jacob/moldft.cc File Reference

#include <madness/mra/mra.h>
#include <madness/mra/lbdeux.h>
#include <madness/misc/ran.h>
#include <madness/tensor/solvers.h>
#include <ctime>
#include <list>
#include <madness/mra/sdf_shape_3D.h>
#include <madness/mra/funcplot.h>
#include <madness/constants.h>
#include <vector>
#include <examples/molecularmask.h>
#include <jacob/svpe_molecule_colloid.h>
#include <examples/nonlinsol.h>
#include <jacob/molecule.h>
#include <jacob/molecularbasis.h>
#include <jacob/corepotential.h>
#include <jacob/abinitdftsolventsolver.h>
#include <jacob/svpe.h>

Include dependency graph for jacob/moldft.cc:

Classes
class	LevelPmap

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 std::vector< functionT >	vecfuncT
typedef std::pair< vecfuncT, vecfuncT >	pairvecfuncT
typedef std::vector< pairvecfuncT >	subspaceT
typedef Tensor< double >	tensorT
typedef FunctionFactory < double, 3 >	factoryT
typedef SeparatedConvolution < double, 3 >	operatorT
typedef std::shared_ptr < operatorT >	poperatorT
typedef real_function_3d	realfunc
typedef real_derivative_3d	realderiv
typedef real_functor_3d	realfunct

Functions
int	x_rks_s__ (const double *rho, double *f, double *dfdra)
int	c_rks_vwn5__ (const double *rho, double *f, double *dfdra)
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)
void	START_TIMER (World &world)
void	END_TIMER (World &world, const char *msg)
double	mask1 (double x)
double	mask3 (const coordT &ruser)
double	rsquared (const coordT &r)
tensorT	Q3 (const tensorT &s)
	Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors. More...
tensorT	sqrt (const tensorT &s, double tol=1e-8)
	Computes matrix square root (not used any more?) More...
int	main (int argc, char **argv)

Variables
double	ttt
double	sss

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::pair<vecfuncT,vecfuncT> pairvecfuncT

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

typedef std::shared_ptr<operatorT> poperatorT

typedef real_derivative_3d realderiv

typedef real_function_3d realfunc

typedef real_functor_3d realfunct

typedef std::vector<pairvecfuncT> subspaceT

typedef Tensor<double> tensorT

typedef std::vector<functionT> vecfuncT

Function Documentation

int c_rks_vwn5__ ( const double *  rho, double *  f, double *  dfdra  )

inline

References a2, mpfr::atan(), c_b7, madness::c_b7, mpfr::log(), and sqrt().

Referenced by madness::XCfunctional::exc(), xc_lda_potential::operator()(), madness::xc_lda_potential::operator()(), and madness::XCfunctional::vxc().

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)

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

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

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

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, madness::error(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), madness::print(), madness::print_stats(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_pmap(), madness::World::size(), madness::startup(), and madness::MolecularEnergy::value().

double mask1 ( double  x )

inline

double mask3

(

const coordT &

ruser

)

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

tensorT Q3

(

const tensorT &

s

)

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

References madness::inner().

double rsquared

(

const coordT &

r

)

References rsquared().

tensorT sqrt	(	const tensorT &	s,
		double	tol = 1e-8
	)

Computes matrix square root (not used any more?)

References c, MADNESS_EXCEPTION, madness::print(), and madness::syev().

void START_TIMER

(

World &

world

)

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

int x_rks_s__ ( const double *  rho, double *  f, double *  dfdra  )

inline

References c_b2, and madness::c_b2.

Referenced by madness::XCfunctional::exc(), xc_lda_potential::operator()(), madness::xc_lda_potential::operator()(), and madness::XCfunctional::vxc().

Variable Documentation

double sss

double ttt