’. Units (char *strrep, Units::Storage=Units::Copy) Create using a string representation, like ‘kcal/mol’. Units (StateIn &s) Restore the state…