MADNESS: DFTSolventSolver Class Reference

MADNESS version 0.9

#include <abinitdftsolventsolver.h>

Public Member Functions
realfunc	make_epsilon () const

realfunc	make_normconst () const

realfunc	make_surface () const

realfunc	make_characteristic_func () const

realfunc	make_repsilon () const

realfunc	make_depsilon_drho () const

realfunc	make_ratioepsilon () const

double	cavitation_energy () const

realfunc	dfree_drho () const

realfunc	depsilon_dr () const

realfunc	make_surfcharge (const realfunc &u) const

real_function_3d	make_Laplace_surface_charge (const real_function_3d &u, std::vector< double > E=std::vector< double >(3, 0.0)) const

realfunc	ESP () const

real_function_3d	Laplace_ESP (std::vector< double >E) const

realfunc	dESP_drho (const realfunc &u) const

vector_real_function_3d	make_electric_field (const real_function_3d &u) const

double	ave_rxn_field (const real_function_3d &u, const real_function_3d &mask) const

	DFTSolventSolver (const realfunc &rho, const realfunc &rhot, const double &rho_0, const double &epsilon, const int &maxiter, World &world, const double &Gamma, const double &beta, const double &minlen)

Constructor & Destructor Documentation

DFTSolventSolver::DFTSolventSolver	(	const realfunc &	rho,
		const realfunc &	rhot,
		const double &	rho_0,
		const double &	epsilon,
		const int &	maxiter,
		World &	world,
		const double &	Gamma,
		const double &	beta,
		const double &	minlen
	)

inline

Member Function Documentation

double DFTSolventSolver::ave_rxn_field	(	const real_function_3d &	u,
		const real_function_3d &	mask
	)		const

inline

References make_electric_field(), and sqrt().

double DFTSolventSolver::cavitation_energy ( ) const

inline

References make_surface(), and madness::Function< T, NDIM >::trace().

realfunc DFTSolventSolver::depsilon_dr ( ) const

inline

References madness::copy(), madness::Function< T, NDIM >::unaryop(), and madness::Function< T, NDIM >::world().

realfunc DFTSolventSolver::dESP_drho ( const realfunc & u ) const

inline

References madness::binary_op(), make_depsilon_drho(), pi, madness::plot_line(), and madness::Function< T, NDIM >::scale().

realfunc DFTSolventSolver::dfree_drho ( ) const

inline

References make_surface(), madness::Function< T, NDIM >::norm2(), madness::scale(), madness::Function< T, NDIM >::scale(), and madness::Function< T, NDIM >::world().

realfunc DFTSolventSolver::ESP ( ) const

inline

References make_normconst(), make_repsilon(), make_surfcharge(), max, madness::Function< T, NDIM >::norm2(), madness::print(), print(), madness::truncate(), and madness::NonlinearSolverND< NDIM >::update().

real_function_3d DFTSolventSolver::Laplace_ESP ( std::vector< double > E ) const

inline

(8.0*std::pow(L,3.0));

References make_Laplace_surface_charge(), max, madness::norm2(), pi, madness::plot_line(), madness::print(), print(), madness::scale(), madness::truncate(), and madness::wall_time().

realfunc DFTSolventSolver::make_characteristic_func ( ) const

inline

References madness::copy(), and madness::Function< T, NDIM >::unaryop().

realfunc DFTSolventSolver::make_depsilon_drho ( ) const

inline

References madness::copy(), and madness::Function< T, NDIM >::unaryop().

Referenced by dESP_drho().

vector_real_function_3d DFTSolventSolver::make_electric_field ( const real_function_3d & u ) const

inline

References pi, madness::plot_line(), and madness::scale().

Referenced by ave_rxn_field().

realfunc DFTSolventSolver::make_epsilon ( ) const

inline

References madness::copy(), and madness::Function< T, NDIM >::unaryop().

real_function_3d DFTSolventSolver::make_Laplace_surface_charge	(	const real_function_3d &	u,
		std::vector< double >	E = `std::vector<double>(3,0.0)`
	)		const

inline

References make_ratioepsilon().

Referenced by Laplace_ESP().

realfunc DFTSolventSolver::make_normconst ( ) const

inline

References madness::copy(), and madness::Function< T, NDIM >::unaryop().

Referenced by ESP().

realfunc DFTSolventSolver::make_ratioepsilon ( ) const

inline

References madness::copy(), and madness::Function< T, NDIM >::unaryop().

Referenced by make_Laplace_surface_charge(), and make_surfcharge().

realfunc DFTSolventSolver::make_repsilon ( ) const

inline

References madness::copy(), and madness::Function< T, NDIM >::unaryop().

Referenced by ESP().

realfunc DFTSolventSolver::make_surface ( ) const

inline

References madness::copy(), madness::Function< T, NDIM >::unaryop(), and madness::Function< T, NDIM >::world().

Referenced by cavitation_energy(), and dfree_drho().

realfunc DFTSolventSolver::make_surfcharge ( const realfunc & u ) const

inline

References make_ratioepsilon(), pi, madness::scale(), and madness::Function< T, NDIM >::world().

Referenced by ESP().

The documentation for this class was generated from the following file:

abinitdftsolventsolver.h