MADNESS 0.10.1
Macros | Typedefs | Functions | Variables
helium_exact.cc File Reference

Solves the two-particle system exactly. More...

#include <madness/misc/info.h>
#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include <madness/mra/funcplot.h>
#include <madness/mra/lbdeux.h>
#include <iostream>
#include <madness/chem/SCF.h>
#include <madness/chem/nemo.h>
#include <madness/chem/correlationfactor.h>
#include <madness/chem/electronic_correlation_factor.h>
#include "madness/mra/commandlineparser.h"
Include dependency graph for helium_exact.cc:

Macros

#define WITH_G12
 

Typedefs

typedef std::shared_ptr< NuclearCorrelationFactorncf_ptr
 

Functions

real_function_6d apply_U_ecf (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf)
 
real_function_6d apply_U_mix (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf, const ncf_ptr &ncf)
 
real_function_6d apply_U_ncf (World &world, const real_function_6d &psi, const ncf_ptr &ncf)
 
real_function_6d apply_V (World &world, const real_function_6d &psi, const SCF &calc)
 
double compute_energy (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf, const ncf_ptr &ncf, const real_function_3d &vnuc)
 compute the energy using the reconstructed wave function
 
double compute_energy_with_U (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf, const ncf_ptr &ncf, const real_function_6d &twoVpsi)
 compute the energy using the regularization
 
real_function_6d compute_R2f2_psi (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf, const ncf_ptr &ncf)
 compute R_12^2f_12^2|psi>
 
void load (World &world, real_function_6d &f, std::string filename)
 
int main (int argc, char **argv)
 
real_function_6d reconstruct_psi (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf, const ncf_ptr &ncf)
 reconstruct the full wave function
 
void save (World &world, const real_function_6d &f, std::string filename)
 
void test_U_el (World &world, const real_function_6d &psi, const CorrelationFactor2 &ecf)
 the electronic U potential is U -1/r12 = f^-1 [T, f] = f^-1 T f - T
 

Variables

static double bsh_eps = 1.e-8
 
static double lo = 1.e-8
 

Detailed Description

Solves the two-particle system exactly.

Macro Definition Documentation

◆ WITH_G12

#define WITH_G12

Typedef Documentation

◆ ncf_ptr

typedef std::shared_ptr<NuclearCorrelationFactor> ncf_ptr

Function Documentation

◆ apply_U_ecf()

real_function_6d apply_U_ecf ( World world,
const real_function_6d psi,
const CorrelationFactor2 &  ecf 
)

References psi().

Referenced by main(), and test_U_el().

◆ apply_U_mix()

real_function_6d apply_U_mix ( World world,
const real_function_6d psi,
const CorrelationFactor2 &  ecf,
const ncf_ptr ncf 
)

◆ apply_U_ncf()

real_function_6d apply_U_ncf ( World world,
const real_function_6d psi,
const ncf_ptr ncf 
)

◆ apply_V()

real_function_6d apply_V ( World world,
const real_function_6d psi,
const SCF calc 
)

◆ compute_energy()

double compute_energy ( World world,
const real_function_6d psi,
const CorrelationFactor2 &  ecf,
const ncf_ptr ncf,
const real_function_3d vnuc 
)

◆ compute_energy_with_U()

double compute_energy_with_U ( World world,
const real_function_6d psi,
const CorrelationFactor2 &  ecf,
const ncf_ptr ncf,
const real_function_6d twoVpsi 
)

compute the energy using the regularization

Returns
the energy expectation value <E> = < psi | R2f2 (T+U) | psi >

References compute_R2f2_psi(), energy, madness::inner(), norm(), madness::print(), psi(), and madness::World::rank().

Referenced by main().

◆ compute_R2f2_psi()

real_function_6d compute_R2f2_psi ( World world,
const real_function_6d psi,
const CorrelationFactor2 &  ecf,
const ncf_ptr ncf 
)

◆ load()

void load ( World world,
real_function_6d f,
std::string  filename 
)

References madness::f, and madness::filename.

Referenced by main().

◆ main()

int main ( int  argc,
char **  argv 
)

◆ reconstruct_psi()

real_function_6d reconstruct_psi ( World world,
const real_function_6d psi,
const CorrelationFactor2 &  ecf,
const ncf_ptr ncf 
)

◆ save()

void save ( World world,
const real_function_6d f,
std::string  filename 
)

References madness::f, and madness::filename.

Referenced by main().

◆ test_U_el()

void test_U_el ( World world,
const real_function_6d psi,
const CorrelationFactor2 &  ecf 
)

Variable Documentation

◆ bsh_eps

double bsh_eps = 1.e-8
static

◆ lo

double lo = 1.e-8
static