Data class for Ewald k-space calculations. More...

#include <energy.h>

Public Types
enum	Policies { PBC, PBCEigen, IPBC, IPBCEigen, INVALID }

using	Tcomplex = std::complex< double >

Public Attributes
Eigen::Matrix3Xd	k_vectors
	k-vectors, 3xK

Eigen::VectorXd	Aks
	1xK for update optimization (see Eq.24, DOI:10.1063/1.481216)

Eigen::VectorXcd	Q_ion

Eigen::VectorXcd	Q_dipole
	Complex 1xK vectors.

double	r_cutoff = 0
	Real-space cutoff.

double	n_cutoff = 0
	Inverse space cutoff.

double	surface_dielectric_constant = 0
	Surface dielectric constant;.

double	bjerrum_length = 0
	Bjerrum length.

double	kappa = 0
	Inverse Debye screening length.

double	kappa_squared = 0
	Squared inverse Debye screening length.

double	alpha = 0

double	const_inf = 0

double	check_k2_zero = 0

bool	use_spherical_sum = true

int	num_kvectors = 0

Point	box_length = {0.0, 0.0, 0.0}
	Box dimensions.

Policies	policy = PBC
	Policy for updating k-space.

Detailed Description

Data class for Ewald k-space calculations.

Currently, the Eigen policies map to the non-eigen variants, e.g. PBCEigen == PBC.

Public Types