correct multiorbital tests

Author: nkavokine

test/python/dimer.py

@@ -94,7 +94,7 @@
     'h_int': h_int,
     'hartree_shift': [0.0, -0.1, 0.1, 0.0],
     'n_warmup_cycles': 5000,
-    'n_cycles': 100000,
+    'n_cycles': 10000,
     'length_cycle': 100,
 }
 S.solve(**solve_params)

test/python/dimer.ref.h5

@@ -73,4 +73,4 @@
         A['G_tau'] = S.results.G_tau
 
 # --------- Compare to reference ----------      
-    h5diff("dimer.out.h5", "dimer.ref.h5", precision=1e-9)
+    h5diff("multiorb.out.h5", "multiorb.ref.h5", precision=1e-9)

test/python/multiorb.py

@@ -52,7 +52,7 @@
 
 # Save output
 if mpi.is_master_node(): 
-    with HDFArchive("two_orbitals_4b.out.h5") as A: 
+    with HDFArchive("two_orbitals_4b.out.h5", "a") as A: 
         A['nn_tau'] = S.results.nn_tau
         A['nn'] = S.results.nn_static
         A['densities'] = S.results.densities
@@ -90,7 +90,7 @@
 
 # Save output
 if mpi.is_master_node(): 
-    with HDFArchive("two_orbitals_2b.out.h5") as A: 
+    with HDFArchive("two_orbitals_2b.out.h5", "a") as A: 
         A['nn_tau'] = S.results.nn_tau
         A['nn'] = S.results.nn_static
         A['densities'] = S.results.densities