Section 3: library functions
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…
sc::PrimPairsCints – PrimPairsCints contains primitive pair data. Synopsis #include <primpairs.h> Inherits sc::RefCount. Public Member Functions PrimPairsCints (const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &) prim_pair_t * prim_pair (int p1, int p2) const double P (int p1, int p2, int xyz) const double gamma (int p1, int p2) const double ovlp (int p1, int…
sc::PrefixKeyVal – PrefixKeyVal is a KeyVal that searches a different KeyVal using modified keys. Synopsis #include <keyval.h> Inherits sc::KeyVal. Public Member Functions void errortrace (std::ostream &fp=ExEnv::err0()) Write a message to fp describing the error. void dump (std::ostream &fp=ExEnv::err0()) Write a message to fp describing the error. Constructors. Construct a PrefixKeyVal, using the given prefix and…
sc::PowellUpdate – The PowellUpdate class is used to specify a Powell hessian update. Synopsis #include <update.h> Inherits sc::HessianUpdate. Public Member Functions PowellUpdate (StateIn &) PowellUpdate (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 update…
sc::PoolData – Synopsis Public Types enum { magic = 0x1f1d1e1c } Public Member Functions PoolData(size_t size) PoolData *next() PoolData *prev() void next(PoolData *) void prev(PoolData *) void prev_next(PoolData *, PoolData *) PoolData *next_free() PoolData *prev_free() void next_free(PoolData *) void prev_free(PoolData *) void prev_next_free(PoolData *, PoolData *) void set_magic(int = magic) void *data() void check(void *lower…
sc::Pool – Synopsis Public Member Functions Pool(size_t) size_t size() void *allocate(size_t size) void release(void *d) double *allocate_double(size_t n) void release(double *d) int *allocate_int(size_t n) void release(int *d) void print(std::ostream &o = ExEnv::out0()) void check() Protected Types enum { freelist_size = sizeof(size_t) * 8 } Protected Member Functions PoolData * voidptr_to_pd (void *d) int freelist_find_slot (size_t)…