Update license date

Author: fevangelista

AUTHORS

@@ -1,7 +1,12 @@
 All contributors, in alphabetical order:
 
-Francesco A. Evangelista <[email protected]>
-Kevin P. Hannon <[email protected]>
-Chenyang Li <[email protected]>
-Jeffrey Schriber <[email protected]>
-Tianyuan Zhang <[email protected]>
+Chenxi Cai
+Francesco A. Evangelista
+Kevin P. Hannon
+Nan He
+Renke Huang
+Chenyang Li
+Jeffrey Schriber
+Nicholas Stair
+Shuhe Wang
+Tianyuan Zhang

__init__.py

@@ -50,22 +50,20 @@
 register_forte_options(forte_options) # py-side
 forte.read_options(forte_options) # c++-side
 
-# If we are running psi4, puths the options defined in forte_options to psi
+# If we are running psi4, push the options defined in forte_options to psi
 if 'psi4' in sys.modules:
     psi_options = psi4.core.get_options()
     psi_options.set_current_module('FORTE')
     forte_options.push_options_to_psi4(psi_options)
 
+    # Here we add array options since they are not yet supporte in the ForteOptions class
 #    /*- Number of frozen occupied orbitals per irrep (in Cotton order) -*/
     psi_options.add_array("FROZEN_DOCC");
-
 #    /*- Number of restricted doubly occupied orbitals per irrep (in Cotton
 #     * order) -*/
     psi_options.add_array("RESTRICTED_DOCC");
-
 #    /*- Number of active orbitals per irrep (in Cotton order) -*/
     psi_options.add_array("ACTIVE");
-
 #    /*- Number of restricted unoccupied orbitals per irrep (in Cotton order)
 #     * -*/
     psi_options.add_array("RESTRICTED_UOCC");
@@ -80,15 +78,10 @@
 #    -*/
     psi_options.add_array("ROTATE_MOS");
 
-#    //////////////////////////////////////////////////////////////
 #    /// OPTIONS FOR STATE-AVERAGE CASCI/CASSCF
-#    //////////////////////////////////////////////////////////////
 #    /*- An array of states [[irrep1, multi1, nstates1], [irrep2, multi2, nstates2], ...] -*/
     psi_options.add_array("AVG_STATE");
 #    /*- An array of weights [[w1_1, w1_2, ..., w1_n], [w2_1, w2_2, ..., w2_n], ...] -*/
     psi_options.add_array("AVG_WEIGHT");
 #    /*- Number of roots per irrep (in Cotton order) -*/
     psi_options.add_array("NROOTPI");
-
-
-

src/base_classes/active_space_solver.cc

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/base_classes/active_space_solver.h

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/base_classes/forte_options.h

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/base_classes/mo_space_info.cc

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER,
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER,
  * AUTHORS).
  *
  * The copyrights for code used from other parties are included in
@@ -47,8 +47,6 @@ MOSpaceInfo::MOSpaceInfo(psi::Dimension& nmopi) : nirrep_(nmopi.n()), nmopi_(nmo
     }
 }
 
-MOSpaceInfo::~MOSpaceInfo() {}
-
 size_t MOSpaceInfo::size(const std::string& space) {
     size_t s = 0;
     if (composite_spaces_.count(space) == 0) {

src/base_classes/mo_space_info.h

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER,
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER,
  * AUTHORS).
  *
  * The copyrights for code used from other parties are included in
@@ -106,8 +106,10 @@ using SpaceInfo = std::pair<psi::Dimension, std::vector<MOInfo>>;
  */
 class MOSpaceInfo {
   public:
+    // ==> Class Constructor <==
     MOSpaceInfo(psi::Dimension& nmopi);
-    ~MOSpaceInfo();
+
+    // ==> Class Interface <==
 
     /// @return The names of orbital spaces
     std::vector<std::string> space_names() const { return space_names_; }
@@ -132,13 +134,13 @@ class MOSpaceInfo {
     size_t nirrep() { return nirrep_; }
 
   private:
-    std::pair<SpaceInfo, bool> read_mo_space(const std::string& space, psi::Options& options);
+    // ==> Class Data <==
 
     /// The number of irreducible representations
     size_t nirrep_;
     /// The number of molecular orbitals per irrep
     psi::Dimension nmopi_;
-    /// The mo space info
+    /// Information about each elementary space stored in a map
     std::map<std::string, SpaceInfo> mo_spaces_;
 
     std::vector<std::string> elementary_spaces_{"FROZEN_DOCC", "RESTRICTED_DOCC", "ACTIVE",
@@ -158,10 +160,16 @@ class MOSpaceInfo {
         {"GENERALIZED PARTICLE", {"ACTIVE", "RESTRICTED_UOCC"}},
         {"CORE", {"RESTRICTED_DOCC"}},
         {"VIRTUAL", {"RESTRICTED_UOCC"}}};
+
     /// The names of the orbital spaces
     std::vector<std::string> space_names_;
+
     /// The map from all MO to the correlated MOs (excludes frozen core/virtual)
     std::vector<size_t> mo_to_cmo_;
+
+    // ==> Class functions <==
+    /// Read information about each elementary space from the psi Options object
+    std::pair<SpaceInfo, bool> read_mo_space(const std::string& space, psi::Options& options);
 };
 
 std::shared_ptr<MOSpaceInfo> make_mo_space_info(std::shared_ptr<psi::Wavefunction> ref_wfn,

src/base_classes/reference.cc

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/base_classes/reference.h

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.
@@ -38,6 +38,8 @@ class MOSpaceInfo;
 
 class Reference {
   public:
+    // ==> Class Interface <==
+
     /// Obtain reference energy
     double get_Eref() { return Eref_; }
 
@@ -124,6 +126,8 @@ class Reference {
     }
 
   protected:
+    // ==> Class Data <==
+
     /// Reference energy (include frozen-core and nuclear repulsion)
     double Eref_ = 0.0;
 
@@ -149,7 +153,7 @@ class Reference {
     ambit::Tensor g3bbb_;
 };
 
-double compute_Eref_from_reference(Reference &ref, std::shared_ptr<ForteIntegrals> ints,
+double compute_Eref_from_reference(Reference& ref, std::shared_ptr<ForteIntegrals> ints,
                                    std::shared_ptr<MOSpaceInfo> mo_space_info, double Enuc);
 } // namespace forte
 

src/base_classes/scf_info.h

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/base_classes/state_info.cc

@@ -1,4 +1,33 @@
+/*
+ * @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) 2012-2019 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
+ */
+
 #include "psi4/libpsi4util/process.h"
+#include "psi4/libmints/wavefunction.h"
 #include "psi4/libmints/molecule.h"
 
 #include "state_info.h"

src/base_classes/state_info.h

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.
@@ -29,7 +29,9 @@
 #ifndef _state_info_h_
 #define _state_info_h_
 
-#include "psi4/libmints/wavefunction.h"
+namespace psi {
+class Wavefunction;
+}
 
 namespace forte {
 

src/casscf/casscf.cc

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/casscf/casscf.h

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/cc/cc.cc

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/cc/cc.h

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/ci_rdm/ci_rdms.cc

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/ci_rdm/ci_rdms.h

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/ci_rdm/ci_rdms_dynamic.cc

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/dmrg/dmrgscf.cc

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/dmrg/dmrgscf.h

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/dmrg/dmrgsolver.cc

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/dmrg/dmrgsolver.h

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/fci/binary_graph.cc

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/fci/fci_solver.cc

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

src/fci/fci_solver.h

@@ -5,7 +5,7 @@
  * that implements a variety of quantum chemistry methods for strongly
  * correlated electrons.
  *
- * Copyright (c) 2012-2017 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
+ * Copyright (c) 2012-2019 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.
@@ -30,6 +30,7 @@
 #define _fci_solver_h_
 
 #include "base_classes/active_space_solver.h"
+#include "psi4/libmints/dimension.h"
 
 namespace forte {