votca 2026-dev
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votca::xtp::EwaldParameters Struct Reference

The Ewald convergence parameters a background was converged with. More...

#include <ewaldparameters.h>

Public Member Functions

void WriteToCpt (CheckpointWriter &w) const
void ReadFromCpt (CheckpointReader &r)

Public Attributes

double alpha = 0.0
double k_max = 0.0
double r_min = 0.0
double field_tol = 0.0
double thole_a = 0.0
double screening_factor = 0.0
EwaldShape shape = EwaldShape::Cube
Eigen::Matrix3d box = Eigen::Matrix3d::Zero()

Detailed Description

The Ewald convergence parameters a background was converged with.

Written into the background's own checkpoint alongside the converged dipoles, and read back by whatever later embeds a region in that background (MM/MM, QM/MM).

The point is that these are NOT re-specified by the consuming job. A foreground embedded in a periodic background is only meaningful if it uses the same alpha, the same k-space cutoff and the same summation shape the background was converged with: alpha in particular partitions the interaction between the real- and reciprocal-space sums, so two different values do not describe the same physics at all, and the mismatch would not announce itself – both runs would converge happily to different answers. Carrying them in the checkpoint makes the inconsistency unrepresentable rather than merely discouraged.

The box is included for the same reason: the background's lattice is a property of the converged state, not something a later job should re-derive and hope matches.

Definition at line 57 of file ewaldparameters.h.

Member Function Documentation

◆ ReadFromCpt()

void votca::xtp::EwaldParameters::ReadFromCpt ( CheckpointReader & r)

Definition at line 69 of file ewaldparameters.cc.

◆ WriteToCpt()

void votca::xtp::EwaldParameters::WriteToCpt ( CheckpointWriter & w) const

Definition at line 58 of file ewaldparameters.cc.

Member Data Documentation

◆ alpha

double votca::xtp::EwaldParameters::alpha = 0.0

Definition at line 58 of file ewaldparameters.h.

◆ box

Eigen::Matrix3d votca::xtp::EwaldParameters::box = Eigen::Matrix3d::Zero()

Definition at line 65 of file ewaldparameters.h.

◆ field_tol

double votca::xtp::EwaldParameters::field_tol = 0.0

Definition at line 61 of file ewaldparameters.h.

◆ k_max

double votca::xtp::EwaldParameters::k_max = 0.0

Definition at line 59 of file ewaldparameters.h.

◆ r_min

double votca::xtp::EwaldParameters::r_min = 0.0

Definition at line 60 of file ewaldparameters.h.

◆ screening_factor

double votca::xtp::EwaldParameters::screening_factor = 0.0

Definition at line 63 of file ewaldparameters.h.

◆ shape

EwaldShape votca::xtp::EwaldParameters::shape = EwaldShape::Cube

Definition at line 64 of file ewaldparameters.h.

◆ thole_a

double votca::xtp::EwaldParameters::thole_a = 0.0

Definition at line 62 of file ewaldparameters.h.

The documentation for this struct was generated from the following files: