DFcode/distpm.cc File Reference

#include <madness/mra/mra.h>
#include <madness/mra/lbdeux.h>
#include <madness/world/world.h>
#include <madness/misc/ran.h>
#include <madness/tensor/tensor.h>
#include <madness/tensor/systolic.h>
#include <utility>
#include <vector>

Include dependency graph for DFcode/distpm.cc:

Typedefs
typedef Tensor< double >	tensorT
typedef Function< double, 3 >	functionT
typedef std::vector< functionT >	vecfuncT

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...
template<typename T , std::size_t NDIM>
void	matrix_inner (DistributedMatrix< T > &A, const std::vector< Function< T, NDIM > > &f, const std::vector< Function< T, NDIM > > &g, bool sym=false)
tensorT	distributed_localize_PM (World &world, const vecfuncT &mo, const vecfuncT &ao, const std::vector< int > &set, const std::vector< int > &at_to_bf, const std::vector< int > &at_nbf, const double thresh=1e-9, const double thetamax=0.5, const bool randomize=true, const bool doprint=false)

Typedef Documentation

typedef Function<double,3> functionT

typedef Tensor<double> tensorT

typedef std::vector<functionT> vecfuncT

Function Documentation

tensorT distributed_localize_PM	(	World &	world,
		const vecfuncT &	mo,
		const vecfuncT &	ao,
		const std::vector< int > &	set,
		const std::vector< int > &	at_to_bf,
		const std::vector< int > &	at_nbf,
		const double	thresh = 1e-9,
		const double	thetamax = 0.5,
		const bool	randomize = true,
		const bool	doprint = false
	)

References a(), madness::concatenate_rows(), madness::copy(), madness::DistributedMatrix< T >::copy_to_replicated(), madness::DistributedMatrix< T >::extract_columns(), madness::DistributedMatrix< T >::fill_identity(), madness::matrix_inner(), and madness::transpose().

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)

template<typename T , std::size_t NDIM>

void matrix_inner	(	DistributedMatrix< T > &	A,
		const std::vector< Function< T, NDIM > > &	f,
		const std::vector< Function< T, NDIM > > &	g,
		bool	sym = false
	)

References madness::DistributedMatrix< T >::coldim(), madness::DistributedMatrix< T >::copy_from_replicated_patch(), madness::f, madness::g, madness::DistributedMatrix< T >::get_world(), m, madness::matrix_inner(), mpfr::min(), and madness::DistributedMatrix< T >::rowdim().

Referenced by kinetic_energy_matrix(), kinetic_energy_matrix2(), kinetic_energy_matrix_slow(), and MolecularSystem::load().