Psi4
Namespaces | Functions
dft_integrators.h File Reference
#include "cubature.h"
#include "points.h"
#include "psi4/libfunctional/LibXCfunctional.h"
#include "psi4/libfunctional/superfunctional.h"
#include "psi4/libqt/qt.h"
#include "psi4/psi4-dec.h"
#include "psi4/libmints/basisset.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libmints/vector.h"
#include <cstdlib>

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Namespaces

 psi
 This is all defined in python.cc initialize.
 
 psi::dft_integrators
 

Functions

std::vector< double > psi::dft_integrators::rks_quadrature_integrate (std::shared_ptr< BlockOPoints > block, std::shared_ptr< SuperFunctional > fworker, std::shared_ptr< PointFunctions > pworker)
 
void psi::dft_integrators::rks_integrator (std::shared_ptr< BlockOPoints > block, std::shared_ptr< SuperFunctional > fworker, std::shared_ptr< PointFunctions > pworker, SharedMatrix V, int ansatz=-1)
 
void psi::dft_integrators::rks_gradient_integrator (std::shared_ptr< BasisSet > primary, std::shared_ptr< BlockOPoints > block, std::shared_ptr< SuperFunctional > fworker, std::shared_ptr< PointFunctions > pworker, SharedMatrix G, SharedMatrix U, int ansatz=-1)