Pre-packed shell metadata for fast evaluation. Concentrates all per-shell data from GaussianSet into a single contiguous struct, eliminating repeated indirect lookups into separate vectors during the hot evaluation loop.
#include <gaussiansettools.h>
|
|
int | type |
|
int | L |
| | Shell type enum (GaussianSet::S, P, D, etc.).
|
|
unsigned int | atomIndex |
| | Angular momentum (0=S, 1=P, 2=D, ...).
|
|
unsigned int | moIndex |
| | Index into atom positions.
|
|
unsigned int | gtoStart |
| | Starting row in MO matrix for this shell.
|
|
unsigned int | gtoEnd |
| | First primitive index in exponent/coeff arrays.
|
|
unsigned int | cStart |
| | One-past-last primitive index.
|
|
int | nComponents |
| | First index into normalized coefficient array.
|
|
double | cutoffSquared |
| | Number of basis functions in this shell.
|
|
double | centerBohr [3] |
| | Precomputed cutoff distance squared.
|
The documentation for this struct was generated from the following file:
1.18.0