#include <ConfigEnumSiteDoFs.hh>

Detailed Description

Parameters controlling ConfigEnumSiteDoFs

ConfigEnumSiteDoFs is a method to generate Configurations that represent a sampling of a combination of subspaces of site (local, continuous) DoF.

Definition at line 17 of file ConfigEnumSiteDoFs.hh.

Public Attributes
DoFKey	dof

Eigen::MatrixXd	axes

Eigen::VectorXd	min_val

Eigen::VectorXd	max_val

Eigen::VectorXd	inc_val

Index	min_nonzero

Index	max_nonzero

Member Data Documentation

◆ axes

Eigen::MatrixXd CASM::ConfigEnumSiteDoFsParams::axes

Axes defining normal coordinates used to sample the site DoF space:

site_DoF_values = axes * normal_coordinates

Note:

Number of rows equals the total dimensionality of the space
- If the dimensionality of the site DoF is the same on every site, then the total dimensionality is (number of sites in the configuration / supercell) x (dimension of the site DoF value vector representation).
- DoF values are unrolled in row-major order, such that values from a particular site are listed in contiguous rows.
Each column represents a normal mode (collective excitation) which will be applied to the initial enumeration state in linear combinations to construct configurations
The axes may be rank deficient, indicating the subspace of the total site DoF that will be sampled.
- The number of columns equals the dimensionality of the subspace being sampled
Example: [[1, 1, 1] [1, -1, -1] [1, 0, 0] [1, -1, 1] [1, 1, -1] [1, 0, 0]]

NOTE:

This "axes" is the transpose of the JSON input value used with casm enum -m ConfigEnumSiteDoFs
Use VectorSpaceSymReport to generate symmetry adapted axes and an "axis_glossary" which describes which site DoF correspond to each row for a particular choice of DoFSpace (choice of dof type and ConfigEnumInput).

Definition at line 61 of file ConfigEnumSiteDoFs.hh.

◆ dof

DoFKey CASM::ConfigEnumSiteDoFsParams::dof

Name of site degree of freedom which will be sampled

DoFKey is a typedef for std::string

Definition at line 21 of file ConfigEnumSiteDoFs.hh.

◆ inc_val

Eigen::VectorXd CASM::ConfigEnumSiteDoFsParams::inc_val

Normal mode amplitude increment values. Dimension must be equal to number of columns of "axes".

inv_val[i]: the amplitude spacing for axes.col(i)

Definition at line 85 of file ConfigEnumSiteDoFs.hh.

◆ max_nonzero

Index CASM::ConfigEnumSiteDoFsParams::max_nonzero

Maximum number of number modes included in the linear combination applied to the initial state

Definition at line 108 of file ConfigEnumSiteDoFs.hh.

◆ max_val

Eigen::VectorXd CASM::ConfigEnumSiteDoFsParams::max_val

Normal mode amplitude maximum values. Dimension must be equal to number of columns of "axes".

max_val[i]: the maximum amplitude for axes.col(i)

Definition at line 78 of file ConfigEnumSiteDoFs.hh.

◆ min_nonzero

Index CASM::ConfigEnumSiteDoFsParams::min_nonzero

Minimum number of number modes included in the linear combination applied to the initial state

Definition at line 104 of file ConfigEnumSiteDoFs.hh.

◆ min_val

Eigen::VectorXd CASM::ConfigEnumSiteDoFsParams::min_val

Normal mode amplitude minimum values. Dimension must be equal to number of columns of "axes".

min_val[i]: the minimum amplitude for axes.col(i)

Definition at line 71 of file ConfigEnumSiteDoFs.hh.

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

/Users/bpuchala/Work/codes/CASMcode_v0.2.X_reference/include/casm/clex/ConfigEnumSiteDoFs.hh