| sc::SOTransform(3) | MPQC | sc::SOTransform(3) |
sc::SOTransform - SOTransform maintains a list of AO shells that are be used to compute the SO.
#include <sobasis.h>
void set_naoshell (int n)
void add_transform (int aoshell, int irrep, double coef, int
aofunc, int sofunc)
Adds another term to the transform.
int naoshell_allocated
int naoshell
The number of AO shells that make up this SO shell.
SOTransformShell * aoshell
The SOTransformShell object for each AO.
SOTransform maintains a list of AO shells that are be used to compute the SO.
The information is stored in objects of type SOTransformShell.
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| Sun Oct 4 2020 | Version 2.3.1 |