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

Typedefs
typedef std::shared_ptr< real_convolution_3d >	poperatorT

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  )

extern

Referenced by BoysLocalization::operator()().

drot3()

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

References a, b, c, and madness::nonlinear_vector_solver().

Referenced by BoysLocalization::operator()().

main()

int main	(	int	argc,
		char **	argv
	)

References madness::Molecule::add_atom(), SafeMPI::COMM_WORLD, e(), madness::initialize(), kwavelet, L, molecule, madness::nonlinear_vector_solver(), madness::Molecule::orient(), madness::Molecule::print(), madness::startup(), thresh, and truncate_mode.

Variable Documentation

at_nbf

std::vector<int> at_nbf

static

Referenced by AtomicBasisSet::atoms_to_bfn(), madness::AtomicBasisSet::atoms_to_bfn(), madness::distributed_localize_PM(), and MiniDFT::makeao().

at_to_bf

std::vector<int> at_to_bf

static

Referenced by AtomicBasisSet::atoms_to_bfn(), madness::AtomicBasisSet::atoms_to_bfn(), madness::distributed_localize_PM(), and MiniDFT::makeao().

twopi

const double twopi = 2.0*constants::pi

static

Referenced by phi_bsh_func3d(), phi_initial_guess3D(), rho_bsh_func3d(), V_cosine1D(), V_cosine3D(), and V_cosine3D_sep().