MADNESS  0.10.1
Classes | Typedefs | Functions | Variables
preal.cc File Reference
#include <madness/mra/mra.h>
#include <madness/tensor/solvers.h>
#include <madness/external/tinyxml/tinyxml.h>
#include <madness/world/worldmem.h>
#include <madness/chem/molecule.h>
#include <madness/chem/molecularbasis.h>
#include <madness/chem/xcfunctional.h>
#include <madness/chem/gth_pseudopotential.h>
#include "wst_functional.h"
Include dependency graph for preal.cc:

Classes

class  AtomicBasisFunctor< Q >
 
struct  BoysLocalization
 
class  DipoleFunctor
 A MADNESS functor to compute either x, y, or z. More...
 
class  MiniDFT
 
class  MolecularGuessDensityFunctor
 
class  MolecularPotentialFunctor
 
class  NuclearDensityFunctor
 

Typedefs

typedef std::shared_ptr< real_convolution_3dpoperatorT
 

Functions

void drot (long n, double *MADNESS_RESTRICT a, double *MADNESS_RESTRICT b, double s, double c, long inc)
 
void drot3 (long n, double *MADNESS_RESTRICT a, double *MADNESS_RESTRICT b, double s, double c, long inc)
 
int main (int argc, char **argv)
 

Variables

static std::vector< int > at_nbf
 
static std::vector< int > at_to_bf
 
static const double twopi = 2.0*constants::pi
 

Typedef Documentation

◆ poperatorT

typedef std::shared_ptr<real_convolution_3d> poperatorT

Function Documentation

◆ drot()

void drot ( long  n,
double *MADNESS_RESTRICT  a,
double *MADNESS_RESTRICT  b,
double  s,
double  c,
long  inc 
)

◆ drot3()

void drot3 ( long  n,
double *MADNESS_RESTRICT  a,
double *MADNESS_RESTRICT  b,
double  s,
double  c,
long  inc 
)

References a, b, and c.

Referenced by BoysLocalization::operator()().

◆ main()

int main ( int  argc,
char **  argv 
)

Variable Documentation

◆ at_nbf

std::vector<int> at_nbf
static

◆ at_to_bf

std::vector<int> at_to_bf
static

◆ twopi

const double twopi = 2.0*constants::pi
static