Changed "get_active_pspace" to "get_active_triples_pspace", which is …

…more accurate. Updated all tests accordingly.

tests/chplus/test_eomcct3_chplus.py

@@ -1,7 +1,7 @@
 from pathlib import Path
 import numpy as np
 from ccpy.drivers.driver import Driver
-from ccpy.utilities.pspace import get_active_pspace
+from ccpy.utilities.pspace import get_active_triples_pspace
 
 TEST_DATA_DIR = str(Path(__file__).parents[1].absolute() / "data")
 
@@ -17,7 +17,7 @@ def test_eomcct3_chplus():
     # Set the active space
     driver.system.set_active_space(nact_occupied=1, nact_unoccupied=3)
     # Get the P space lists corresponding to this active space
-    t3_excitations = get_active_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
+    t3_excitations = get_active_triples_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
     # Run CC(P)
     driver.run_ccp(method="ccsdt_p", t3_excitations=t3_excitations)
     driver.run_hbar(method="ccsdt_p", t3_excitations=t3_excitations)
@@ -28,7 +28,7 @@ def test_eomcct3_chplus():
     irreps = ["A1", "A1", "A1", "B1", "B1", "A2", "A2"]
     # Run EOMCC(P)
     for state_index, irrep in zip(roots, irreps):
-        r3_excitations = get_active_pspace(driver.system, target_irrep=irrep)
+        r3_excitations = get_active_triples_pspace(driver.system, target_irrep=irrep)
         driver.run_eomccp(method="eomccsdt_p", state_index=state_index, t3_excitations=t3_excitations, r3_excitations=r3_excitations)
         driver.run_lefteomccp(method="left_ccsdt_p", state_index=state_index, t3_excitations=t3_excitations, r3_excitations=r3_excitations)
     # Perform CC(t;3) corrections using T(P), R(P), and L(P) within 2-body approximation

tests/chplus/test_eomcct3_full_chplus.py

@@ -1,7 +1,7 @@
 from pathlib import Path
 import numpy as np
 from ccpy.drivers.driver import Driver
-from ccpy.utilities.pspace import get_active_pspace
+from ccpy.utilities.pspace import get_active_triples_pspace
 
 TEST_DATA_DIR = str(Path(__file__).parents[1].absolute() / "data")
 
@@ -17,7 +17,7 @@ def test_eomcct3_full_chplus():
     # Set the active space
     driver.system.set_active_space(nact_occupied=1, nact_unoccupied=3)
     # Get the P space lists corresponding to this active space
-    t3_excitations = get_active_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
+    t3_excitations = get_active_triples_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
     # Run CC(P)
     driver.run_ccp(method="ccsdt_p", t3_excitations=t3_excitations)
     driver.run_hbar(method="ccsdt_p", t3_excitations=t3_excitations)
@@ -30,7 +30,7 @@ def test_eomcct3_full_chplus():
     irreps = ["A1", "A1", "A1", "B1", "B1", "A2", "A2"]
     # Run EOMCC(P)
     for state_index, irrep in zip(roots, irreps):
-        r3_excitations = get_active_pspace(driver.system, target_irrep=irrep)
+        r3_excitations = get_active_triples_pspace(driver.system, target_irrep=irrep)
         driver.run_eomccp(method="eomccsdt_p", state_index=state_index, t3_excitations=t3_excitations, r3_excitations=r3_excitations)
         driver.run_lefteomccp(method="left_ccsdt_p", state_index=state_index, t3_excitations=t3_excitations, r3_excitations=r3_excitations)
         # Perform the full CC(t;3) corrections using T(P), R(P), and L(P) 

tests/f2/test_cct3_p_f2.py

@@ -6,7 +6,7 @@
 import numpy as np
 from pyscf import scf, gto
 from ccpy.drivers.driver import Driver
-from ccpy.utilities.pspace import get_active_pspace
+from ccpy.utilities.pspace import get_active_triples_pspace
 
 def test_cct3_f2():
     geometry = [["F", (0.0, 0.0, -2.66816)], ["F", (0.0, 0.0, 2.66816)]]
@@ -25,7 +25,7 @@ def test_cct3_f2():
     driver = Driver.from_pyscf(mf, nfrozen=2)
     driver.system.print_info()
     driver.system.set_active_space(nact_occupied=5, nact_unoccupied=1)
-    t3_excitations = get_active_pspace(driver.system, target_irrep="AG")
+    t3_excitations = get_active_triples_pspace(driver.system, target_irrep="AG")
 
     driver.run_ccp(method="ccsdt_p", t3_excitations=t3_excitations)
     driver.run_hbar(method="ccsd")

tests/h2o/test_creom23_h2o.py

@@ -1,6 +1,6 @@
 """ 
 CR-EOMCC(2,3) for the asymmetrically stretched water molecule along 
-the H2O -> OH + H bond-breaking PEC corresponding to R = 3.6, taken 
+the H2O -> OH + H bond-breaking PEC at the point R(OH) = 3.6 bohr, taken
 from X. Li and J. Paldus, J. Chem. Phys. 133, 024102 (2010). The 
 basis set used is the "TZ" basis set, corresponding to cc-pVTZ with
 all polarization functions removed, resulting in a small basis that

tests/h2o/test_eomcct3_h2o.py

@@ -1,6 +1,6 @@
 """ 
-CR-EOMCC(2,3) for the asymmetrically stretched water molecule along 
-the H2O -> OH + H bond-breaking PEC corresponding to R = 3.6, taken 
+Excited-state CC(t;3) for the asymmetrically stretched water molecule along
+the H2O -> OH + H bond-breaking PEC at the point R(OH) = 3.6 bohr, taken
 from X. Li and J. Paldus, J. Chem. Phys. 133, 024102 (2010). The 
 basis set used is the "TZ" basis set, corresponding to cc-pVTZ with
 all polarization functions removed, resulting in a small basis that
@@ -11,7 +11,7 @@
 from pathlib import Path
 import numpy as np
 from ccpy.drivers.driver import Driver
-from ccpy.utilities.pspace import get_active_pspace
+from ccpy.utilities.pspace import get_active_triples_pspace
 
 TEST_DATA_DIR = str(Path(__file__).parents[1].absolute() / "data")
 
@@ -23,8 +23,8 @@ def test_cct3_a1_singlets_h2o():
         nfrozen=1,
     )
     driver.system.set_active_space(nact_occupied=3, nact_unoccupied=2)
-    t3_excitations = get_active_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
-    r3_excitations = get_active_pspace(driver.system, target_irrep="A'")
+    t3_excitations = get_active_triples_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
+    r3_excitations = get_active_triples_pspace(driver.system, target_irrep="A'")
 
     driver.run_ccp(method="ccsdt_p", t3_excitations=t3_excitations)
     driver.run_hbar(method="ccsdt_p", t3_excitations=t3_excitations)
@@ -56,8 +56,8 @@ def test_cct3_a2_singlets_h2o():
         nfrozen=1,
     )
     driver.system.set_active_space(nact_occupied=3, nact_unoccupied=2)
-    t3_excitations = get_active_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
-    r3_excitations = get_active_pspace(driver.system, target_irrep="A\"")
+    t3_excitations = get_active_triples_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
+    r3_excitations = get_active_triples_pspace(driver.system, target_irrep="A\"")
 
     driver.run_ccp(method="ccsdt_p", t3_excitations=t3_excitations)
     driver.run_hbar(method="ccsdt_p", t3_excitations=t3_excitations)
@@ -89,8 +89,8 @@ def test_cct3_a1_triplets_h2o():
         nfrozen=1,
     )
     driver.system.set_active_space(nact_occupied=3, nact_unoccupied=2)
-    t3_excitations = get_active_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
-    r3_excitations = get_active_pspace(driver.system, target_irrep="A'")
+    t3_excitations = get_active_triples_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
+    r3_excitations = get_active_triples_pspace(driver.system, target_irrep="A'")
 
     driver.run_ccp(method="ccsdt_p", t3_excitations=t3_excitations)
     driver.run_hbar(method="ccsdt_p", t3_excitations=t3_excitations)
@@ -122,8 +122,8 @@ def test_cct3_a2_triplets_h2o():
         nfrozen=1,
     )
     driver.system.set_active_space(nact_occupied=3, nact_unoccupied=2)
-    t3_excitations = get_active_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
-    r3_excitations = get_active_pspace(driver.system, target_irrep="A\"")
+    t3_excitations = get_active_triples_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
+    r3_excitations = get_active_triples_pspace(driver.system, target_irrep="A\"")
 
     driver.run_ccp(method="ccsdt_p", t3_excitations=t3_excitations)
     driver.run_hbar(method="ccsdt_p", t3_excitations=t3_excitations)

tests/h6/test_acct3_h6.py

@@ -11,7 +11,7 @@
 import numpy as np
 from pyscf import gto, scf
 from ccpy.drivers.driver import Driver
-from ccpy.utilities.pspace import get_active_pspace
+from ccpy.utilities.pspace import get_active_triples_pspace
 
 def h6_geometry(r):
     theta = [2.0*np.pi/6 * n for n in range(6)]
@@ -45,7 +45,7 @@ def test_acct3_h6():
     driver = Driver.from_pyscf(mf, nfrozen=0)
     driver.system.print_info()
     driver.system.set_active_space(nact_occupied=3, nact_unoccupied=3)
-    t3_excitations = get_active_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
+    t3_excitations = get_active_triples_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
     driver.run_ccp(method="accsdt_p", acparray=[1., 0., 1., 0., 0.], t3_excitations=t3_excitations)
     driver.run_hbar(method="ccsd")
     driver.run_leftcc(method="left_ccsd")
@@ -57,7 +57,7 @@ def test_acct3_h6():
     driver = Driver.from_pyscf(mf, nfrozen=0)
     driver.system.print_info()
     driver.system.set_active_space(nact_occupied=3, nact_unoccupied=3)
-    t3_excitations = get_active_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
+    t3_excitations = get_active_triples_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
     driver.run_ccp(method="accsdt_p", acparray=[1., 0., 0.5, 0.5, 0.], t3_excitations=t3_excitations)
     driver.run_hbar(method="ccsd")
     driver.run_leftcc(method="left_ccsd")
@@ -69,7 +69,7 @@ def test_acct3_h6():
     driver = Driver.from_pyscf(mf, nfrozen=0)
     driver.system.print_info()
     driver.system.set_active_space(nact_occupied=3, nact_unoccupied=3)
-    t3_excitations = get_active_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
+    t3_excitations = get_active_triples_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
     d3 = driver.system.noccupied_alpha/driver.system.norbitals
     d4 = driver.system.nunoccupied_alpha/driver.system.norbitals
     driver.run_ccp(method="accsdt_p", acparray=[1., 0., d3, d4, 0.], t3_excitations=t3_excitations)
@@ -83,7 +83,7 @@ def test_acct3_h6():
     driver = Driver.from_pyscf(mf, nfrozen=0)
     driver.system.print_info()
     driver.system.set_active_space(nact_occupied=3, nact_unoccupied=3)
-    t3_excitations = get_active_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
+    t3_excitations = get_active_triples_pspace(driver.system, target_irrep=driver.system.reference_symmetry)
     driver.run_ccp(method="accsdt_p", acparray=[1., 0., 0., 1., 0.], t3_excitations=t3_excitations)
     driver.run_hbar(method="ccsd")
     driver.run_leftcc(method="left_ccsd")