Linux Manuals

sc::R12IntEval – R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories. Synopsis #include <r12int_eval.h> Inherits sc::SavableState. Public Member Functions R12IntEval (StateIn &) R12IntEval (const Ref< R12IntEvalInfo > &info, bool gbc=true, bool ebc=true, LinearR12::ABSMethod abs_method=LinearR12::ABS_CABSPlus, LinearR12::StandardApproximation stdapprox=LinearR12::StdApprox_Ap, bool follow_ks_ebcfree=false) Constructs R12IntEval. void save_data_state (StateOut &) Save the base classes (with save_data_state) and…

sc::R12Amplitudes – R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function. Synopsis #include <r12_amps.h> Inherits sc::RefCount. Public Member Functions R12Amplitudes (const RefSCMatrix &T2_aa, const RefSCMatrix &T2_ab, const RefSCMatrix &Rvv_aa, const RefSCMatrix &Rvv_ab, const RefSCMatrix &Roo_aa, const RefSCMatrix &Roo_ab, const RefSCMatrix &Rvo_aa, const RefSCMatrix &Rvo_ab, const RefSCMatrix &Rxo_aa, const RefSCMatrix &Rxo_ab) const RefSCMatrix T2_aa…

sc::QNewtonOpt – The QNewtonOpt implements a quasi-Newton optimization scheme. Synopsis #include <qnewton.h> Inherits sc::Optimize. Public Member Functions QNewtonOpt (const Ref< KeyVal > &) The KeyVal constructor. QNewtonOpt (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 apply_transform (const…

sc::PumaThreadGrp – The PumaThreadGrp class privides a concrete thread group appropriate for the intel teraflops machine. Synopsis #include <thpuma.h> Inherits sc::ThreadGrp. Public Member Functions PumaThreadGrp (const Ref< KeyVal > &) int start_threads () Starts the threads running. int wait_threads () Wait for all the threads to complete. Ref< ThreadLock > new_lock () Return a local…

sc::PthreadThreadGrp – The PthreadThreadGrp class privides a concrete thread group appropriate for an environment where pthreads is available. Synopsis #include <thpthd.h> Inherits sc::ThreadGrp. Public Member Functions PthreadThreadGrp (const PthreadThreadGrp &, int nthread=-1) PthreadThreadGrp (const Ref< KeyVal > &) int start_threads () Starts the threads running. int wait_threads () Wait for all the threads to complete….

sc::PsiWavefunction – PsiWavefunction is an abstract base for all Psi wave functions. Synopsis #include <psiwfn.h> Inherits sc::Wavefunction. Inherited by sc::PsiCCSD, sc::PsiCCSD_T, and sc::PsiSCF. Public Member Functions PsiWavefunction (const Ref< KeyVal > &) The KeyVal constructor. PsiWavefunction (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order…

sc::PsiUHF – PsiUHF is a concrete implementation of Psi UHF wave function. Synopsis #include <psiwfn.h> Inherits sc::PsiSCF. Public Member Functions PsiUHF (const Ref< KeyVal > &) PsiUHF (StateIn &) void write_basic_input (int conv) Writes out Psi input file entries specific to this PsiWavefunction. int spin_polarized () Return 1 if the alpha density is not equal…

sc::PsiSCF – PsiSCF is an abstract base for all Psi SCF wave functions. Synopsis #include <psiwfn.h> Inherits sc::PsiWavefunction. Inherited by sc::PsiCLHF, sc::PsiHSOSHF, and sc::PsiUHF. Public Types enum RefType { rhf, hsoshf, uhf } Public Member Functions PsiSCF (const Ref< KeyVal > &) PsiSCF (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state)…

sc::PsiInput – PsiInput is a Psi input file. Synopsis #include <psiinput.h> Inherits sc::RefCount. Public Member Functions PsiInput (const string &name) void open () void close () void print (std::ostream &) void begin_section (const char *s) void end_section () void write_indent () void incindent (int) void decindent (int) void write_comment (const char *) void write_keyword (const…

sc::PsiHSOSHF – PsiHSOSHF is a concrete implementation of Psi ROHF wave function. Synopsis #include <psiwfn.h> Inherits sc::PsiSCF. Public Member Functions PsiHSOSHF (const Ref< KeyVal > &) PsiHSOSHF (StateIn &) void write_basic_input (int conv) Writes out Psi input file entries specific to this PsiWavefunction. int spin_polarized () Return 1 if the alpha density is not equal…

sc::PsiFile11 – PsiFile11 is a Psi gradient file. Synopsis #include <psifile11.h> Inherits sc::RefCount. Public Member Functions PsiFile11 (const string &name) void open () void close () void remove () int get_natom (int entry) double get_energy (int entry) double get_coord (int entry, int atom, int xyz) double get_grad (int entry, int atom, int xyz) Detailed Description…

sc::PsiExEnv – PsiExEnv specifies a Psi calculation. Synopsis #include <psiexenv.h> Inherits sc::DescribedClass. Public Member Functions PsiExEnv (const Ref< KeyVal > &) PsiExEnv (char *cwd, char *fileprefix, int nscratch, char **scratch) Ref< PsiInput > get_psi_input () const Returns the PsiInput object which PsiExEnv uses. Ref< PsiFile11 > get_psi_file11 () const Returns the PsiFile11 object which PsiExEnv…

sc::PsiCLHF – PsiCLHF is a concrete implementation of Psi RHF wave function. Synopsis #include <psiwfn.h> Inherits sc::PsiSCF. Public Member Functions PsiCLHF (const Ref< KeyVal > &) PsiCLHF (StateIn &) void write_basic_input (int conv) Writes out Psi input file entries specific to this PsiWavefunction. int spin_polarized () Return 1 if the alpha density is not equal…

sc::PsiCCSD_T – PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function. Synopsis #include <psiwfn.h> Inherits sc::PsiWavefunction. Public Member Functions PsiCCSD_T (const Ref< KeyVal > &) PsiCCSD_T (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 spin_polarized ()…

sc::PsiCCSD – PsiCCSD is a concrete implementation of Psi CCSD wave function. Synopsis #include <psiwfn.h> Inherits sc::PsiWavefunction. Public Member Functions PsiCCSD (const Ref< KeyVal > &) PsiCCSD (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 spin_polarized ()…

sc::ProgrammingError – This is thrown when a situations arises that should be impossible. Synopsis #include <scexception.h> Inherits sc::SCException. Inherited by sc::FeatureNotImplemented. Public Member Functions ProgrammingError (const char *description=0, const char *file=0, int line=0, const ClassDesc *class_desc=0, const char *exception_type=’ProgrammingError’) throw () ProgrammingError (const ProgrammingError &) throw () Detailed Description This is thrown when a situations…

sc::ProcThreadGrp – The ProcThreadGrp class privides a concrete thread group appropriate for an environment where there is only one thread. Synopsis #include <thread.h> Inherits sc::ThreadGrp. Public Member Functions ProcThreadGrp (const Ref< KeyVal > &) int start_threads () Starts the threads running. int wait_threads () Wait for all the threads to complete. Ref< ThreadLock > new_lock…

sc::ProcMessageGrp – ProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node. Synopsis #include <message.h> Inherits sc::MessageGrp. Public Member Functions ProcMessageGrp (const Ref< KeyVal > &) Ref< MessageGrp > clone (void) Returns a copy of this MessageGrp specialization that provides an independent communication context. void raw_send (int target, const void *data, int nbyte)…

sc::ProcMemoryGrp – The ProcMemoryGrp concrete class provides an implementation of MemoryGrp for a single processor. Synopsis #include <memproc.h> Inherits sc::MemoryGrp. Public Member Functions ProcMemoryGrp (const Ref< KeyVal > &) void set_localsize (size_t) Set the size of locally held memory. void * localdata () Returns a pointer to the local data. void * obtain_readwrite (distsize_t offset,…

sc::ProcFileGrp – The ProcFileGrp concrete class provides an implementation of FileGrp for a single processor. Synopsis #include <fileproc.h> Inherits sc::FileGrp. Public Member Functions ProcFileGrp (const Ref< KeyVal > &) ProcFileGrp * clone () Clones the given FileGrp. The new FileGrp may need to be initialized additionally. void set_localsize (size_t) Set the size of locally held…