wannier.cc File Reference

#include <madness/mra/mra.h>
#include <iostream>
#include <cmath>
#include <complex>

Include dependency graph for wannier.cc:

Macros
#define	TO_STRING(s)   TO_STRING2(s)
#define	TO_STRING2(s)   #s

Typedefs
typedef std::shared_ptr < FunctionFunctorInterface < std::complex< double >,3 > >	cfunctorT
typedef FunctionFactory < std::complex< double >, 3 >	cfactoryT
typedef Function< std::complex < double >, 3 >	cfunctionT
typedef std::shared_ptr < FunctionFunctorInterface < double, 3 > >	functorT
typedef FunctionFactory < double, 3 >	factoryT
typedef Function< double, 3 >	functionT
typedef Vector< double, 3 >	coordT
typedef Vector< double, 3 >	vec3dT

Functions
void	exciting_init_ ()
void	f_veff_ (double *vrc, double *val)
void	f_rho_ (double *vrc, double *val)
void	f_wann_ (int *n, int *ispn, double *d0, int *itr, double *vrc, double *val)
void	f_lvec_ (double(*)[3], double(*)[3], double(*)[3], double(*)[3])
void	f_nkpts_ (int *)
void	f_kpts_ (int *, double *, double *, double *, double *)
void	f_ngridk_ (int *, int *, int *)
void	f_wann_c_ (int *, int *, int *, double *)
void	f_nwann_ (int *)
void	f_wann_center_ (int *, double *)
void	f_nstsv_ (int *)
void	f_get_evalsv_ (int *, double *)
void	f_get_occsv_ (int *, double *)
double	real (double x)
template<typename Q , int NDIM>
Function< typename TensorTypeData< Q > ::scalar_type, NDIM >	abs_square (const Function< Q, NDIM > &func)
std::complex< double >	func (int n, int t1, int t2, int t3, double xx, double yy, double zz)
void	test_wannier (World &world)
void	test_wannier2 (World &world)
int	main (int argc, char **argv)

Macro Definition Documentation

#define TO_STRING

(

s

)

TO_STRING2(s)

Referenced by main().

#define TO_STRING2

(

s

)

#s

Typedef Documentation

typedef FunctionFactory<std::complex<double>,3> cfactoryT

typedef Function<std::complex<double>,3> cfunctionT

typedef std::shared_ptr< FunctionFunctorInterface< std::complex<double> ,3> > cfunctorT

typedef Vector<double,3> coordT

typedef FunctionFactory<double,3> factoryT

typedef Function<double,3> functionT

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

typedef Vector<double,3> vec3dT

Function Documentation

template<typename Q , int NDIM>

Function<typename TensorTypeData<Q>::scalar_type,NDIM> abs_square

(

const Function< Q, NDIM > &

func

)

References madness::unary_op().

void exciting_init_

(

)

Referenced by test_wannier().

void f_get_evalsv_	(	int *	,
		double *
	)

void f_get_occsv_	(	int *	,
		double *
	)

void f_kpts_	(	int *	,
		double *	,
		double *	,
		double *	,
		double *
	)

void f_lvec_	(	double(*)	[3],
		double(*)	[3],
		double(*)	[3],
		double(*)	[3]
	)

void f_ngridk_	(	int *	,
		int *	,
		int *
	)

void f_nkpts_

(

int *

)

void f_nstsv_

(

int *

)

void f_nwann_

(

int *

)

void f_rho_	(	double *	vrc,
		double *	val
	)

void f_veff_	(	double *	vrc,
		double *	val
	)

void f_wann_	(	int *	n,
		int *	ispn,
		double *	d0,
		int *	itr,
		double *	vrc,
		double *	val
	)

Referenced by func().

void f_wann_c_	(	int *	,
		int *	,
		int *	,
		double *
	)

void f_wann_center_	(	int *	,
		double *
	)

std::complex<double> func	(	int	n,
		int	t1,
		int	t2,
		int	t3,
		double	xx,
		double	yy,
		double	zz
	)

References f_wann_().

Referenced by madness::PotentialManager::core_projector_derivative(), madness::SCF::core_projector_derivative(), madness::SCF::derivatives(), madness::do_adq(), TipMolecule::ElectronDensity(), madness::FunctionImpl< Q, NDIM >::errsq_local(), madness::FunctionImpl< Q, NDIM >::make_Vphi(), madness::EigSolverOp< T, NDIM >::op_o(), madness::EigSolverOp< T, NDIM >::op_r(), opt(), and madness::FunctionImpl< Q, NDIM >::unaryXXa().

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, madness::cpu_frequency(), madness::error(), madness::WorldGopInterface::fence(), madness::finalize(), madness::BaseTensor::get_instance_count(), madness::World::gop, HOST_SYSTEM, madness::initialize(), MADNESS_CONFIGURATION_CXX, MADNESS_CONFIGURATION_CXXFLAGS, MADNESS_CONFIGURATION_DATE, MADNESS_CONFIGURATION_HOST, MADNESS_CONFIGURATION_USER, madness::print(), madness::World::rank(), madness::World::size(), madness::startup(), test_wannier2(), and TO_STRING.

double real

(

double

x

)

Referenced by compare1F1(), compareGroundState(), compute_madelung_energy(), compute_madelung_energy_PWSCF(), converge(), ScatteringWF::gamma(), myreal(), printBasis(), and projectZdip().

void test_wannier

(

World &

world

)

References exciting_init_(), madness::inner(), madness::Function< T, NDIM >::norm2(), madness::World::rank(), madness::real(), madness::Function< T, NDIM >::reconstruct(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), and thresh.

void test_wannier2

(

World &

world

)

Referenced by main().