MADNESS  0.10.1
Typedefs | Functions | Variables
newsolver_lda.cc File Reference
#include <type_traits>
#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include <madness/mra/nonlinsol.h>
#include <madness/mra/lbdeux.h>
#include <madness/mra/qmprop.h>
#include <madness/misc/misc.h>
#include <madness/misc/ran.h>
#include <madness/tensor/systolic.h>
#include <madness/tensor/solvers.h>
#include <madness/tensor/elem.h>
#include <madness/chem/xcfunctional.h>
#include <madness/mra/legendre.h>
Include dependency graph for newsolver_lda.cc:

Typedefs

typedef Function< std::complex< double >, 3 > complex_functionT
 
typedef Convolution1D< double_complexcomplex_operatorT
 
typedef Vector< double, 3 > coordT
 
typedef std::vector< complex_functionTcvecfuncT
 
typedef FunctionFactory< double, 3 > factoryT
 
typedef Function< double, 3 > functionT
 
typedef std::shared_ptr< FunctionFunctorInterface< double, 3 > > functorT
 
typedef SeparatedConvolution< double, 3 > operatorT
 
typedef std::pair< vecfuncT, vecfuncTpairvecfuncT
 
typedef std::shared_ptr< WorldDCPmapInterface< Key< 3 > > > pmapT
 
typedef std::shared_ptr< operatorTpoperatorT
 
typedef std::vector< pairvecfuncTsubspaceT
 
typedef Tensor< double > tensorT
 
typedef std::vector< functionTvecfuncT
 

Functions

static double guess (const coord_3d &r)
 
double iterate_excite (World &world, NonlinearSolver &solver, functionT &V, functionT &psi, functionT &dpsi, double &eps, functionT &ri)
 
double iterate_ground (World &world, NonlinearSolver &solver, functionT &V, functionT &psi, double &eps)
 
int main (int argc, char **argv)
 
double make_dft_energy (World &world, const vecfuncT &vf, int ispin)
 
functionT make_dft_kernel (World &world, const vecfuncT &vf, int ispin, int what)
 
functionT make_dft_potential (World &world, const vecfuncT &vf, int ispin, int what)
 
double rifunction (const coord_3d &r)
 
static double V (const coord_3d &r)
 

Variables

std::vector< std::shared_ptr< real_derivative_3d > > gradop
 
static const long k = 8
 
static const double L = 50.0
 
static const int maxiter =10
 
static const int maxiterp =10
 
static const double thresh = 1e-5
 
XCfunctional xc
 

Typedef Documentation

◆ complex_functionT

typedef Function<std::complex<double>,3> complex_functionT

◆ complex_operatorT

◆ coordT

typedef Vector<double,3> coordT

◆ cvecfuncT

typedef std::vector<complex_functionT> cvecfuncT

◆ factoryT

typedef FunctionFactory<double,3> factoryT

◆ functionT

typedef Function<double,3> functionT

◆ functorT

typedef std::shared_ptr< FunctionFunctorInterface<double,3> > functorT

◆ operatorT

typedef SeparatedConvolution<double,3> operatorT

◆ pairvecfuncT

typedef std::pair<vecfuncT,vecfuncT> pairvecfuncT

◆ pmapT

typedef std::shared_ptr< WorldDCPmapInterface< Key<3> > > pmapT

◆ poperatorT

typedef std::shared_ptr<operatorT> poperatorT

◆ subspaceT

typedef std::vector<pairvecfuncT> subspaceT

◆ tensorT

typedef Tensor<double> tensorT

◆ vecfuncT

typedef std::vector<functionT> vecfuncT

Function Documentation

◆ guess()

static double guess ( const coord_3d r)
static

References e().

Referenced by main().

◆ iterate_excite()

double iterate_excite ( World world,
NonlinearSolver solver,
functionT V,
functionT psi,
functionT dpsi,
double &  eps,
functionT ri 
)

◆ iterate_ground()

double iterate_ground ( World world,
NonlinearSolver solver,
functionT V,
functionT psi,
double &  eps 
)

◆ main()

int main ( int  argc,
char **  argv 
)

◆ make_dft_energy()

double make_dft_energy ( World world,
const vecfuncT vf,
int  ispin 
)

References madness::Function< T, NDIM >::trace(), and xc.

Referenced by main().

◆ make_dft_kernel()

functionT make_dft_kernel ( World world,
const vecfuncT vf,
int  ispin,
int  what 
)

References xc.

Referenced by iterate_excite().

◆ make_dft_potential()

functionT make_dft_potential ( World world,
const vecfuncT vf,
int  ispin,
int  what 
)

References xc.

Referenced by main().

◆ rifunction()

double rifunction ( const coord_3d r)

Referenced by main().

◆ V()

static double V ( const coord_3d r)
static

References e().

Referenced by iterate_excite(), iterate_ground(), and main().

Variable Documentation

◆ gradop

std::vector< std::shared_ptr<real_derivative_3d> > gradop

Referenced by main().

◆ k

const long k = 8
static

Referenced by main().

◆ L

const double L = 50.0
static

Referenced by main().

◆ maxiter

const int maxiter =10
static

Referenced by main().

◆ maxiterp

const int maxiterp =10
static

Referenced by main().

◆ thresh

const double thresh = 1e-5
static

Referenced by main().

◆ xc