MgridParam_tag Struct Reference

Helper class to configure Mgrid_tag class. More...

#include <mgrid.h>

List of all members.

Public Attributes
MD_Dvec	center
double	length
double	cutoff
double	spacing
int32	nspacings
int32	nlevels
int32	boundary
int32	natoms
int32	approx
int32	split

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Detailed Description

Helper class to configure Mgrid_tag class.

User sets the internal fields of this class in order to configure the parameters needed by Mgrid_tag class. The MgridParam_tag class is intended to be setup once and used to initialize the Mgrid_tag class.

The recommended parameters depend on the accuracy desired:

• for low accuracy choose: spacing , cutoff , approx MGRID_CUBIC, split MGRID_TAYLOR2.
• for medium accuracy choose: spacing , cutoff , approx MGRID_QUINTIC1, split MGRID_TAYLOR3.
• for high accuracy choose: spacing , cutoff , approx MGRID_HEPTIC1, split MGRID_TAYLOR4 (or perhaps MGRID_NONIC1 and MGRID_TAYLOR5).

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Member Data Documentation

int32 MgridParam_tag::approx

Select the approximation scheme to use.

int32 MgridParam_tag::boundary

Select either nonperiodic or periodic boundaries.

MD_Dvec MgridParam_tag::center

Center of cubic domain.

double MgridParam_tag::cutoff

Cutoff distance, typically 8 to 12 Angstroms.

double MgridParam_tag::length

Length of cubic domain.

int32 MgridParam_tag::natoms

Number of atoms in the system.

int32 MgridParam_tag::nlevels

Number of levels in the grid hierarchy.

int32 MgridParam_tag::nspacings

Number of spacings along each dimension to cover domain.

double MgridParam_tag::spacing

Lattice spacing, typically about 3 Angstroms.

int32 MgridParam_tag::split

Select the splitting to use.

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

• mgrid/mgrid.h

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