MADNESS
0.10.1
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#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"
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_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 std::shared_ptr<real_convolution_3d> poperatorT |
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 | ||
) |
Referenced by BoysLocalization::operator()().
int main | ( | int | argc, |
char ** | argv | ||
) |
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Referenced by phi_bsh_func3d(), phi_initial_guess3D(), rho_bsh_func3d(), V_cosine1D(), V_cosine3D(), and V_cosine3D_sep().