q3::berkeleygw_cell_symmetry_detail Namespace Reference

Functions
bool	close (Real first, Real second)
	Whether two dimensionless quantities – length ratios or cosines – agree to metric_tolerance.
Real	dot (const Matrix3x3 &vectors, int first, int second)
	The dot product of rows first and second of vectors.

Variables
constexpr Real	metric_tolerance = 1e-5

Function Documentation

close()

bool q3::berkeleygw_cell_symmetry_detail::close ( Real  first, Real  second  )

inline

Whether two dimensionless quantities – length ratios or cosines – agree to metric_tolerance.

Definition at line 58 of file cell_symmetry.hpp.

References metric_tolerance.

dot()

Real q3::berkeleygw_cell_symmetry_detail::dot ( const Matrix3x3 &  vectors, int  first, int  second  )

inline

The dot product of rows first and second of vectors.

Definition at line 53 of file cell_symmetry.hpp.

Variable Documentation

metric_tolerance

constexpr Real q3::berkeleygw_cell_symmetry_detail::metric_tolerance = 1e-5

constexpr

Relative agreement two lengths, or two angle cosines, need to count as equal. Loose enough for a cell written to the six or seven decimals structure databases carry (a "120 degree" angle stored as 120.000006 is 1e-7 away in cosine), and far tighter than any lattice that is genuinely not hexagonal.

Definition at line 50 of file cell_symmetry.hpp.

Referenced by close().