Cell-dependent reciprocal coefficients, shared by energies and derivatives. These do not depend on coordinates or on the work partition. More...

Public Member Functions
procedure	update (self, lattice, alpha, tolerance, ko)
	Reuse or rebuild coefficients for the supplied cell and kernel.

Data Fields
real(wp), dimension(:, :), allocatable	vec
	Nonzero reciprocal vectors, with shape (3, nvec).
real(wp), dimension(:), allocatable	weight
	Reciprocal 1/r coefficients, excluding the pair phase.
real(wp), dimension(:, :, :), allocatable	strain
	Strain derivatives of weight at fixed alpha, with shape (3, 3, nvec).
real(wp), dimension(:), allocatable	weight3
	Reciprocal 1/r^3 coefficients, allocated only for the Klopman-Ohno kernel.
real(wp), dimension(:, :, :), allocatable	strain3
	Strain derivatives of weight3 at fixed alpha, with shape (3, 3, nvec).

Detailed Description

Cell-dependent reciprocal coefficients, shared by energies and derivatives. These do not depend on coordinates or on the work partition.

Member Function/Subroutine Documentation

procedure tblite_coulomb_ewald::ewald_cache::update	(	class(ewald_cache), intent(inout)	self,
		real(wp), dimension(3, 3), intent(in)	lattice,
		real(wp), intent(in)	alpha,
		real(wp), intent(in)	tolerance,
		logical, intent(in), optional	ko )

Reuse or rebuild coefficients for the supplied cell and kernel.

Parameters

[in,out]	self	Cached reciprocal-space coefficients
[in]	lattice	Real-space lattice vectors
[in]	alpha	Ewald splitting parameter
[in]	tolerance	Convergence tolerance for selecting reciprocal vectors
[in]	ko	Include the Klopman-Ohno 1/r^3 coefficients; absent selects only 1/r

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