DFcode/mcpfit.cc File Reference

#include <madness/mra/mra.h>
#include <madness/tensor/solvers.h>
#include <moldft/corepotential.h>
#include <iostream>
#include <iomanip>
#include <set>
#include <cstdio>

Include dependency graph for DFcode/mcpfit.cc:

Typedefs
typedef std::shared_ptr < WorldDCPmapInterface< Key< 3 > > >	pmapT
typedef Vector< double, 3 >	coordT
typedef std::shared_ptr < FunctionFunctorInterface < double, 3 > >	functorT
typedef Function< double, 3 >	functionT
typedef vector< functionT >	vecfuncT
typedef Tensor< double >	tensorT
typedef FunctionFactory < double, 3 >	factoryT
typedef SeparatedConvolution < double, 3 >	operatorT
typedef std::shared_ptr < operatorT >	poperatorT

Functions
void	START_TIMER (World &world)
void	END_TIMER (World &world, const char *msg)
double	mask1 (double x)
double	mask3 (const coordT &ruser)
tensorT	Q3 (const tensorT &s)
	Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors. More...
void	print (const tensorT &t)
int	main (int argc, char **argv)

Typedef Documentation

typedef Vector<double,3> coordT

typedef FunctionFactory<double,3> factoryT

typedef Function<double,3> functionT

typedef std::shared_ptr< FunctionFunctorInterface<double,3> > functorT

typedef SeparatedConvolution<double,3> operatorT

typedef std::shared_ptr< WorldDCPmapInterface< Key<3> > > pmapT

typedef std::shared_ptr<operatorT> poperatorT

typedef Tensor<double> tensorT

typedef vector<functionT> vecfuncT

Function Documentation

void END_TIMER	(	World &	world,
		const char *	msg
	)

References madness::World::rank(), and madness::wall_time().

int main	(	int	argc,
		char **	argv
	)

References madness::CorePotential::alpha, b(), SafeMPI::COMM_WORLD, madness::error(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), madness::print(), madness::print_stats(), and madness::startup().

double mask1 ( double  x )

inline

double mask3

(

const coordT &

ruser

)

References madness::mask1(), and mask3().

Referenced by mask3().

void print

(

const tensorT &

t

)

Referenced by doplotptk(), DFTSolventSolver::ESP(), DFTSolventSolver::Laplace_ESP(), main(), opt(), and ScreenSolventPotential::ScreenReactionPotential().

tensorT Q3

(

const tensorT &

s

)

Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors.

References madness::inner().

void START_TIMER

(

World &

world

)

References madness::WorldGopInterface::fence(), madness::World::gop, and madness::wall_time().