From 73bb164153825c05d39fba69a29d074b8716f027 Mon Sep 17 00:00:00 2001 From: Nico Date: Tue, 29 Aug 2023 20:03:00 +0200 Subject: [PATCH] fix conversion --- docs/example/single_point/water.xyz | 1 - qmctorch/scf/calculator/pyscf.py | 2 +- qmctorch/scf/molecule.py | 2 +- 3 files changed, 2 insertions(+), 3 deletions(-) diff --git a/docs/example/single_point/water.xyz b/docs/example/single_point/water.xyz index 11883b7d..0ee3aa8f 100644 --- 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 index b3b75c28..81d58f89 100644 --- 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 index e01fdc9f..b589b575 100644 --- 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])