Merge pull request #35 from TREX-CoE/basis_r_power

TREX-CoE · Mar 3, 2024 · 07141bd · 07141bd
2 parents 912cbd4 + 017eda8
commit 07141bd
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Showing 3 changed files with 15 additions and 2 deletions.
diff --git a/src/trexio_tools/converters/convert_from.py b/src/trexio_tools/converters/convert_from.py
@@ -201,6 +201,9 @@ def run_resultsFile(trexio_file, filename, motype=None):
     trexio.write_basis_coefficient(trexio_file,coefficient)
     trexio.write_basis_prim_factor(trexio_file,prim_factor)
 
+    # For Gaussian basis sets, basis_r_power is zero
+    basis_r_power = [0.0 for _ in range(shell_num) ]
+    trexio.write_basis_r_power(trexio_file,basis_r_power)
 
     # AO
     # --
@@ -650,6 +653,10 @@ def run_molden(trexio_file, filename, normalized_basis=True, multiplicity=None,
     # write normalization factor for each shell
     trexio.write_basis_shell_factor(trexio_file,shell_factor)
 
+    # For Gaussian basis sets, basis_r_power is zero
+    basis_r_power = [0.0 for _ in range(basis_shell_num) ]
+    trexio.write_basis_r_power(trexio_file,basis_r_power)
+
     # write parameters of the primitives
     trexio.write_basis_exponent(trexio_file,exponent)
     trexio.write_basis_coefficient(trexio_file,coefficient)

diff --git a/src/trexio_tools/converters/convert_to.py b/src/trexio_tools/converters/convert_to.py
@@ -272,6 +272,12 @@ def run_molden(t, filename):
         coefficient = trexio.read_basis_coefficient(t)
         prim_factor = trexio.read_basis_prim_factor(t)
 
+        # For Gaussian basis sets, basis_r_power is zero by default
+        if trexio.has_basis_r_power(t):
+            basis_r_power = trexio.read_basis_r_power(t)
+        else:
+            basis_r_power = [0.0 for _ in range(basis_shell_num) ]
+
         contr = [ { "exponent"      : [],
                     "coefficient"   : [],
                     "prim_factor"   : []  }  for _ in range(shell_num) ]
@@ -463,7 +469,7 @@ def run_cart_phe(inp, filename, to_cartesian):
     normalization = np.array( [ 1. ] * ao_num_in )
     if trexio.has_ao_normalization(inp):
       normalization = trexio.read_ao_normalization(inp)
-    
+
     trexio.write_ao_normalization(out, cart_normalization)
 
     """

diff --git a/src/trexio_tools/converters/orca_to_trexio.py b/src/trexio_tools/converters/orca_to_trexio.py
@@ -136,7 +136,7 @@ def orca_to_trexio(
     dict_ang_mom['h'] = 5
     dict_ang_mom['i'] = 6
 
-    basis_type = "Gaussian"  # thanks anthony!
+    basis_type = "Gaussian"
     basis_shell_num = int(np.sum([atom_nshells[i] for i in range(nucleus_num)]))
     nucleus_index = []
     for i in range(nucleus_num):