Added few more tests: two for IP- and EA-CRCC(2,3) and one for UHF-CC…

…SDT on F2.

tests/chplus/test_creacc23_chplus.py

@@ -0,0 +1,38 @@
+"""EA-EOMCCSD(2h-1p) computation used to describe the spectrum of the
+open-shell CH molecule by attaching an electron to closed-shell CH+."""
+
+import pytest
+from pathlib import Path
+import numpy as np
+from ccpy import Driver
+
+TEST_DATA_DIR = str(Path(__file__).parents[1].absolute() / "data")
+
+@pytest.mark.short
+def test_eaeom2_chplus():
+    driver = Driver.from_gamess(
+        logfile=TEST_DATA_DIR + "/chplus/chplus.log",
+        fcidump=TEST_DATA_DIR + "/chplus/chplus.FCIDUMP",
+        nfrozen=0,
+    )
+    driver.system.print_info()
+
+    driver.run_cc(method="ccsd")
+    driver.run_hbar(method="ccsd")
+    driver.run_guess(method="eacisd", multiplicity=-1, nact_occupied=3, nact_unoccupied=8,
+                     roots_per_irrep={"A1": 2, "B1": 2, "B2": 2, "A2": 2})
+    driver.run_eaeomcc(method="eaeom2", state_index=[0, 1, 2, 3, 4, 5, 6, 7])
+    driver.run_lefteaeomcc(method="left_eaeom2", state_index=[0, 1, 2, 3, 4, 5, 6, 7])
+    driver.run_eaccp3(method="creacc23", state_index=[0, 1, 2, 3, 4, 5, 6, 7])
+
+    #
+    # Check the results
+    #
+    expected_vee = [-0.19558721, -0.16826126, -0.37794266, -0.08109635, -0.37794266, -0.08109635, -0.29285023, -0.19558721]
+    expected_crcc23 = [-38.2862219438, -38.2467552810, -38.3950222424, -38.0988834026, -38.3950222424, -38.0988834026, -38.3741059608, -38.2881834536]
+    for i, (vee, veep3) in enumerate(zip(expected_vee, expected_crcc23)):
+        assert np.allclose(driver.vertical_excitation_energy[i], vee, atol=1.0e-07, rtol=1.0e-07)
+        assert np.allclose(driver.system.reference_energy + driver.correlation_energy + driver.vertical_excitation_energy[i] + driver.deltap3[i]["D"], veep3, atol=1.0e-07, rtol=1.0e-07)
+
+if __name__ == "__main__":
+    test_eaeom2_chplus()

tests/data/chplus/olsen.gbs

@@ -0,0 +1,36 @@
+spherical
+
+****
+C     0
+S    9   1.00
+      6.665000D+03           6.920000D-04
+      1.000000D+03           5.329000D-03
+      2.280000D+02           2.707700D-02
+      6.471000D+01           1.017180D-01
+      2.106000D+01           2.747400D-01
+      7.495000D+00           4.485640D-01
+      2.797000D+00           2.850740D-01
+      5.215000D-01           1.520400D-02
+      1.596000D-01          -3.191000D-03
+S    9   1.00
+      6.665000D+03          -1.460000D-04
+      1.000000D+03          -1.154000D-03
+      2.280000D+02          -5.725000D-03
+      6.471000D+01          -2.331200D-02
+      2.106000D+01          -6.395500D-02
+      7.495000D+00          -1.499810D-01
+      2.797000D+00          -1.272620D-01
+      5.215000D-01           5.445290D-01
+      1.596000D-01           5.804960D-01
+S    1   1.00
+      1.596000D-01           1.000000D+00
+S    1   1.00
+      0.0469000              1.0000000
+P    1   1.00
+      1.517000D-01           1.000000D+00
+P    1   1.00
+      0.0404100              1.0000000
+D    1   1.00
+      5.500000D-01           1.0000000
+****
+

tests/f2/test_ccsdt_f2_uhf.py

@@ -0,0 +1,26 @@
+import numpy as np
+from pyscf import scf, gto
+from ccpy import Driver
+
+def test_ccsdt_f2():
+    geometry = [["F", (0.0, 0.0, -2.66816)],
+                ["F", (0.0, 0.0, 2.66816)]]
+    mol = gto.M(
+        atom=geometry,
+        basis="cc-pvdz",
+        charge=0,
+        spin=0,
+        symmetry="D2H",
+        cart=True,
+        unit="Bohr",
+    )
+    mf = scf.UHF(mol)
+    mf.kernel()
+    driver = Driver.from_pyscf(mf, nfrozen=2, uhf=True)
+    driver.system.print_info()
+    driver.run_cc(method="ccsdt")
+
+    assert np.allclose(driver.system.reference_energy + driver.correlation_energy, -199.058201, rtol=1.0e-07, atol=1.0e-07)
+
+if __name__ == "__main__":
+    test_ccsdt_f2()

tests/ohminus/test_cripcc23_ohminus.py

@@ -35,16 +35,11 @@ def test_cripcc23_ohminus():
     # Check the results
     #
     expected_vee = [-0.02049758, 0.56909275, 0.14122875, 0.60699750, 0.61645987, 0.70904961, 0.51783683, 0.58412700]
+    expected_crcc23 = [-75.5437471773, -75.1404066669, -75.3840902578, -75.1776050392, -75.0853359523, -74.8867671659, -75.2687622370, -75.2408992393]
+    for i, (vee, veep3) in enumerate(zip(expected_vee, expected_crcc23)):
+        assert np.allclose(driver.vertical_excitation_energy[i], vee, atol=1.0e-07, rtol=1.0e-07)
+        assert np.allclose(driver.system.reference_energy + driver.correlation_energy + driver.vertical_excitation_energy[i] + driver.deltap3[i]["D"], veep3, atol=1.0e-07, rtol=1.0e-07)
 
-    print("Excitation Spectrum of Target Species")
-    for i, vee in enumerate(expected_vee):
-        print(f"Root {i}")
-        assert np.allclose(driver.vertical_excitation_energy[i], vee)
-        en = driver.vertical_excitation_energy[i] - driver.vertical_excitation_energy[0]
-        print(f"     IP-EOMCCSD = {en*27.2114} eV") 
-        for denom in ['A', 'B', 'C', 'D']:
-            cren = en + driver.deltap3[i][denom] - driver.deltap3[0][denom]
-            print(f"     CR-IP-EOMCCSD_{denom} = {cren*27.2114} eV") 
 
 if __name__ == "__main__":
     test_cripcc23_ohminus()