Initial work on separating AVAS from ASET

forte/modules/objects_factory_psi4.py

@@ -18,7 +18,7 @@
 
 from forte.data import ForteData
 
-from forte.proc.orbital_helpers import add_orthogonal_vectors, orbital_projection, dmrg_initial_orbitals
+from forte.proc.orbital_helpers import add_orthogonal_vectors, make_avas_orbitals, dmrg_initial_orbitals
 from forte.proc.external_active_space_solver import write_wavefunction, read_wavefunction
 
 from .module import Module
@@ -358,7 +358,10 @@ def prepare_forte_objects_from_wavefunction(self, data, temp_mo_space_info):
             The MO space information object
         """
         # Call methods that project the orbitals (AVAS, embedding)
-        data.mo_space_info = orbital_projection(data.psi_wfn, data.options, temp_mo_space_info)
+        if data.options.get_bool("AVAS"):
+            make_avas_orbitals(data)
+
+        data.mo_space_info = temp_mo_space_info  # TODO this should be removed
 
         # Reorder active orbitals for DMRG after AVAS
         if data.options.get_str("ACTIVE_SPACE_SOLVER") in ["DMRG", "BLOCK2"]:

forte/proc/orbital_helpers.py

@@ -59,36 +59,33 @@ def dump_orbitals(wfn, filename="forte_Ca.npz"):
     psi4.core.print_out(" Done\n")
 
 
-def orbital_projection(ref_wfn, options, mo_space_info):
+def make_avas_orbitals(data):
     """
-    Functions that pre-rotate orbitals before calculations;
-    Requires a set of reference orbitals and mo_space_info.
-
-    AVAS: an automatic active space selection and projection;
-    Embedding: simple frozen-orbital embedding with the overlap projector.
-
-    Return a Forte MOSpaceInfo object
+    Makes atomic valence active space (AVAS) orbitals.
+    Used to automate active space selection. It requires a set of reference orbitals
     """
-    if options.get_bool("AVAS"):
-        # Find the subspace projector
-        # - Parse the subspace planes for pi orbitals
-        from .aosubspace import parse_subspace_pi_planes
+    # Find the subspace projector
+    # - Parse the subspace planes for pi orbitals
+    from .aosubspace import parse_subspace_pi_planes
+
+    pi_planes = parse_subspace_pi_planes(data.psi_wfn.molecule(), data.options.get_list("SUBSPACE_PI_PLANES"))
 
-        pi_planes = parse_subspace_pi_planes(ref_wfn.molecule(), options.get_list("SUBSPACE_PI_PLANES"))
+    # - Create the AO subspace projector
+    ps = forte.make_aosubspace_projector(data.psi_wfn, data.options, pi_planes)
 
-        # - Create the AO subspace projector
-        ps = forte.make_aosubspace_projector(ref_wfn, options, pi_planes)
+    # Apply the projector to rotate orbitals
+    forte.make_avas(data.psi_wfn, data.options, ps)
 
-        # Apply the projector to rotate orbitals
-        forte.make_avas(ref_wfn, options, ps)
 
+def make_embedding_orbitals(data):
+    """
+    Implements a simple frozen-orbital embedding with the overlap projector (ASET(mf)).
+    Return a Forte MOSpaceInfo object
+    """
     # Create the fragment(embedding) projector and apply to rotate orbitals
-    if options.get_bool("EMBEDDING"):
-        forte.print_method_banner(["Frozen-orbital Embedding", "Nan He"])
-        fragment_projector, fragment_nbf = forte.make_fragment_projector(ref_wfn)
-        return forte.make_embedding(ref_wfn, options, fragment_projector, fragment_nbf, mo_space_info)
-    else:
-        return mo_space_info
+    forte.print_method_banner(["Frozen-orbital Embedding", "Nan He"])
+    fragment_projector, fragment_nbf = forte.make_fragment_projector(data.psi_wfn)
+    return forte.make_embedding(data.psi_wfn, data.options, fragment_projector, fragment_nbf, data.mo_space_info)
 
 
 def dmrg_initial_orbitals(wfn, options, mo_space_info):

forte/pymodule.py

@@ -61,7 +61,7 @@
     make_hamiltonian,
 )
 from forte.proc.dsrg import ProcedureDSRG
-from forte.proc.orbital_helpers import dump_orbitals
+from forte.proc.orbital_helpers import dump_orbitals, make_embedding_orbitals
 
 
 def forte_driver(data: ForteData):
@@ -172,7 +172,7 @@ def energy_forte(name, **kwargs):
     elif data.options.get_str("INT_TYPE") == "PYSCF":
         data = ObjectsFromPySCF(kwargs.get("pyscf_obj"), options=kwargs).run(data)
     else:
-        data = ObjectsFromPsi4(**kwargs).run(data)
+        data = ObjectsFromPsi4(**kwargs).run(data)  # <--- This is where AVAS runs
 
     start = time.time()
 
@@ -204,6 +204,10 @@ def energy_forte(name, **kwargs):
         data = MCSCF(active_space_solver_type).run(data)
         energy = data.results.value("mcscf energy")
 
+    if data.options.get_bool("EMBEDDING"):
+        data.mo_space_info = make_embedding_orbitals(data)
+        data.ints = forte.make_ints_from_psi4(data.psi_wfn, data.options, data.scf_info, data.mo_space_info)
+
     # Run a method
     if job_type == "NONE":
         psi4.core.set_scalar_variable("CURRENT ENERGY", energy)