use cached rotation matrices

electronic-structure · Jul 8, 2024 · 5fc440e · 5fc440e
1 parent 4c55550
commit 5fc440e
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/src/density/density.cpp b/src/density/density.cpp
@@ -1116,7 +1116,7 @@ Density::generate(K_point_set const& ks__, bool symmetrize__, bool add_core__, b
 
             if (occupation_matrix_) {
                 /* all symmetrization is done in the occupation_matrix class */
-                symmetrize_occupation_matrix(*occupation_matrix_);
+                symmetrize_occupation_matrix(*occupation_matrix_, ctx_.rotm());
             }
 
             /* compare with reference density matrix */

diff --git a/src/symmetry/symmetrize_occupation_matrix.hpp b/src/symmetry/symmetrize_occupation_matrix.hpp
@@ -19,7 +19,7 @@
 namespace sirius {
 
 inline void
-symmetrize_occupation_matrix(Occupation_matrix& om__)
+symmetrize_occupation_matrix(Occupation_matrix& om__, std::vector<mdarray<double, 2>> const& rotm__)
 {
     PROFILE("sirius::symmetrize_occupation_matrix");
     auto& ctx = om__.ctx();
@@ -61,7 +61,7 @@ symmetrize_occupation_matrix(Occupation_matrix& om__)
             for (int isym = 0; isym < sym.size(); isym++) {
                 int pr            = sym[isym].spg_op.proper;
                 auto eang         = sym[isym].spg_op.euler_angles;
-                auto rotm         = sht::rotation_matrix<double>(4, eang, pr);
+                auto& rotm        = rotm__[isym];
                 auto spin_rot_su2 = rotation_matrix_su2(sym[isym].spin_rotation);
 
                 int iap = sym[isym].spg_op.inv_sym_atom[ia];