Merge pull request #364 from nirvaank/test_test_value_many

Test test value many

pyqmc/testwf.py

@@ -1,6 +1,7 @@
 import copy
 import time
 import numpy as np
+import pyqmc.mc as mc
 
 
 def test_mask(wf, e, epos, mask=None, tolerance=1e-6):
@@ -14,6 +15,30 @@ def test_mask(wf, e, epos, mask=None, tolerance=1e-6):
     assert np.all(error < tolerance)
     print("testcase for test_value() with mask passed")
 
+def test_testvalue_many(wf,configs,tol=1e-6):
+    """
+    :parameter wf: a wave function object to be tested
+    :parameter configs: electron positions
+    :type configs: (nconf, nelec, 3) array
+    :returns: max abs errors
+    :rtype: dictionary
+
+    """
+    nconf, ne, ndim = configs.configs.shape
+    val1 = wf.recompute(configs)
+    wfcopy = copy.copy(wf)
+
+    delta=1e-2
+    tval = np.zeros((nconf,ne))
+    epos = configs.make_irreducible(0, configs.configs[:, 0, :] + delta)
+    for e in range(ne):
+        tval[:,e], savedvals = wf.testvalue(e, epos)
+
+    e_all = np.arange(ne)
+
+    tmany= wfcopy.testvalue_many(e_all,epos)
+    terr=tmany-tval
+    assert np.max(np.abs(terr))<tol
 
 def test_updateinternals(wf, configs):
     """

tests/unit/test_wf_derivatives.py

@@ -18,6 +18,7 @@ def run_tests(wf, epos, epsilon):
         assert item < epsilon
 
     testwf.test_mask(wf, 0, epos)
+    #testwf.test_testvalue_many(wf,epos)
 
     for fname, func in zip(
         ["gradient", "laplacian", "pgradient"],