Liam's comments

Author: briling

qstack/io/metatensor.py

@@ -300,7 +300,13 @@ def _tensormap_to_matrix(mol, tensor, fast=False):
         mol (pyscf.gto.Mole): pyscf Mole object.
         tensor (metatensor.TensorMap): tensor to transform.
         fast (bool): Whether to use a faster approach using assumptions
-            on the internal ordering of the TensorMap. Default is False.
+              on the internal ordering of the TensorMap. Default is False.
+              Assumptions:
+              * tensor keys are ordered as (o3_lambda1, o3_lambda2, center_type1, center_type2),
+              * for each element, the basis functions are ordered wrt L,
+              * the individual samples are ordered as nested itemizations of atom_i1,atom_i2,
+                the components as that of m1,m2, the properties as that of n1,n2 in this order.
+              This structure correstonds to `_matrix_to_tensormap()` output.
 
     Returns:
         numpy.ndarray: 2D array (matrix) representation.
@@ -404,7 +410,8 @@ def tensormap_to_array(mol, tensor, dest='pyscf', fast=False):
         tensor (metatensor.TensorMap): Tensor to transform.
         dest (str): Destination AO ordering of the output array. Default is 'pyscf'.
         fast (bool): Whether to use a faster approach for matrix conversion
-            using assumptions on the internal ordering of the TensorMap. Default is False.
+            using assumptions on the internal ordering of the TensorMap
+            (see `_tensormap_to_matrix()`). Default is False.
 
     Returns:
         numpy.ndarray: Array representation (1D vector or 2D matrix).

qstack/io/turbomole.py

@@ -24,7 +24,7 @@ def read_mos(mol, fname, reorder_dest='pyscf'):
     Returns:
         c (ndarray): AO coefficients, shape (nao, nmo).
         e (ndarray): Orbital energies, shape (nmo,).
-        title (str): Title of the MOs set, e.g. '$scfmo', '$uhfmo_alpha', '$uhfmo_beta'.
+        title (str): Title of the MOs set ('$scfmo', '$uhfmo_alpha', or '$uhfmo_beta').
 
     Raises:
         RuntimeError: If the file format is invalid or unsupported.
@@ -34,7 +34,7 @@ def read_mos(mol, fname, reorder_dest='pyscf'):
 
     title, _, fmt = lines[0].split()
     if title not in ['$scfmo', '$uhfmo_alpha', '$uhfmo_beta']:
-        raise RuntimeError('Not a valid Turbomole MOs file')
+        raise RuntimeError(f'Not a valid Turbomole MOs file or unsupported MO set ({title}). You can contribute!')
 
     re_int = r'(\d+)'
     re_flt = r'([0-].\d+[Ee][+-]\d+)'

qstack/reorder.py

@@ -141,7 +141,8 @@ def _get_idx(l, m, shell_start, convention):
             signs: Sign multipliers to convert from given convention to SA-GPR.
 
     Raises:
-        NotImplementedError: If the specified convention is not implemented or if l>4 for Turbomole convention.
+        NotImplementedError: If the specified convention is not implemented
+            or if Turbomole convention is used and functions with L>4 are present.
     """
     convention = convention.lower()
     l_shells = l[shell_start]
@@ -164,7 +165,7 @@ def _get_idx(l, m, shell_start, convention):
         (https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics).
         """
         if max(l)>_TURBOMOLE_MAX_L:
-            raise NotImplementedError(f"Phase convention differences orbitals with l>{_TURBOMOLE_MAX_L} are not implemented yet. You can contribute!")
+            raise NotImplementedError(f"Phase convention for orbitals with l>{_TURBOMOLE_MAX_L} are not implemented for {convention} yet. You can contribute!")
         signs[(l==3) & (m==-3)] = -1  # in pyscf order
         signs[(l==4) & (m==-3)] = -1  # in pyscf order
         signs[(l==4) & (m== 2)] = -1  # in pyscf order