Psi4
Functions
psi::dft_integrators Namespace Reference

Functions

std::vector< double > rks_quadrature_integrate (std::shared_ptr< BlockOPoints > block, std::shared_ptr< SuperFunctional > fworker, std::shared_ptr< PointFunctions > pworker)
 
void rks_integrator (std::shared_ptr< BlockOPoints > block, std::shared_ptr< SuperFunctional > fworker, std::shared_ptr< PointFunctions > pworker, SharedMatrix V, int ansatz=-1)
 
void 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)
 

Function Documentation

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 
)
inline
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 
)
inline
std::vector<double> psi::dft_integrators::rks_quadrature_integrate ( std::shared_ptr< BlockOPoints >  block,
std::shared_ptr< SuperFunctional >  fworker,
std::shared_ptr< PointFunctions >  pworker 
)
inline