TREX/trexio
1
0
Fork 0
mirror of https://github.com/TREX-CoE/trexio.git synced 2025-01-09 20:48:53 +01:00
Code Issues Projects Releases Wiki Activity

Documentation: changed ordering of spherical functions

Browse Source
This commit is contained in:
Anthony Scemama 2022-01-07 15:37:02 +01:00
parent acff2de611
commit 1aaca05b51
1 changed files with 6 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
trex.org
View File

@ -401,10 +401,9 @@ prim_factor =
construction of all the angular functions of each shell. We construction of all the angular functions of each shell. We
consider two cases for the angular functions: the real-valued consider two cases for the angular functions: the real-valued
spherical harmonics, and the polynomials in Cartesian coordinates. spherical harmonics, and the polynomials in Cartesian coordinates.
In the case of spherical harmonics, the AOs are ordered in In the case of spherical harmonics, the AOs are ordered as
increasing magnetic quantum number ($-l \le m \le l$), and in the case $0, +1, -1, +2, -2, \dots, +m, -m$ and in the case of polynomials we
of polynomials we impose the canonical ordering of the impose the canonical (or alphabetical) ordering), i.e
Libint2 library, i.e
\begin{eqnarray} \begin{eqnarray}
p & : & p_x, p_y, p_z \nonumber \\ p & : & p_x, p_y, p_z \nonumber \\
@ -413,6 +412,9 @@ prim_factor =
{\rm etc.} \nonumber {\rm etc.} \nonumber
\end{eqnarray} \end{eqnarray}
Note that there is no exception for $p$ orbitals in spherical
coordinates: the ordering is $0,+1,-1$ which corresponds $p_z, p_x, p_y$.
AOs are defined as AOs are defined as
\[ \[