Fix DEA/DIP tests to be compatible with symmetry-adapted guess.

Author: kgururangan

ccpy/eom_guess/deacis.py

@@ -44,7 +44,7 @@ def run_diagonalization(system, H, multiplicity, roots_per_irrep, nacto, nactu,
         kout = 0
         for i in range(len(omega)):
             if omega[i] == 0.0: continue
-            V[:, n_found] = scatter(V_act[:, i], nacto, system)
+            V[:, n_found] = scatter(V_act[:, i], nactu, system)
             omega_guess[n_found] = omega[i]
             n_found += 1
             kout += 1
@@ -136,12 +136,12 @@ def pi_alpha(p):
     Sab = np.zeros((n2b, n2b))
     for a in range(system.noccupied_alpha, system.noccupied_alpha + nactu_a):
         for b in range(system.noccupied_beta, system.noccupied_beta + nactu_b):
-            idet = idx_ab[a, b]
+            idet = idx_ab[a - noa, b - nob]
             if idet == 0: continue
             ind1 = abs(idet) - 1
             for c in range(system.noccupied_alpha, system.noccupied_alpha + nactu_a):
                 for d in range(system.noccupied_beta, system.noccupied_beta + nactu_b):
-                    jdet = idx_ab[c, d]
+                    jdet = idx_ab[c - noa, d - nob]
                     if jdet != 0:
                         ind2 = abs(jdet) - 1
                         Sab[ind1, ind2] += (sz2 + 1.0 * pi_alpha(a)) * (a == c) * (b == d)

tests/ch2/test_deaeom4_ch2.py

@@ -22,7 +22,7 @@ def test_deaeom4_ch2():
     driver.options["davidson_out_of_core"] = True
     driver.run_cc(method="ccsd")
     driver.run_hbar(method="ccsd")
-    driver.run_guess(method="deacis", multiplicity=-1, nact_unoccupied=5, roots_per_irrep={"A1": 6})
+    driver.run_guess(method="deacis", multiplicity=-1, nact_unoccupied=5, roots_per_irrep={"A1": 6}, use_symmetry=False)
     driver.run_deaeomcc(method="deaeom4", state_index=[0, 1, 2, 3, 4, 5])
 
     expected_vee = [-1.20632891, -1.22803218, -1.14348083, -1.04281182, -0.91190576, -0.88424966]

tests/ch2/test_dipeom4_ch2.py

@@ -21,7 +21,7 @@ def test_dipeom4_ch2():
 
     driver.run_cc(method="ccsd")
     driver.run_hbar(method="ccsd")
-    driver.run_guess(method="dipcis", multiplicity=-1, nact_occupied=driver.system.noccupied_alpha, roots_per_irrep={"A1": 6})
+    driver.run_guess(method="dipcis", multiplicity=-1, nact_occupied=driver.system.noccupied_alpha, roots_per_irrep={"A1": 6}, use_symmetry=False)
     driver.run_dipeomcc(method="dipeom4", state_index=[0, 1, 2, 3, 4, 5])
 
     #

tests/ch2/test_dipeom4star_ch2.py

@@ -21,7 +21,7 @@ def test_dipeom4star_ch2():
 
     driver.run_cc(method="ccsd")
     driver.run_hbar(method="ccsdta")
-    driver.run_guess(method="dipcis", multiplicity=-1, nact_occupied=driver.system.noccupied_alpha, roots_per_irrep={"A1": 6})
+    driver.run_guess(method="dipcis", multiplicity=-1, nact_occupied=driver.system.noccupied_alpha, roots_per_irrep={"A1": 6}, use_symmetry=False)
     driver.run_dipeomcc(method="dipeom3", state_index=[0, 1])
     driver.run_dipccp4(method="dipeomccsdta_star", state_index=[0, 1])
 

tests/f2/test_deaeom3_f2.py

@@ -23,7 +23,7 @@ def test_deaeom3_f2():
     driver = Driver.from_pyscf(mf, nfrozen=2)
     driver.run_cc(method="ccsd")
     driver.run_hbar(method="ccsd")
-    driver.run_guess(method="deacis", nact_unoccupied=4, roots_per_irrep={"Ag": 5}, multiplicity=1)
+    driver.run_guess(method="deacis", nact_unoccupied=4, roots_per_irrep={"AG": 3}, multiplicity=1, use_symmetry=False)
     driver.run_deaeomcc(method="deaeom3", state_index=[0, 1, 2])
 
     expected_vee = [-1.42489070,

tests/f2/test_dipeom4_f2.py

@@ -19,7 +19,7 @@ def test_dipeom4_f2():
 
     driver.run_cc(method="ccsd")
     driver.run_hbar(method="ccsd")
-    driver.run_guess(method="dipcis", multiplicity=-1, nact_occupied=driver.system.noccupied_alpha, roots_per_irrep={"AG": 5})
+    driver.run_guess(method="dipcis", multiplicity=-1, nact_occupied=driver.system.noccupied_alpha, roots_per_irrep={"AG": 5}, use_symmetry=False)
 
     driver.options["davidson_out_of_core"] = True
     driver.run_dipeomcc(method="dipeom4", state_index=[0, 1])

tests/h2o/test_deaeom3_h2o.py

@@ -26,7 +26,7 @@ def test_deaeom3_h2o():
     assert np.allclose(-74.7347458944, driver.correlation_energy + driver.system.reference_energy, atol=1.0e-07)
 
     driver.run_hbar(method="ccsd")
-    driver.run_guess(method="deacis", roots_per_irrep={"A1": 5, "B1": 0, "B2": 0, "A2": 0}, multiplicity=1, nact_unoccupied=4)
+    driver.run_guess(method="deacis", roots_per_irrep={"A1": 5, "B1": 0, "B2": 0, "A2": 0}, multiplicity=1, nact_unoccupied=4, use_symmetry=False)
     driver.run_deaeomcc(method="deaeom3", state_index=[0, 1, 2, 3, 4])
 
     expected_ea_energy = [-1.0587336648, -1.1435694430, -1.1147055248, -0.7502349476, -0.7505287522]