qpms_scatsys_periodic_info_t Struct Reference

Collaboration diagram for qpms_scatsys_periodic_info_t:

Data Fields
cart3_t	lattice_basis [3]
	(Direct) lattice basis of the system (only lattice_dimension elements are used) More...
cart3_t	reciprocal_basis [3]
	Reciprocal lattice basis. More...
double	unitcell_volume
	Unitcell volume (irrelevant for non-periodic systems). More...
double	eta
	Default Ewald parameter \( \eta \). More...

Field Documentation

eta

double qpms_scatsys_periodic_info_t::eta

Default Ewald parameter \( \eta \).

Normally, this just gets copied into qpms_scatsys_at_omega_t, which is then used in the Ewald sums. However, for higher frequencies it must be adjusted to avoid numerical instability.

lattice_basis

cart3_t qpms_scatsys_periodic_info_t::lattice_basis[3]

(Direct) lattice basis of the system (only lattice_dimension elements are used)

This is mandatory for lattice_dimension != 0

reciprocal_basis

cart3_t qpms_scatsys_periodic_info_t::reciprocal_basis[3]

Reciprocal lattice basis.

(TODO specify whether it includes 2π or not)

unitcell_volume

double qpms_scatsys_periodic_info_t::unitcell_volume

Unitcell volume (irrelevant for non-periodic systems).

The dimensionality of the volume corresponds to lattice_dimension, so for lattice_dimension == 1, this will actually be lenght and for lattice_dimension == 2, a 2D area.

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

• qpms/scatsystem.h