Misc CdSalcList cleanup.

ashutoshvt · Jan 18, 2018 · 6b7d071 · 6b7d071
1 parent 654cf4b
commit 6b7d071
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Showing 2 changed files with 16 additions and 27 deletions.
diff --git a/psi4/src/psi4/libmints/cdsalclist.cc b/psi4/src/psi4/libmints/cdsalclist.cc
@@ -96,7 +96,7 @@ CdSalcList::CdSalcList(std::shared_ptr<Molecule> mol, std::shared_ptr<MatrixFact
         throw PSIEXCEPTION("CdSalcList::CdSalcList: Molecule point group has not been set.");
     }
 
-    int natom = molecule_->natom();
+    const int natom = molecule_->natom();
     ncd_ = 3 * natom;
 
     // Immediately create the rotation and translation vectors to be projected out.
@@ -112,9 +112,9 @@ CdSalcList::CdSalcList(std::shared_ptr<Molecule> mol, std::shared_ptr<MatrixFact
     //    X.eivprint(ev);
 
     // Pull out data to local variables to reduce memory lookup
-    double X00 = X(0, 0), X01 = X(0, 1), X02 = X(0, 2);
-    double X10 = X(1, 0), X11 = X(1, 1), X12 = X(1, 2);
-    double X20 = X(2, 0), X21 = X(2, 1), X22 = X(2, 2);
+    const double X00 = X(0, 0), X01 = X(0, 1), X02 = X(0, 2);
+    const double X10 = X(1, 0), X11 = X(1, 1), X12 = X(1, 2);
+    const double X20 = X(2, 0), X21 = X(2, 1), X22 = X(2, 2);
 
     //    Matrix constraints("COM & Rotational Constraints", 6, 3*natom);
     double tval0, tval1, tval2;
@@ -175,8 +175,8 @@ CdSalcList::CdSalcList(std::shared_ptr<Molecule> mol, std::shared_ptr<MatrixFact
     double *salc = new double[ncd_];
 
     // Obtain handy reference to point group.
-    PointGroup &pg = *molecule_->point_group().get();
-    CharacterTable char_table = pg.char_table();
+    const PointGroup &pg = *molecule_->point_group().get();
+    const CharacterTable char_table = pg.char_table();
     nirrep_ = char_table.nirrep();
 
     // I don't know up front how many I have per irrep
@@ -230,18 +230,17 @@ CdSalcList::CdSalcList(std::shared_ptr<Molecule> mol, std::shared_ptr<MatrixFact
                 if (stab_order == 0)
                     throw PSIEXCEPTION("CdSalcList::CdSalcList: Stabilizer order is 0 this is not possible.");
 
-                int nonzero = 0;
+                bool nonzero = false;
                 for (int cd = 0; cd < ncd_; ++cd) {
                     // Normalize the salc
                     salc[cd] /= sqrt((double)nirrep_ * stab_order);
 
                     // Count number of nonzeros
-                    if (std::fabs(salc[cd]) > 1e-10) ++nonzero;
+                    if (std::fabs(salc[cd]) > 1e-10) nonzero = true;
                 }
 
                 // We're only interested in doing the following if there are nonzeros
                 // AND the irrep that we're on is what the user wants.
-                // if (nonzero && (1 << irrep) & needed_irreps) {
                 if (nonzero && (1 << irrep) & needed_irreps) {
                     // Store the salc so we can project out constraints below
                     salcs.copy_to_row(irrep, cdsalcpi_[irrep], salc);
@@ -326,7 +325,7 @@ std::string CdSalcList::name_of_component(int component) {
     return name;
 }
 
-SharedMatrix CdSalcList::matrix() {
+SharedMatrix CdSalcList::matrix() const {
     auto temp = std::make_shared<Matrix>("Cartesian/SALC transformation", ncd(), 3 * molecule_->natom());
 
     for (size_t i = 0; i < ncd(); ++i) {
@@ -342,19 +341,10 @@ SharedMatrix CdSalcList::matrix() {
     return temp;
 }
 
-SharedMatrix CdSalcList::matrix_irrep(int h) {
-    // cdsalcpi_ does not get updated after projected out translation and rotations
-    // why?  if it ever is, I can use it.
-    // SharedMatrix temp = std::make_shared<Matrix>("Cartesian/SALC transformation", cdsalcpi_[h],
-    // 3*molecule_->natom());
+SharedMatrix CdSalcList::matrix_irrep(int h) const {
+    auto temp = std::make_shared<Matrix>("Cartesian/SALC transformation", cdsalcpi_[h], 3 * molecule_->natom());
 
     int cnt = 0;
-    for (size_t i = 0; i < ncd(); ++i)
-        if (salcs_[i].irrep() == h) ++cnt;
-
-    auto temp = std::make_shared<Matrix>("Cartesian/SALC transformation", cnt, 3 * molecule_->natom());
-
-    cnt = 0;
     for (size_t i = 0; i < ncd(); ++i) {
         if (salcs_[i].irrep() == h) {
             int nc = salcs_[i].ncomponent();

diff --git a/psi4/src/psi4/libmints/cdsalclist.h b/psi4/src/psi4/libmints/cdsalclist.h
@@ -159,11 +159,10 @@ class CdSalcList
                int needed_irreps=0xFF,
                bool project_out_translations=true,
                bool project_out_rotations=true);
-    virtual ~CdSalcList();
+    ~CdSalcList();
 
-    /*! Returns the number of combintations. It may not be 3n-5 or 3n-6.
-     *  The value returned depends on needed_irreps and the project_out*
-     *  settings.
+    /*! Returns the number of SALCs. It may not be 3n-5 or 3n-6. The value
+     *  returned depends on needed_irreps and the project_out* settings.
      */
     size_t ncd() const { return salcs_.size(); }
 
@@ -180,8 +179,8 @@ class CdSalcList
 
     const CdSalcWRTAtom& atom_salc(int i) const { return atom_salcs_[i]; }
 
-    SharedMatrix matrix();
-    SharedMatrix matrix_irrep(int h); // return only salcs of a given irrep
+    SharedMatrix matrix() const;
+    SharedMatrix matrix_irrep(int h) const; // return only salcs of a given irrep
     //SharedMatrix matrix_projected_out() const;
 
     void print() const;