Added H2Symmetric using the symmetric combination of 1s orbitals. Still need to test

Author: willwheelera

DefineSystem.py

@@ -86,6 +86,31 @@ def H2Molecule(wf,ion_sep):
     #print 'Simulating H2Molecule'
     return wf
 
+def H2Symmetric(wf,ion_sep):
+    # ion_sep is in atomic units of Bohr radius 
+    ion_positions = np.array([
+        [-0.5*ion_sep, 0.0, 0.0],
+        [0.5*ion_sep, 0.0, 0.0]]) * GSF.a_B
+    H_atom1 = GSF.Atom(pos=np.array(ion_positions[0]),Z=1.0)
+    H_atom2 = GSF.Atom(pos=np.array(ion_positions[1]),Z=1.0)
+    psi_laplacian = []
+    # two options for 2 electrons --> 2(up and down):0 or 1:1  (up: down or up:up)
+    # using 1:1 and up for both for now  
+    psi_array_up = np.array([lambda x: H_atom1.psi_1s(x) + H_atom2.psi_1s(x)])
+    psi_array_down = np.array([lambda x: H_atom1.psi_1s(x) + H_atom2.psi_1s(x)])
+    
+    wf.setUpWavefunctions(psi_array_up)
+    wf.setDownWavefunctions(psi_array_down)
+    wf.setAtomicLaplacians(psi_laplacian)
+    wf.setAtomList([H_atom1,H_atom2])
+    #wf.setIonPositions(ion_positions)
+    #wf.setIonCharges(ion_charges)
+    wf.setNumUp(len(psi_array_up))
+    wf.setNumDown(len(psi_array_down))
+    
+    #print 'Simulating H2Molecule'
+    return wf
+
 def H3Molecule(wf,ion_sep):
     # ion_sep is in atomic units of Bohr radius 
     ion_positions = np.array([

VMC.py

@@ -126,7 +126,7 @@ def parseArgs(args,x):
     steps_input, bond_distance, sigma, jastrowB, jastrowD = parseArgs(sys.argv,x)
 
     WF = GTF.WaveFunctionClass() 
-    WF = DS.H2Molecule(WF,bond_distance)
+    WF = DS.H2Symmetric(WF,bond_distance)
     #WF = DS.H2OMolecule(WF,bond_distance)
     #WF = DS.LithiumAtom(WF)
     #WF = DS.HeliumAtom(WF)