Renaming of excited states dipoles

doc/sphinxman/source/glossary_psivariables.rst

@@ -127,20 +127,6 @@ PSI Variables by Alpha
    energy [Eh] and correlation correction components [Eh] for the compound
    method requested through cbs().
 
-.. psivar:: CCname ROOT n Da
-   CCname ROOT n (h) Da
-   CCname ROOT n Da - h TRANSITION
-
-   Alpha spin block of the density matrix the requested coupled cluster level of theory and root *n* (number starts at GS = 0).
-   Conventions for root indexing and whether h refers to transition or root irrep are as in :ref:`sec:psivarnotes`.
-
-.. psivar:: CCname ROOT n Db
-   CCname ROOT n (h) Db
-   CCname ROOT n Db - h TRANSITION
-
-   Beta spin block of the density matrix the requested coupled cluster level of theory and root *n* (number starts at GS = 0).
-   Conventions for root indexing and whether h refers to transition or root irrep are as in :ref:`sec:psivarnotes`.
-
 .. psivar:: CCname ROOT n DIPOLE
    CCname ROOT n (h) DIPOLE
    CCname ROOT n DIPOLE - h TRANSITION

psi4/driver/procrouting/proc.py

@@ -3209,10 +3209,10 @@ def run_cc_property(name, **kwargs):
                                          f"CC ROOT {total_idx} {{}} - {trans_h_lbl} TRANSITION",
                                     f"{title} ROOT {i} ({root_h_lbl}) {{}}", f"CC ROOT {i} ({root_h_lbl}) {{}}"}
                     oe.set_names(set_of_names)
-                    Da = ccwfn.variable(root_title + " Da")
+                    Da = ccwfn.get_alpha_density(root_title + " Da")
                     oe.set_Da_so(Da)
                     if not ccwfn.same_a_b_dens():
-                        Db = ccwfn.variable(root_title + " Db")
+                        Db = ccwfn.get_beta_density(root_title + " Db")
                         oe.set_Db_so(Db)
                     oe.compute()
 

psi4/src/export_wavefunction.cc

@@ -319,7 +319,9 @@ void export_wavefunction(py::module& m) {
         .def("set_PCM", &Wavefunction::set_PCM, "Set the PCM object")
         .def("get_PCM", &Wavefunction::get_PCM, "Get the PCM object")
 #endif
-        .def("PCM_enabled", &Wavefunction::PCM_enabled, "Whether running a PCM calculation");
+        .def("PCM_enabled", &Wavefunction::PCM_enabled, "Whether running a PCM calculation")
+        .def("get_alpha_density", [](Wavefunction& wfn, std::string name) {return wfn.Da_map_[name] ;}, "Experimental!")
+        .def("get_beta_density", [](Wavefunction& wfn, std::string name) {return wfn.Db_map_[name] ;}, "Experimental!");
 
     py::class_<scf::HF, std::shared_ptr<scf::HF>, Wavefunction>(m, "HF", "docstring")
         .def("compute_fvpi", &scf::HF::compute_fvpi, "Update number of frozen virtuals")

psi4/src/psi4/cc/ccdensity/ccdensity.cc

@@ -395,7 +395,7 @@ PsiReturnType ccdensity(std::shared_ptr<ccenergy::CCEnergyWavefunction> ref_wfn,
                 auto ref_Da_so = ref_wfn->Da();
                 ref_Da_so->copy(Pa_so);
             } else {
-                array_saver_state(*ref_wfn, &(rho_params[i]), "Da", Pa_so);
+                density_saver(*ref_wfn, &(rho_params[i]), "Da", Pa_so);
             }
         } else {
             auto Pa_so = linalg::triplet(ref_wfn->Ca(), Pa_x, ref_wfn->Ca(), false, false, true);
@@ -406,19 +406,13 @@ PsiReturnType ccdensity(std::shared_ptr<ccenergy::CCEnergyWavefunction> ref_wfn,
                 ref_Da_so->copy(Pa_so);
                 ref_Db_so->copy(Pb_so);
             } else {
-                array_saver_state(*ref_wfn, &(rho_params[i]), "Da", Pa_so);
-                array_saver_state(*ref_wfn, &(rho_params[i]), "Db", Pb_so);
+                density_saver(*ref_wfn, &(rho_params[i]), "Da", Pa_so);
+                density_saver(*ref_wfn, &(rho_params[i]), "Db", Pb_so);
             }
         }
 
         // For psivar scraper
 
-        // Process::environment.globals["CCname ROOT n Da"]
-        // Process::environment.globals["CCname ROOT n Da - h TRANSITION"]
-        // Process::environment.globals["CCname ROOT n (h) Da"]
-        // Process::environment.globals["CCname ROOT n Db"]
-        // Process::environment.globals["CCname ROOT n Db - h TRANSITION"]
-        // Process::environment.globals["CCname ROOT n (h) Db"]
         // Process::environment.globals["CCname ROOT n DIPOLE"]
         // Process::environment.globals["CCname ROOT n DIPOLE - h TRANSITION"]
         // Process::environment.globals["CCname ROOT n (h) DIPOLE"]

psi4/src/psi4/cc/ccdensity/ccdensity.h

@@ -45,8 +45,8 @@ namespace ccdensity {
 void scalar_saver_ground(ccenergy::CCEnergyWavefunction& wfn, struct TD_Params *S, const std::string suffix, double val);
 // Save a scalar describing a excited->excited transition.
 void scalar_saver_excited(ccenergy::CCEnergyWavefunction& wfn, struct TD_Params *S, struct TD_Params *U, const std::string suffix, double val);
-// Save a scalar describing a single excited transition.
-void array_saver_state(ccenergy::CCEnergyWavefunction& wfn, struct RHO_Params *S, const std::string suffix, SharedMatrix val);
+// Save a density.
+void density_saver(ccenergy::CCEnergyWavefunction& wfn, struct RHO_Params *S, const std::string suffix, SharedMatrix val);
 
 }
 }

psi4/src/psi4/cc/ccdensity/wfn_saver.cc

@@ -90,7 +90,7 @@ void scalar_saver_excited(ccenergy::CCEnergyWavefunction& wfn, struct TD_Params
     }
 }
 
-void array_saver_state(ccenergy::CCEnergyWavefunction& wfn, struct RHO_Params *S, const std::string suffix, SharedMatrix val) {
+void density_saver(ccenergy::CCEnergyWavefunction& wfn, struct RHO_Params *S, const std::string suffix, SharedMatrix val) {
     auto target_sym = moinfo.sym ^ S->R_irr;
     auto idx_num = S->R_root + static_cast<int>(S->R_irr == 0);
     auto total_idx = wfn.total_indices[{idx_num, target_sym}];
@@ -103,13 +103,19 @@ void array_saver_state(ccenergy::CCEnergyWavefunction& wfn, struct RHO_Params *S
     } else {
         throw PSIEXCEPTION("Unknown wfn type");
     }
+
+    if (suffix != "Da" and suffix != "Db") {
+        throw PSIEXCEPTION("Unknown spin type.");
+    }
+    std::map<std::string, SharedMatrix>& density_map = (suffix == "Da") ? wfn.Da_map_ : wfn.Db_map_;
+
     for (const auto name: names) {
         auto varname = name + " ROOT " + std::to_string(idx_num) + " (" + moinfo.labels[target_sym] + ") " + suffix;
-        wfn.set_array_variable(varname, val);
+        density_map[varname] = val;
         varname = name + " ROOT " + std::to_string(total_idx) + " " + suffix;
-        wfn.set_array_variable(varname, val);
+        density_map[varname] = val;
         varname = name + " ROOT " + std::to_string(total_idx) + " " + suffix + " - " + trans_irr_lbl + " TRANSITION";
-        wfn.set_array_variable(varname, val);
+        density_map[varname] = val;
     }
 }
 

psi4/src/psi4/libmints/wavefunction.h

@@ -191,7 +191,6 @@ class PSI_API Wavefunction : public std::enable_shared_from_this<Wavefunction> {
     SharedMatrix Da_;
     /// Beta density matrix
     SharedMatrix Db_;
-
     /// Lagrangian matrix
     SharedMatrix Lagrangian_;
 
@@ -735,6 +734,17 @@ class PSI_API Wavefunction : public std::enable_shared_from_this<Wavefunction> {
     /// Get PCM object
     std::shared_ptr<PCM> get_PCM() const;
     bool PCM_enabled() const { return PCM_enabled_; }
+
+    /// The below members are experimental and are designed to hold densities when the
+    /// "current density" is ambiguous, e.g., non-orbital optimized methods and multi-
+    /// stage methods. ~ JPM - Apr. '22
+    /// This is public because `ccdensity` doesn't subclass wfn like it should, so we need
+    /// SOME way to let it get/set.
+    /// Vector of alpha density matrices
+    std::map<std::string, SharedMatrix> Da_map_;
+    /// Vector of beta density matrices
+    std::map<std::string, SharedMatrix> Db_map_;
+
 };
 
 }  // namespace psi