Psi4
Namespaces | Macros | Functions | Variables
core.cc File Reference
#include <cstdio>
#include <sstream>
#include <map>
#include <iomanip>
#include <sys/stat.h>
#include "psi4/pybind11.h"
#include "psi4/libmints/vector.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libmints/molecule.h"
#include "psi4/libmints/pointgrp.h"
#include "psi4/libefp_solver/efp_solver.h"
#include "psi4/libpsio/psio.hpp"
#include "psi4/libplugin/plugin.h"
#include "psi4/liboptions/liboptions.h"
#include "psi4/liboptions/liboptions_python.h"
#include "psi4/libpsi4util/libpsi4util.h"
#include "psi4/libfilesystem/path.h"
#include "psi4/libpsi4util/process.h"
#include "psi4/psi4-dec.h"
#include "psi4/libpsi4util/PsiOutStream.h"
#include "psi4/ccenergy/ccwave.h"
#include "psi4/cclambda/cclambda.h"
#include "psi4/libqt/qt.h"
#include "psi4/libpsio/psio.h"
#include "psi4/libmints/wavefunction.h"
#include "psi4/psifiles.h"
#include "psi4/libmints/writer_file_prefix.h"

Namespaces

 opt
 
 psi
 This is all defined in python.cc initialize.
 
 psi::adc
 
 psi::dcft
 
 psi::detci
 
 psi::dfmp2
 
 psi::dfoccwave
 
 psi::libfock
 
 psi::fnocc
 
 psi::occwave
 
 psi::mcscf
 
 psi::scfgrad
 
 psi::psimrcc
 
 psi::sapt
 
 psi::thermo
 
 psi::mrcc
 
 psi::findif
 
 psi::cctransort
 
 psi::cctriples
 
 psi::cchbar
 
 psi::cclambda
 
 psi::ccdensity
 
 psi::ccresponse
 
 psi::cceom
 
 psi::efp
 

Macros

#define STRINGIFY(x)   #x
 
#define TOSTRING(x)   STRINGIFY(x)
 

Functions

void for_rtl_init_ (int *, char **)
 
int for_rtl_finish_ ()
 
int for_set_reentrancy (int *)
 
void export_benchmarks (py::module &)
 
void export_blas_lapack (py::module &)
 
void export_cubeprop (py::module &)
 
void export_efp (py::module &)
 
void export_fock (py::module &)
 
void export_functional (py::module &)
 
void export_mints (py::module &)
 
void export_misc (py::module &)
 
void export_oeprop (py::module &)
 
void export_plugins (py::module &)
 
void export_psio (py::module &)
 
void export_wavefunction (py::module &)
 
void export_options (py::module &)
 
void py_psi_plugin_close_all ()
 
psi::PsiReturnType opt::optking (psi::Options &)
 
void opt::opt_clean (void)
 
SharedWavefunction psi::adc::adc (SharedWavefunction, Options &)
 
SharedWavefunction psi::dcft::dcft (SharedWavefunction, Options &)
 
SharedWavefunction psi::detci::detci (SharedWavefunction, Options &)
 
SharedWavefunction psi::dfmp2::dfmp2 (SharedWavefunction, Options &)
 
SharedWavefunction psi::dfoccwave::dfoccwave (SharedWavefunction, Options &)
 
SharedWavefunction psi::libfock::libfock (SharedWavefunction, Options &)
 
SharedWavefunction psi::fnocc::fnocc (SharedWavefunction, Options &)
 
SharedWavefunction psi::occwave::occwave (SharedWavefunction, Options &)
 
SharedWavefunction psi::mcscf::mcscf (SharedWavefunction, Options &)
 
SharedMatrix psi::scfgrad::scfgrad (SharedWavefunction, Options &)
 
SharedMatrix psi::scfgrad::scfhess (SharedWavefunction, Options &)
 
PsiReturnType psi::psimrcc::psimrcc (SharedWavefunction, Options &)
 
PsiReturnType psi::sapt::sapt (SharedWavefunction, SharedWavefunction, SharedWavefunction, Options &)
 
PsiReturnType psi::thermo::thermo (SharedWavefunction, SharedVector, Options &)
 
PsiReturnType psi::mrcc::mrcc_generate_input (SharedWavefunction, Options &, const py::dict &)
 
PsiReturnType psi::mrcc::mrcc_load_ccdensities (SharedWavefunction, Options &, const py::dict &)
 
std::vector< SharedMatrix > psi::findif::fd_geoms_1_0 (std::shared_ptr< Molecule >, Options &)
 
std::vector< SharedMatrix > psi::findif::fd_geoms_freq_0 (std::shared_ptr< Molecule >, Options &, int irrep=-1)
 
std::vector< SharedMatrix > psi::findif::fd_geoms_freq_1 (std::shared_ptr< Molecule >, Options &, int irrep=-1)
 
std::vector< SharedMatrix > psi::findif::atomic_displacements (std::shared_ptr< Molecule >, Options &)
 
SharedMatrix psi::findif::fd_1_0 (std::shared_ptr< Molecule >, Options &, const py::list &)
 
SharedMatrix psi::findif::fd_freq_0 (std::shared_ptr< Molecule >, Options &, const py::list &, int irrep=-1)
 
SharedMatrix psi::findif::fd_freq_1 (std::shared_ptr< Molecule >, Options &, const py::list &, int irrep=-1)
 
SharedMatrix psi::findif::displace_atom (SharedMatrix geom, const int atom, const int coord, const int sign, const double disp_size)
 
PsiReturnType psi::cctransort::cctransort (SharedWavefunction, Options &)
 
PsiReturnType psi::cctriples::cctriples (SharedWavefunction, Options &)
 
PsiReturnType psi::cchbar::cchbar (SharedWavefunction, Options &)
 
PsiReturnType psi::cclambda::cclambda (SharedWavefunction, Options &)
 
PsiReturnType psi::ccdensity::ccdensity (SharedWavefunction, Options &)
 
PsiReturnType psi::ccresponse::ccresponse (SharedWavefunction, Options &)
 
void psi::ccresponse::scatter (std::shared_ptr< Molecule > molecule, Options &, double step, std::vector< SharedMatrix > dip, std::vector< SharedMatrix > rot, std::vector< SharedMatrix > quad)
 
PsiReturnType psi::cceom::cceom (SharedWavefunction, Options &)
 
PsiReturnType psi::efp::efp_init (Options &)
 
PsiReturnType psi::efp::efp_set_options ()
 
int psi::read_options (const std::string &name, Options &options, bool suppress_printing=false)
 
std::string to_upper (const std::string &key)
 
void py_flush_outfile ()
 
void py_close_outfile ()
 
void py_reopen_outfile ()
 
void py_be_quiet ()
 
std::string py_get_outfile_name ()
 
void py_psi_prepare_options_for_module (std::string const &name)
 
int py_psi_optking ()
 
void py_psi_opt_clean (void)
 
SharedMatrix py_psi_scfgrad (SharedWavefunction ref_wfn)
 
SharedMatrix py_psi_scfhess (SharedWavefunction ref_wfn)
 
SharedWavefunction py_psi_occ (SharedWavefunction ref_wfn)
 
SharedWavefunction py_psi_dfocc (SharedWavefunction ref_wfn)
 
SharedWavefunction py_psi_libfock (SharedWavefunction ref_wfn)
 
SharedWavefunction py_psi_mcscf (SharedWavefunction ref_wfn)
 
PsiReturnType py_psi_mrcc_generate_input (SharedWavefunction ref_wfn, const py::dict &level)
 
PsiReturnType py_psi_mrcc_load_densities (SharedWavefunction ref_wfn, const py::dict &level)
 
std::vector< SharedMatrixpy_psi_fd_geoms_1_0 (std::shared_ptr< Molecule > mol)
 
std::vector< SharedMatrixpy_psi_fd_geoms_freq_0 (std::shared_ptr< Molecule > mol, int irrep)
 
std::vector< SharedMatrixpy_psi_fd_geoms_freq_1 (std::shared_ptr< Molecule > mol, int irrep)
 
std::vector< SharedMatrixpy_psi_atomic_displacements (std::shared_ptr< Molecule > mol)
 
SharedMatrix py_psi_fd_1_0 (std::shared_ptr< Molecule > mol, const py::list &energies)
 
SharedMatrix py_psi_fd_freq_0 (std::shared_ptr< Molecule > mol, const py::list &energies, int irrep)
 
SharedMatrix py_psi_fd_freq_1 (std::shared_ptr< Molecule > mol, const py::list &grads, int irrep)
 
SharedMatrix py_psi_displace_atom (SharedMatrix geom, const int atom, const int coord, const int sign, const double disp_size)
 
SharedWavefunction py_psi_dcft (SharedWavefunction ref_wfn)
 
SharedWavefunction py_psi_dfmp2 (SharedWavefunction ref_wfn)
 
double py_psi_sapt (SharedWavefunction Dimer, SharedWavefunction MonomerA, SharedWavefunction MonomerB)
 
void py_psi_cctransort (SharedWavefunction ref_wfn)
 
SharedWavefunction py_psi_ccenergy (SharedWavefunction ref_wfn)
 
double py_psi_cctriples (SharedWavefunction ref_wfn)
 
SharedWavefunction py_psi_fnocc (SharedWavefunction ref_wfn)
 
SharedWavefunction py_psi_detci (SharedWavefunction ref_wfn)
 
double py_psi_gdma (SharedWavefunction ref_wfn, const std::string &datfilename)
 
double py_psi_dmrg (SharedWavefunction ref_wfn)
 
void py_psi_cchbar (SharedWavefunction ref_wfn)
 
SharedWavefunction py_psi_cclambda (SharedWavefunction ref_wfn)
 
double py_psi_ccdensity (SharedWavefunction ref_wfn)
 
double py_psi_ccresponse (SharedWavefunction ref_wfn)
 
void py_psi_scatter (std::shared_ptr< Molecule > molecule, double step, py::list dip_polar_list, py::list opt_rot_list, py::list dip_quad_polar_list)
 
double py_psi_cceom (SharedWavefunction ref_wfn)
 
double py_psi_psimrcc (SharedWavefunction ref_wfn)
 
SharedWavefunction py_psi_adc (SharedWavefunction ref_wfn)
 
double py_psi_thermo (SharedWavefunction ref_wfn, SharedVector vib_freqs)
 
char const * py_psi_version ()
 
char const * py_psi_git_version ()
 
void py_psi_clean ()
 
void py_psi_print_options ()
 
void py_psi_print_global_options ()
 
std::vector< std::string > py_psi_get_global_option_list ()
 
void py_psi_clean_options ()
 
void py_psi_print_out (std::string s)
 
bool specifies_convergence (std::string const &key)
 
Optionspy_psi_get_options ()
 
bool py_psi_set_local_option_string (std::string const &module, std::string const &key, std::string const &value)
 
bool py_psi_set_local_option_int (std::string const &module, std::string const &key, int value)
 
bool py_psi_set_local_option_double (std::string const &module, std::string const &key, double value)
 
bool py_psi_set_global_option_string (std::string const &key, std::string const &value)
 
bool py_psi_set_global_option_int (std::string const &key, int value)
 
bool py_psi_set_global_option_double (std::string const &key, double value)
 
bool py_psi_set_local_option_array (std::string const &module, std::string const &key, const py::list &values, DataType *entry=NULL)
 
bool py_psi_set_local_option_array_wrapper (std::string const &module, std::string const &key, py::list values)
 
bool py_psi_set_global_option_array (std::string const &key, py::list values, DataType *entry=NULL)
 
bool py_psi_set_global_option_array_wrapper (std::string const &key, py::list values)
 
void py_psi_set_local_option_python (const std::string &key, py::object &obj)
 
bool py_psi_has_local_option_changed (std::string const &module, std::string const &key)
 
bool py_psi_has_global_option_changed (std::string const &key)
 
bool py_psi_has_option_changed (std::string const &module, std::string const &key)
 
bool py_psi_option_exists_in_module (std::string const &module, std::string const &key)
 
void py_psi_revoke_global_option_changed (std::string const &key)
 
void py_psi_revoke_local_option_changed (std::string const &module, std::string const &key)
 
py::list data_to_list (py::list l, Data d)
 
py::object py_psi_get_local_option (std::string const &module, std::string const &key)
 
py::object py_psi_get_global_option (std::string const &key)
 
py::object py_psi_get_option (std::string const &module, std::string const &key)
 
void py_psi_set_active_molecule (std::shared_ptr< Molecule > molecule)
 
void py_psi_set_legacy_molecule (std::shared_ptr< Molecule > legacy_molecule)
 
void py_psi_set_parent_symmetry (std::string pg)
 
std::shared_ptr< Moleculepy_psi_get_active_molecule ()
 
std::shared_ptr< Moleculepy_psi_get_legacy_molecule ()
 
void py_psi_set_gradient (SharedMatrix grad)
 
SharedMatrix py_psi_get_gradient ()
 
std::shared_ptr< psi::efp::EFPpy_psi_efp_init ()
 
std::shared_ptr< psi::efp::EFPpy_psi_get_active_efp ()
 
void py_psi_set_frequencies (std::shared_ptr< Vector > freq)
 
std::shared_ptr< Vectorpy_psi_get_frequencies ()
 
std::shared_ptr< Vectorpy_psi_get_atomic_point_charges ()
 
bool py_psi_has_variable (const std::string &key)
 
double py_psi_get_variable (const std::string &key)
 
SharedMatrix py_psi_get_array_variable (const std::string &key)
 
void py_psi_set_variable (const std::string &key, double val)
 
void py_psi_set_array_variable (const std::string &key, SharedMatrix val)
 
void py_psi_clean_variable_map ()
 
void py_psi_set_memory (size_t mem, bool quiet)
 
size_t py_psi_get_memory ()
 
void py_psi_set_n_threads (size_t nthread, bool quiet)
 
int py_psi_get_n_threads ()
 
std::shared_ptr< Wavefunctionpy_psi_legacy_wavefunction ()
 
void py_psi_set_legacy_wavefunction (SharedWavefunction wfn)
 
void py_psi_print_variable_map ()
 
std::map< std::string, double > py_psi_return_variable_map ()
 
std::map< std::string,
SharedMatrix
py_psi_return_array_variable_map ()
 
std::string py_psi_top_srcdir ()
 
bool psi4_python_module_initialize ()
 
void psi4_python_module_finalize ()
 
 PYBIND11_PLUGIN (core)
 

Variables

std::map< std::string,
plugin_info
plugins
 
char * psi::psi_file_prefix
 
std::string psi::outfile_name
 
std::string psi::restart_id
 
std::shared_ptr< PsiOutStreampsi::outfile
 

Macro Definition Documentation

#define STRINGIFY (   x)    #x
#define TOSTRING (   x)    STRINGIFY(x)

Function Documentation

py::list data_to_list ( py::list  l,
Data  d 
)
void export_benchmarks ( py::module &  )
void export_blas_lapack ( py::module &  )

def("DBDSDC", &psi::PSI_DBDSDC); def("DBDSQR", &psi::PSI_DBDSQR); def("DDISNA", &psi::PSI_DDISNA); def("DGBBRD", &psi::PSI_DGBBRD); def("DGBCON", &psi::PSI_DGBCON); def("DGBEQU", &psi::PSI_DGBEQU); def("DGBRFS", &psi::PSI_DGBRFS); def("DGBSV", &psi::PSI_DGBSV); def("DGBSVX", &psi::PSI_DGBSVX); def("DGBTRF", &psi::PSI_DGBTRF); def("DGBTRS", &psi::PSI_DGBTRS); def("DGEBAK", &psi::PSI_DGEBAK); def("DGEBAL", &psi::PSI_DGEBAL); def("DGEBRD", &psi::PSI_DGEBRD); def("DGECON", &psi::PSI_DGECON); def("DGEEQU", &psi::PSI_DGEEQU); def("DGEES", &psi::PSI_DGEES); def("DGEESX", &psi::PSI_DGEESX); def("DGEEVX", &psi::PSI_DGEEVX); def("DGEGS", &psi::PSI_DGEGS); def("DGEGV", &psi::PSI_DGEGV); def("DGEHRD", &psi::PSI_DGEHRD); def("DGELQF", &psi::PSI_DGELQF); def("DGELS", &psi::PSI_DGELS); def("DGELSD", &psi::PSI_DGELSD); def("DGELSS", &psi::PSI_DGELSS); def("DGELSX", &psi::PSI_DGELSX); def("DGELSY", &psi::PSI_DGELSY); def("DGEQLF", &psi::PSI_DGEQLF); def("DGEQP3", &psi::PSI_DGEQP3); def("DGEQPF", &psi::PSI_DGEQPF); def("DGERFS", &psi::PSI_DGERFS); def("DGERQF", &psi::PSI_DGERQF); def("DGESDD", &psi::PSI_DGESDD); def("DGESV", &psi::PSI_DGESV); def("DGESVX", &psi::PSI_DGESVX); def("DGETRF", &psi::PSI_DGETRF); def("DGETRI", &psi::PSI_DGETRI); def("DGETRS", &psi::PSI_DGETRS); def("DGGBAK", &psi::PSI_DGGBAK); def("DGGBAL", &psi::PSI_DGGBAL); def("DGGES", &psi::PSI_DGGES); def("DGGESX", &psi::PSI_DGGESX); def("DGGEV", &psi::PSI_DGGEV); def("DGGEVX", &psi::PSI_DGGEVX); def("DGGGLM", &psi::PSI_DGGGLM); def("DGGHRD", &psi::PSI_DGGHRD); def("DGGLSE", &psi::PSI_DGGLSE); def("DGGQRF", &psi::PSI_DGGQRF); def("DGGRQF", &psi::PSI_DGGRQF); def("DGGSVD", &psi::PSI_DGGSVD); def("DGGSVP", &psi::PSI_DGGSVP); def("DGTCON", &psi::PSI_DGTCON); def("DGTRFS", &psi::PSI_DGTRFS); def("DGTSV", &psi::PSI_DGTSV); def("DGTSVX", &psi::PSI_DGTSVX); def("DGTTRF", &psi::PSI_DGTTRF); def("DGTTRS", &psi::PSI_DGTTRS); def("DHGEQZ", &psi::PSI_DHGEQZ); def("DHSEIN", &psi::PSI_DHSEIN); def("DHSEQR", &psi::PSI_DHSEQR); def("DORGBR", &psi::PSI_DORGBR); def("DORGHR", &psi::PSI_DORGHR); def("DORGLQ", &psi::PSI_DORGLQ); def("DORGQL", &psi::PSI_DORGQL); def("DORGQR", &psi::PSI_DORGQR); def("DORGRQ", &psi::PSI_DORGRQ); def("DORGTR", &psi::PSI_DORGTR); def("DORMBR", &psi::PSI_DORMBR); def("DORMHR", &psi::PSI_DORMHR); def("DORMLQ", &psi::PSI_DORMLQ); def("DORMQL", &psi::PSI_DORMQL); def("DORMQR", &psi::PSI_DORMQR); def("DORMR3", &psi::PSI_DORMR3); def("DORMRQ", &psi::PSI_DORMRQ); def("DORMRZ", &psi::PSI_DORMRZ); def("DORMTR", &psi::PSI_DORMTR); def("DPBCON", &psi::PSI_DPBCON); def("DPBEQU", &psi::PSI_DPBEQU); def("DPBRFS", &psi::PSI_DPBRFS); def("DPBSTF", &psi::PSI_DPBSTF); def("DPBSV", &psi::PSI_DPBSV); def("DPBSVX", &psi::PSI_DPBSVX); def("DPBTRF", &psi::PSI_DPBTRF); def("DPBTRS", &psi::PSI_DPBTRS); def("DPOCON", &psi::PSI_DPOCON); def("DPOEQU", &psi::PSI_DPOEQU); def("DPORFS", &psi::PSI_DPORFS); def("DPOSV", &psi::PSI_DPOSV); def("DPOSVX", &psi::PSI_DPOSVX); def("DPOTRF", &psi::PSI_DPOTRF); def("DPOTRI", &psi::PSI_DPOTRI); def("DPOTRS", &psi::PSI_DPOTRS); def("DPTCON", &psi::PSI_DPTCON); def("DPTEQR", &psi::PSI_DPTEQR); def("DPTRFS", &psi::PSI_DPTRFS); def("DPTSV", &psi::PSI_DPTSV); def("DPTSVX", &psi::PSI_DPTSVX); def("DPTTRF", &psi::PSI_DPTTRF); def("DPTTRS", &psi::PSI_DPTTRS); def("DSBEV", &psi::PSI_DSBEV); def("DSBEVD", &psi::PSI_DSBEVD); def("DSBEVX", &psi::PSI_DSBEVX); def("DSBGST", &psi::PSI_DSBGST); def("DSBGV", &psi::PSI_DSBGV); def("DSBGVD", &psi::PSI_DSBGVD); def("DSBGVX", &psi::PSI_DSBGVX); def("DSBTRD", &psi::PSI_DSBTRD); def("DSGESV", &psi::PSI_DSGESV); def("DSTEBZ", &psi::PSI_DSTEBZ); def("DSTEDC", &psi::PSI_DSTEDC); def("DSTEGR", &psi::PSI_DSTEGR); def("DSTEIN", &psi::PSI_DSTEIN); def("DSTEQR", &psi::PSI_DSTEQR); def("DSTERF", &psi::PSI_DSTERF); def("DSTEV", &psi::PSI_DSTEV); def("DSTEVD", &psi::PSI_DSTEVD); def("DSTEVR", &psi::PSI_DSTEVR); def("DSTEVX", &psi::PSI_DSTEVX); def("DSYCON", &psi::PSI_DSYCON); def("DSYGST", &psi::PSI_DSYGST); def("DSYGV", &psi::PSI_DSYGV); def("DSYGVD", &psi::PSI_DSYGVD); def("DSYGVX", &psi::PSI_DSYGVX); def("DSYRFS", &psi::PSI_DSYRFS); def("DSYTRD", &psi::PSI_DSYTRD); def("DSYTRF", &psi::PSI_DSYTRF); def("DSYTRI", &psi::PSI_DSYTRI); def("DSYTRS", &psi::PSI_DSYTRS); def("DTBCON", &psi::PSI_DTBCON); def("DTBRFS", &psi::PSI_DTBRFS); def("DTBTRS", &psi::PSI_DTBTRS); def("DTGEVC", &psi::PSI_DTGEVC); def("DTGEXC", &psi::PSI_DTGEXC); def("DTGSEN", &psi::PSI_DTGSEN); def("DTGSJA", &psi::PSI_DTGSJA); def("DTGSNA", &psi::PSI_DTGSNA); def("DTGSYL", &psi::PSI_DTGSYL); def("DTRCON", &psi::PSI_DTRCON); def("DTREVC", &psi::PSI_DTREVC); def("DTREXC", &psi::PSI_DTREXC); def("DTRRFS", &psi::PSI_DTRRFS); def("DTRSEN", &psi::PSI_DTRSEN); def("DTRSNA", &psi::PSI_DTRSNA); def("DTRSYL", &psi::PSI_DTRSYL); def("DTRTRI", &psi::PSI_DTRTRI); def("DTRTRS", &psi::PSI_DTRTRS); def("DTZRQF", &psi::PSI_DTZRQF); def("DTZRZF", &psi::PSI_DTZRZF);

void export_cubeprop ( py::module &  )
void export_efp ( py::module &  )
void export_fock ( py::module &  )
void export_functional ( py::module &  )
void export_mints ( py::module &  )
void export_misc ( py::module &  )
void export_oeprop ( py::module &  )
void export_options ( py::module &  )
void export_plugins ( py::module &  )
void export_psio ( py::module &  )
void export_wavefunction ( py::module &  )

CIWavefunction data

int for_rtl_finish_ ( )
void for_rtl_init_ ( int *  ,
char **   
)
int for_set_reentrancy ( int *  )
void psi4_python_module_finalize ( )
bool psi4_python_module_initialize ( )
void py_be_quiet ( )
void py_close_outfile ( )
void py_flush_outfile ( )
std::string py_get_outfile_name ( )
SharedWavefunction py_psi_adc ( SharedWavefunction  ref_wfn)
std::vector<SharedMatrix> py_psi_atomic_displacements ( std::shared_ptr< Molecule mol)
double py_psi_ccdensity ( SharedWavefunction  ref_wfn)
SharedWavefunction py_psi_ccenergy ( SharedWavefunction  ref_wfn)
double py_psi_cceom ( SharedWavefunction  ref_wfn)
void py_psi_cchbar ( SharedWavefunction  ref_wfn)
SharedWavefunction py_psi_cclambda ( SharedWavefunction  ref_wfn)
double py_psi_ccresponse ( SharedWavefunction  ref_wfn)
void py_psi_cctransort ( SharedWavefunction  ref_wfn)
double py_psi_cctriples ( SharedWavefunction  ref_wfn)
void py_psi_clean ( )
void py_psi_clean_options ( )
void py_psi_clean_variable_map ( )
SharedWavefunction py_psi_dcft ( SharedWavefunction  ref_wfn)
SharedWavefunction py_psi_detci ( SharedWavefunction  ref_wfn)
SharedWavefunction py_psi_dfmp2 ( SharedWavefunction  ref_wfn)
SharedWavefunction py_psi_dfocc ( SharedWavefunction  ref_wfn)
SharedMatrix py_psi_displace_atom ( SharedMatrix  geom,
const int  atom,
const int  coord,
const int  sign,
const double  disp_size 
)
double py_psi_dmrg ( SharedWavefunction  ref_wfn)
std::shared_ptr<psi::efp::EFP> py_psi_efp_init ( )
SharedMatrix py_psi_fd_1_0 ( std::shared_ptr< Molecule mol,
const py::list &  energies 
)
SharedMatrix py_psi_fd_freq_0 ( std::shared_ptr< Molecule mol,
const py::list &  energies,
int  irrep 
)
SharedMatrix py_psi_fd_freq_1 ( std::shared_ptr< Molecule mol,
const py::list &  grads,
int  irrep 
)
std::vector<SharedMatrix> py_psi_fd_geoms_1_0 ( std::shared_ptr< Molecule mol)
std::vector<SharedMatrix> py_psi_fd_geoms_freq_0 ( std::shared_ptr< Molecule mol,
int  irrep 
)
std::vector<SharedMatrix> py_psi_fd_geoms_freq_1 ( std::shared_ptr< Molecule mol,
int  irrep 
)
SharedWavefunction py_psi_fnocc ( SharedWavefunction  ref_wfn)
double py_psi_gdma ( SharedWavefunction  ref_wfn,
const std::string &  datfilename 
)
std::shared_ptr<psi::efp::EFP> py_psi_get_active_efp ( )
std::shared_ptr<Molecule> py_psi_get_active_molecule ( )
SharedMatrix py_psi_get_array_variable ( const std::string &  key)
std::shared_ptr<Vector> py_psi_get_atomic_point_charges ( )
std::shared_ptr<Vector> py_psi_get_frequencies ( )
py::object py_psi_get_global_option ( std::string const &  key)
std::vector<std::string> py_psi_get_global_option_list ( )
SharedMatrix py_psi_get_gradient ( )
std::shared_ptr<Molecule> py_psi_get_legacy_molecule ( )
py::object py_psi_get_local_option ( std::string const &  module,
std::string const &  key 
)
size_t py_psi_get_memory ( )
int py_psi_get_n_threads ( )
py::object py_psi_get_option ( std::string const &  module,
std::string const &  key 
)
Options& py_psi_get_options ( )
double py_psi_get_variable ( const std::string &  key)
char const* py_psi_git_version ( )
bool py_psi_has_global_option_changed ( std::string const &  key)
bool py_psi_has_local_option_changed ( std::string const &  module,
std::string const &  key 
)
bool py_psi_has_option_changed ( std::string const &  module,
std::string const &  key 
)
bool py_psi_has_variable ( const std::string &  key)
std::shared_ptr<Wavefunction> py_psi_legacy_wavefunction ( )
SharedWavefunction py_psi_libfock ( SharedWavefunction  ref_wfn)
SharedWavefunction py_psi_mcscf ( SharedWavefunction  ref_wfn)
PsiReturnType py_psi_mrcc_generate_input ( SharedWavefunction  ref_wfn,
const py::dict &  level 
)
PsiReturnType py_psi_mrcc_load_densities ( SharedWavefunction  ref_wfn,
const py::dict &  level 
)
SharedWavefunction py_psi_occ ( SharedWavefunction  ref_wfn)
void py_psi_opt_clean ( void  )
bool py_psi_option_exists_in_module ( std::string const &  module,
std::string const &  key 
)
int py_psi_optking ( )
void py_psi_plugin_close_all ( )

Python interface for closing all plugins.

Python:
    plugin_close_all()
void py_psi_prepare_options_for_module ( std::string const &  name)
void py_psi_print_global_options ( )
void py_psi_print_options ( )
void py_psi_print_out ( std::string  s)
void py_psi_print_variable_map ( )
double py_psi_psimrcc ( SharedWavefunction  ref_wfn)
std::map<std::string, SharedMatrix> py_psi_return_array_variable_map ( )
std::map<std::string, double> py_psi_return_variable_map ( )
void py_psi_revoke_global_option_changed ( std::string const &  key)
void py_psi_revoke_local_option_changed ( std::string const &  module,
std::string const &  key 
)
double py_psi_sapt ( SharedWavefunction  Dimer,
SharedWavefunction  MonomerA,
SharedWavefunction  MonomerB 
)
void py_psi_scatter ( std::shared_ptr< Molecule molecule,
double  step,
py::list  dip_polar_list,
py::list  opt_rot_list,
py::list  dip_quad_polar_list 
)
SharedMatrix py_psi_scfgrad ( SharedWavefunction  ref_wfn)
SharedMatrix py_psi_scfhess ( SharedWavefunction  ref_wfn)
void py_psi_set_active_molecule ( std::shared_ptr< Molecule molecule)
void py_psi_set_array_variable ( const std::string &  key,
SharedMatrix  val 
)
void py_psi_set_frequencies ( std::shared_ptr< Vector freq)
bool py_psi_set_global_option_array ( std::string const &  key,
py::list  values,
DataType entry = NULL 
)
bool py_psi_set_global_option_array_wrapper ( std::string const &  key,
py::list  values 
)
bool py_psi_set_global_option_double ( std::string const &  key,
double  value 
)
bool py_psi_set_global_option_int ( std::string const &  key,
int  value 
)
bool py_psi_set_global_option_string ( std::string const &  key,
std::string const &  value 
)
void py_psi_set_gradient ( SharedMatrix  grad)
void py_psi_set_legacy_molecule ( std::shared_ptr< Molecule legacy_molecule)
void py_psi_set_legacy_wavefunction ( SharedWavefunction  wfn)
bool py_psi_set_local_option_array ( std::string const &  module,
std::string const &  key,
const py::list &  values,
DataType entry = NULL 
)
bool py_psi_set_local_option_array_wrapper ( std::string const &  module,
std::string const &  key,
py::list  values 
)
bool py_psi_set_local_option_double ( std::string const &  module,
std::string const &  key,
double  value 
)
bool py_psi_set_local_option_int ( std::string const &  module,
std::string const &  key,
int  value 
)
void py_psi_set_local_option_python ( const std::string &  key,
py::object &  obj 
)
bool py_psi_set_local_option_string ( std::string const &  module,
std::string const &  key,
std::string const &  value 
)
void py_psi_set_memory ( size_t  mem,
bool  quiet 
)
void py_psi_set_n_threads ( size_t  nthread,
bool  quiet 
)
void py_psi_set_parent_symmetry ( std::string  pg)
void py_psi_set_variable ( const std::string &  key,
double  val 
)
double py_psi_thermo ( SharedWavefunction  ref_wfn,
SharedVector  vib_freqs 
)
std::string py_psi_top_srcdir ( )
char const* py_psi_version ( )
void py_reopen_outfile ( )
PYBIND11_PLUGIN ( core  )
bool specifies_convergence ( std::string const &  key)
Returns
whether key describes a convergence threshold or not
std::string to_upper ( const std::string &  key)

Variable Documentation

std::map<std::string, plugin_info> plugins