From 5a06f7ac94f28f1ff8b0bbc63f07dd5f52a19efa Mon Sep 17 00:00:00 2001
From: Nico <nicolas.gm.renaud@gmail.com>
Date: Thu, 30 Nov 2023 11:40:46 +0100
Subject: [PATCH] add test for orbital dependent jastrow

---
 .../test_slater_orbital_dependent_jastrow.py  | 59 +++++++++++++++++++
 1 file changed, 59 insertions(+)
 create mode 100644 tests/wavefunction/test_slater_orbital_dependent_jastrow.py

diff --git a/tests/wavefunction/test_slater_orbital_dependent_jastrow.py b/tests/wavefunction/test_slater_orbital_dependent_jastrow.py
new file mode 100644
index 00000000..1392c61a
--- /dev/null
+++ b/tests/wavefunction/test_slater_orbital_dependent_jastrow.py
@@ -0,0 +1,59 @@
+import unittest
+import numpy as np
+import torch
+
+
+from .base_test_cases import BaseTestCases
+
+from qmctorch.scf import Molecule
+from qmctorch.wavefunction.slater_jastrow import SlaterJastrow
+
+from qmctorch.wavefunction.jastrows.elec_elec.jastrow_factor_electron_electron import (
+    JastrowFactorElectronElectron,
+)
+from qmctorch.wavefunction.jastrows.elec_elec.kernels import PadeJastrowKernel
+
+
+from qmctorch.utils import set_torch_double_precision
+
+
+torch.set_default_tensor_type(torch.DoubleTensor)
+
+
+class TestSlaterJastrow(BaseTestCases.WaveFunctionBaseTest):
+    def setUp(self):
+        torch.manual_seed(101)
+        np.random.seed(101)
+
+        set_torch_double_precision()
+
+        # molecule
+        mol = Molecule(
+            atom="Li 0 0 0; H 0 0 3.14",
+            unit="bohr",
+            calculator="pyscf",
+            basis="sto-3g",
+            redo_scf=True,
+        )
+
+        # define jastrow factor
+        jastrow = JastrowFactorElectronElectron(mol, PadeJastrowKernel, orbital_dependent_kernel=True)
+
+        self.wf = SlaterJastrow(
+            mol,
+            kinetic="auto",
+            include_all_mo=False,
+            configs="single_double(2,2)",
+            jastrow=jastrow,
+            backflow=None,
+        )
+
+        self.random_fc_weight = torch.rand(self.wf.fc.weight.shape)
+        self.wf.fc.weight.data = self.random_fc_weight
+        self.nbatch = 11
+        self.pos = torch.Tensor(np.random.rand(self.nbatch, self.wf.nelec * 3))
+        self.pos.requires_grad = True
+
+
+if __name__ == "__main__":
+    unittest.main()