Merge pull request #147 from NLESC-JCER/fix_anthony_mol

fix conversion
NLESC-JCER · Aug 29, 2023 · 4bd1f54 · 4bd1f54
2 parents 439a79e + 73bb164
commit 4bd1f54
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diff --git a/docs/example/single_point/water.xyz b/docs/example/single_point/water.xyz
@@ -3,5 +3,4 @@ water molecule
 O	 0.000000 0.00000  0.00000
 H 	 0.758602 0.58600  0.00000
 H	-0.758602 0.58600  0.00000
-H	-0.758602 0.58600  0.00000
 
diff --git a/qmctorch/scf/calculator/pyscf.py b/qmctorch/scf/calculator/pyscf.py
@@ -23,7 +23,7 @@ def run(self):
         mol = gto.M(
             atom=atom_str,
             basis=self.basis_name,
-            unit=self.units,
+            unit='Bohr',
             cart=False)
 
         if self.scf.lower() == 'hf':

diff --git a/qmctorch/scf/molecule.py b/qmctorch/scf/molecule.py
@@ -217,7 +217,7 @@ def _get_atomic_properties(self, atoms):
 
             conv2bohr = 1
             if self.unit == 'angs':
-                conv2bohr = 1.88973
+                conv2bohr = 1.8897259886
             self.atom_coords.append(
                 [x * conv2bohr, y * conv2bohr, z * conv2bohr])