Psi4
Functions
export_mints.cc File Reference
#include <pybind11/stl.h>
#include <pybind11/numpy.h>
#include <pybind11/pytypes.h>
#include <pybind11/stl_bind.h>
#include "psi4/libmints/basisset.h"
#include "psi4/libmints/deriv.h"
#include "psi4/libmints/twobody.h"
#include "psi4/libmints/integralparameters.h"
#include "psi4/libmints/orbitalspace.h"
#include "psi4/libmints/local.h"
#include "psi4/libmints/vector3.h"
#include "psi4/libmints/pointgrp.h"
#include "psi4/libmints/extern.h"
#include "psi4/libmints/sobasis.h"
#include "psi4/libmints/petitelist.h"
#include "psi4/libmints/integral.h"
#include "psi4/libmints/sointegral_onebody.h"
#include "psi4/libmints/sointegral_twobody.h"
#include "psi4/libmints/mintshelper.h"
#include "psi4/libmints/multipolesymmetry.h"
#include "psi4/libmints/eri.h"
#include "psi4/libmints/molecule.h"
#include "psi4/libmints/3coverlap.h"
#include "psi4/libmints/pseudospectral.h"
#include "psi4/libmints/oeprop.h"
#include "psi4/libmints/nabla.h"
#include "psi4/libmints/electrostatic.h"
#include "psi4/libmints/potential.h"
#include "psi4/libmints/kinetic.h"
#include "psi4/libmints/factory.h"
#include "psi4/libmints/writer.h"
#include "psi4/libmints/corrtab.h"
#include "psi4/libmints/electricfield.h"
#include "psi4/libmints/tracelessquadrupole.h"
#include "psi4/libmints/angularmomentum.h"
#include "psi4/libmints/multipoles.h"
#include "psi4/libmints/quadrupole.h"
#include "psi4/libmints/dipole.h"
#include "psi4/libmints/overlap.h"
#include <string>

Functions

std::shared_ptr< BasisSetconstruct_basisset_from_pydict (const std::shared_ptr< Molecule > &mol, py::dict &pybs, const int forced_puream)
 
void export_mints (py::module &m)
 

Function Documentation

std::shared_ptr<BasisSet> construct_basisset_from_pydict ( const std::shared_ptr< Molecule > &  mol,
py::dict &  pybs,
const int  forced_puream 
)

Returns a new basis set object Constructs a basis set from the parsed information

Parameters
molPsi4 molecule
py::dictPython dictionary containing the basis information
forced_pureamForce puream or not
void export_mints ( py::module &  m)