ewald.f90 File Reference

Provides an utilities for implementing Ewald summations. More...

Data Types
type	tblite_coulomb_ewald::ewald_cache
	Cell-dependent reciprocal coefficients, shared by energies and derivatives. These do not depend on coordinates or on the work partition. More...
interface	tblite_coulomb_ewald::get_value
	Interaction at specified distance. More...

Modules
module	tblite_coulomb_ewald
	Helper tools for dealing with Ewald summation related calculations.

Functions/Subroutines
subroutine	tblite_coulomb_ewald::update_ewald_cache (self, lattice, alpha, tolerance, ko)
	Rebuild only when the cell, splitting parameter, tolerance or kernel changes.
subroutine, public	tblite_coulomb_ewald::get_alpha (lattice, alpha, multipole)
	Convenience interface to determine Ewald splitting parameter.
real(wp) function, public	tblite_coulomb_ewald::get_rec_cutoff (alpha, volume, conv)
	Return cutoff for reciprocal contributions.
real(wp) function, public	tblite_coulomb_ewald::get_dir_cutoff (alpha, conv)
	Return cutoff for real-space contributions.

Variables
real(wp), parameter	tblite_coulomb_ewald::euler_gamma = 0.57721566490153286061_wp

Detailed Description

Provides an utilities for implementing Ewald summations.