preal.cc File Reference

#include <madness/mra/mra.h>
#include <madness/tensor/solvers.h>
#include <madness/tinyxml/tinyxml.h>
#include <chem/molecule.h>
#include <chem/molecularbasis.h>
#include <chem/xcfunctional.h>
#include <chem/gth_pseudopotential.h>
#include "wst_functional.h"

Include dependency graph for preal.cc:

Typedefs
typedef std::shared_ptr < real_convolution_3d >	poperatorT

Functions
void	drot (long n, double *restrict a, double *restrict b, double s, double c, long inc)
	Simple (?) version of BLAS-1 DROT(N, DX, INCX, DY, INCY, DC, DS) More...
void	drot3 (long n, double *restrict a, double *restrict b, double s, double c, long inc)
int	main (int argc, char **argv)

Typedef Documentation

typedef std::shared_ptr<real_convolution_3d> poperatorT

Function Documentation

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

Simple (?) version of BLAS-1 DROT(N, DX, INCX, DY, INCY, DC, DS)

Referenced by madness::LocalizeBoys< T >::kernel(), SCF::localize_boys(), SCF::localize_PM_task_kernel(), and main().

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

int main	(	int	argc,
		char **	argv
	)

References madness::Molecule::add_atom(), SafeMPI::COMM_WORLD, madness::initialize(), L, madness::Molecule::orient(), madness::Molecule::print(), madness::Molecule::set_eprec(), and madness::startup().