Merge pull request #166 from TREX-CoE/solid-harmonics

Solid harmonics

ocaml/trexio/dune-project

@@ -1,7 +1,7 @@
 (lang dune 3.1)
 
 (name trexio)
-(version 2.5.0)
+(version 2.5.1)
 
 (generate_opam_files false)
 

ocaml/trexio/read_json.py

@@ -8,10 +8,10 @@ ml_file   = "trexio.ml"
 mli_file  = ml_file+"i"
 
 def check_version():
-   with open('trexio.opam','r') as f:
+   with open('dune-project','r') as f:
       for line in f:
-         if line.startswith("version"):
+         if line.startswith("(version"):
-            ocaml_version = line.split(':')[1].strip()[1:-1]
+            ocaml_version = line.split()[1].strip().replace(')','')
             break
    with open('../../configure.ac','r') as f:
       for line in f:

trex.org

@@ -684,13 +684,19 @@ power = [
    \]
 
    where $i$ is the atomic orbital index, $P$ refers to either
-   polynomials or spherical harmonics, and $s(i)$ specifies the shell
+   polynomials in $x,y,z$ or real solid harmonics
-   on which the AO is expanded.
+   \[
+   S^m_{\ell}(\mathbf{r}) \equiv \sqrt{\frac{4\pi}{2\ell+1}}\; r^\ell
+   Y^m_{\ell}(\theta,\varphi)
+   \]
+   (see [[https://en.wikipedia.org/wiki/Solid_harmonics][Wikipedia]]), and $s(i)$
+   specifies the shell on which the AO is expanded.
 
+   
    $\eta(i)$ denotes the chosen angular function.  The AOs can be
-   expressed using real spherical harmonics or polynomials in Cartesian
+   expressed using real solid harmonics or polynomials in Cartesian
-   coordinates.  In the case of real spherical harmonics, the AOs are
+   coordinates.  In the case of real solid harmonics, the AOs are
-   ordered as $0, +1, -1, +2, -2, \dots, + m, -m$ (see [[https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics][Wikipedia]]).  In
+   ordered as $0, +1, -1, +2, -2, \dots, + m, -m$).  In
    the case of polynomials, the canonical (or alphabetical) ordering is
    used,