refactor

Author: brianz98

forte/options.yaml

@@ -143,6 +143,14 @@ Driver:
     type: bool
     default: False
     help: "Save orbitals to file if true"
+  WRITE_INTDUMP:
+    type: bool
+    default: False
+    help: "Write the ForteIntegral object to INTDUMP file in FCIDUMP format"
+  INTDUMP_NAME:
+    type: str
+    default: "INTDUMP"
+    help: "The name of the INTDUMP file to write to. Used only if WRITE_INTDUMP is true."
 
 AVAS:
   AVAS:

forte/proc/dsrg.py

@@ -179,43 +179,9 @@ def __init__(self, active_space_solver, state_weights_map, mo_space_info, ints,
                 self.mo_space_info, self.ints, self.scf_info, inactive_mix, active_mix, semi_threshold
             )
 
-    def write_to_fcidump(self):
-        "Writes integrals to FCIDUMP in PYSCF format"
-
-        if not os.path.exists('INTDUMP'):
-
-            mos = self.mo_space_info.corr_absolute_mo("CORRELATED") 
-            nmo = len(mos)
-            a = self.ints.oei_a_block(mos,mos)
-            ab = self.ints.tei_ab_block(mos,mos,mos,mos)
-            tol = 1.0e-15
-            fcidump_string = f"""&FCI NORB={nmo},NELEC={12},UHF=.FALSE.,ORBSYM={"1,"*(nmo)}MS2={0},ISYM=1
-&END
-"""
-            print("...writing integrals to INTDUMP")
-            #transform to chemist notation
-            for i in range(nmo):
-                for j in range(0, i+1):
-                    for k in range(0, nmo):
-                        for l in range(0, k+1):
-                            if abs(ab[i][k][j][l]) > tol:
-                                fcidump_string += f"{ab[i][k][j][l]:.20e} {i+1:4d}{j+1:4d}{k+1:4d}{l+1:4d}\n"
-            for i in range(0, nmo):
-                for j in range(0, i+1):
-                    if abs(a[i][j]) > tol:
-                        fcidump_string += f"{a[i][j]:.20e} {i+1:4d}{j+1:4d}{0:4d}{0:4d}\n"
-            fcidump_string += f"{self.ints.nuclear_repulsion_energy() + self.ints.frozen_core_energy()}  {0:4d}{0:4d}{0:4d}{0:4d}"
-
-            with open("INTDUMP", "w") as f:
-                f.write(fcidump_string)
-
-            raise psi4.p4util.PsiException("Written integrals to INTDUMP")
-
     def make_dsrg_solver(self):
         args = (self.rdms, self.scf_info, self.options, self.ints, self.mo_space_info)
 
-        self.write_to_fcidump()
-
         if self.solver_type in ["MRDSRG", "DSRG-MRPT2", "DSRG-MRPT3", "THREE-DSRG-MRPT2"]:
             self.dsrg_solver = forte.make_dsrg_method(*args)
             self.dsrg_solver.set_state_weights_map(self.state_weights_map)