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Classes | Public Attributes | List of all members
occ::mults::EwaldLatticeCache Struct Reference

Pre-computed reciprocal lattice vectors and coefficients for Ewald. More...

#include <ewald_sum.h>

Classes

struct  GVector
 

Public Attributes

std::vector< GVector > g_vectors
 
double four_pi_over_vol = 0.0
 
double alpha_bohr = 0.0
 
double two_alpha_over_sqrt_pi = 0.0
 

Detailed Description

Pre-computed reciprocal lattice vectors and coefficients for Ewald.

The lattice is fixed during strain FD loops, so G-vectors and exp(-G²/4α²)/G² can be cached and reused across evaluations.

Member Data Documentation

◆ alpha_bohr

double occ::mults::EwaldLatticeCache::alpha_bohr = 0.0

◆ four_pi_over_vol

double occ::mults::EwaldLatticeCache::four_pi_over_vol = 0.0

◆ g_vectors

std::vector<GVector> occ::mults::EwaldLatticeCache::g_vectors

◆ two_alpha_over_sqrt_pi

double occ::mults::EwaldLatticeCache::two_alpha_over_sqrt_pi = 0.0
The documentation for this struct was generated from the following file: