fix path and module

NLESC-JCER · Nov 24, 2023 · 64caa35 · 64caa35
1 parent 39093c8
commit 64caa35
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Showing 9 changed files with 9 additions and 340 deletions.
diff --git a/qmctorch/utils/plot_data.py b/qmctorch/utils/plot_data.py
@@ -86,15 +86,6 @@ def plot_walkers_traj(eloc, walkers='mean'):
                 plt.plot(celoc.T[:, i], color=cmap[i])
 
         elif walkers == 'mean':
-<<<<<<< HEAD
-            # plt.plot(eloc, 'o', alpha=1 / nwalkers, c='grey')
-            plt.plot(np.mean(celoc.T, axis=1), linewidth=5)
-
-        else:
-            plt.plot(eloc[walkers, :], 'o',
-                     alpha=max(1 / nwalkers, 1E-2), c='grey')
-            plt.plot(celoc.T[traj_index, :])
-=======
             plt.plot(eloc, 'o', alpha=1 / nwalkers, c='grey')
             emean = np.mean(celoc.T, axis=1)
             emin = emean.min()
@@ -105,7 +96,6 @@ def plot_walkers_traj(eloc, walkers='mean'):
         else:
             raise ValueError('walkers argument must be all or mean')
 
->>>>>>> master
         plt.grid()
         plt.xlabel('Monte Carlo Steps')
         plt.ylabel('Energy (Hartree)')

diff --git a/tests/solver/test_h2.py b/tests/solver/test_h2.py
diff --git a/tests/solver/test_h2_adf.py b/tests/solver/test_h2_adf.py
@@ -2,7 +2,6 @@
 from qmctorch.wavefunction.jastrows.elec_elec import JastrowFactor, PadeJastrowKernel
 from qmctorch.wavefunction.slater_jastrow import SlaterJastrow
 from qmctorch.scf import Molecule
-from qmctorch.solver import SolverSlaterJastrow
 from qmctorch.sampler import Metropolis
 import unittest
 

diff --git a/tests/solver/test_h2_correlated.py b/tests/solver/test_h2_correlated.py
diff --git a/tests/solver/test_h2_pyscf_geo_opt.py b/tests/solver/test_h2_pyscf_geo_opt.py
@@ -6,14 +6,14 @@
 
 
 from qmctorch.sampler import Metropolis
-from qmctorch.solver import SolverSlaterJastrow
 from qmctorch.utils.plot_data import (plot_block, plot_blocking_energy,
                                       plot_correlation_coefficient,
                                       plot_integrated_autocorrelation_time,
                                       plot_walkers_traj)
 from qmctorch.scf import Molecule
 from qmctorch.wavefunction.slater_jastrow import SlaterJastrow
 from qmctorch.wavefunction.jastrows.elec_elec import JastrowFactor, PadeJastrowKernel
+from qmctorch.solver import Solver
 
 __PLOT__ = True
 
@@ -61,7 +61,7 @@ def setUp(self):
         self.opt = optim.Adam(self.wf.parameters(), lr=0.01)
 
         # solver
-        self.solver = SolverSlaterJastrow(wf=self.wf, sampler=self.sampler,
+        self.solver = Solver(wf=self.wf, sampler=self.sampler,
                                           optimizer=self.opt)
 
     def test_geo_opt(self):

diff --git a/tests/solver/test_h2_pyscf_hamiltonian.py b/tests/solver/test_h2_pyscf_hamiltonian.py
@@ -7,7 +7,7 @@
 from .test_base_solver import BaseTestSolvers
 
 from qmctorch.sampler import Hamiltonian
-from qmctorch.solver import SolverSlaterJastrow
+from qmctorch.solver import Solver
 
 from qmctorch.scf import Molecule
 from qmctorch.wavefunction.slater_jastrow import SlaterJastrow

diff --git a/tests/solver/test_h2_pyscf_jacobi.py b/tests/solver/test_h2_pyscf_jacobi.py
@@ -7,7 +7,7 @@
 from .test_base_solver import BaseTestSolvers
 
 from qmctorch.sampler import Hamiltonian
-from qmctorch.solver import SolverSlaterJastrow
+from qmctorch.solver import Solver
 
 from qmctorch.scf import Molecule
 from qmctorch.wavefunction.slater_jastrow import SlaterJastrow