MADNESS  0.10.1
Public Member Functions | Private Attributes | List of all members
MiniDFT Class Reference
Collaboration diagram for MiniDFT:
Collaboration graph
[legend]

Public Member Functions

 MiniDFT (double thresh, int kwavelet, int truncate_mode, double boxsize, const Molecule &molecule)
 
vector_real_function_3d apply_potential (World &world, const real_function_3d &potential, const vector_real_function_3d &psi)
 
void doit (World &world)
 
real_tensor kinetic_energy_matrix (World &world, const vector_real_function_3d &v)
 
vector< poperatorTmake_bsh_operators (World &world, const real_tensor &evals, double shift)
 
real_function_3d make_coulomb_potential (World &world, const real_function_3d &rho)
 
real_function_3d make_density (World &world, const vector_real_function_3d &v)
 
real_function_3d make_lda_potential (World &world, const real_function_3d &rho)
 
vector_real_function_3d makeao (World &world, const Molecule &molecule)
 
template<typename Q >
void orthogonalize (World &world, std::vector< Function< Q, 3 > > &psi)
 
vector_real_function_3d update (World &world, const vector_real_function_3d &psi, vector_real_function_3d &vpsi, const real_tensor &e, int iter, double &ravg)
 

Private Attributes

AtomicBasisSet aobasis
 
BoysLocalization boys
 
Molecule molecule
 
XCfunctional xc
 

Constructor & Destructor Documentation

◆ MiniDFT()

MiniDFT::MiniDFT ( double  thresh,
int  kwavelet,
int  truncate_mode,
double  boxsize,
const Molecule molecule 
)
inline

Member Function Documentation

◆ apply_potential()

vector_real_function_3d MiniDFT::apply_potential ( World world,
const real_function_3d potential,
const vector_real_function_3d psi 
)
inline

◆ doit()

void MiniDFT::doit ( World world)
inline

◆ kinetic_energy_matrix()

real_tensor MiniDFT::kinetic_energy_matrix ( World world,
const vector_real_function_3d v 
)
inline

◆ make_bsh_operators()

vector<poperatorT> MiniDFT::make_bsh_operators ( World world,
const real_tensor evals,
double  shift 
)
inline

◆ make_coulomb_potential()

real_function_3d MiniDFT::make_coulomb_potential ( World world,
const real_function_3d rho 
)
inline

◆ make_density()

real_function_3d MiniDFT::make_density ( World world,
const vector_real_function_3d v 
)
inline

◆ make_lda_potential()

real_function_3d MiniDFT::make_lda_potential ( World world,
const real_function_3d rho 
)
inline

References madness::copy().

◆ makeao()

vector_real_function_3d MiniDFT::makeao ( World world,
const Molecule molecule 
)
inline

◆ orthogonalize()

template<typename Q >
void MiniDFT::orthogonalize ( World world,
std::vector< Function< Q, 3 > > &  psi 
)
inline

◆ update()

vector_real_function_3d MiniDFT::update ( World world,
const vector_real_function_3d psi,
vector_real_function_3d vpsi,
const real_tensor e,
int  iter,
double &  ravg 
)
inline

Member Data Documentation

◆ aobasis

AtomicBasisSet MiniDFT::aobasis
private

◆ boys

BoysLocalization MiniDFT::boys
private

◆ molecule

Molecule MiniDFT::molecule
private

◆ xc

XCfunctional MiniDFT::xc
private

The documentation for this class was generated from the following file: