Checkout tests.

tests/chemps2/dmrgscf-1/input.dat

@@ -19,12 +19,12 @@ cholesky_tolerance 1e-10
 }
 
 set forte{
-job_type                  casscf
+job_type                  mcscf_two_step
 int_type                  cholesky
 cholesky_tolerance        1e-10
 casscf_g_convergence      1e-7
 casscf_e_convergence      1e-8
-casscf_ci_solver          dmrg
+active_space_solver       dmrg
 restricted_docc           [2,0,0,0,0,2,0,0]
 active                    [1,0,1,1,0,1,1,1]
 dmrg_sweep_states         [   500,  1000,  2000 ]

tests/chemps2/dmrgscf-2/input.dat

@@ -25,7 +25,7 @@ ints_tolerance 0.0
 
 set forte{
 job_type                  mcscf_two_step
-casscf_ci_solver          dmrg
+active_space_solver       dmrg
 avg_state                 [[0,1,2], [1,1,1], [2,1,1]]
 restricted_docc           [    1,    0,    0,    0 ]
 active                    [    3,    0,    4,    2 ]

tests/chemps2/dmrgscf-3/input.dat

@@ -41,9 +41,9 @@ compare_values(ref_scf, escf, 8, "DF-RHF/def2-SVP Energy")
 set forte {
 int_type                  df
 job_type                  mcscf_two_step
+active_space_solver       dmrg
 restricted_docc           [9,6,0,0,0,0,7,7]
 active                    [0,0,2,3,2,3,0,0]
-casscf_ci_solver          dmrg
 dmrg_sweep_states         [  200,  500, 1000,  2000 ]
 dmrg_sweep_energy_conv    [ 1e-6, 1e-8, 1e-8, 1e-10 ]
 dmrg_sweep_max_sweeps     [    5,    5,    5,   100 ]

tests/code/test_determinant.hpp

@@ -1,5 +1,32 @@
-#ifndef _test_determinant_
-#define _test_determinant_
+/*
+ * @BEGIN LICENSE
+ *
+ * Forte: an open-source plugin to Psi4 (https://github.com/psi4/psi4)
+ * that implements a variety of quantum chemistry methods for strongly
+ * correlated electrons.
+ *
+ * Copyright (c) 2012-2024 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ *
+ * The copyrights for code used from other parties are included in
+ * the corresponding files.
+ *
+ * This program is free software: you can redistribute it and/or modify
+ * it under the terms of the GNU Lesser General Public License as published by
+ * the Free Software Foundation, either version 3 of the License, or
+ * (at your option) any later version.
+ *
+ * This program is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public License
+ * along with this program.  If not, see http://www.gnu.org/licenses/.
+ *
+ * @END LICENSE
+ */
+
+#pragma once
 
 #include <cstddef>
 #include <vector>
@@ -359,5 +386,3 @@ template <size_t N> void test_determinantimpl_count_functions() {
         REQUIRE(d.npair() == npair);
     }
 }
-
-#endif // _test_determinant_

tests/manual/fci-1/input.dat

@@ -0,0 +1,24 @@
+# forte/tests/manual/fci-1/input.dat
+
+import forte
+
+molecule li2 {
+0 1
+Li
+Li 1 1.6
+}
+
+set {
+    basis cc-pVDZ
+    reference rhf
+}
+
+set forte {
+    active_space_solver fci
+}
+
+# run a RHF computation
+E_scf, scf_wfn = energy('scf', return_wfn=True)
+
+# pass the RHF orbitals to Forte and run a FCI computation
+energy('forte', ref_wfn=scf_wfn)