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MRChemSoft · Aug 28, 2024 · 81e088e · 81e088e
1 parent a8bf937
commit 81e088e
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Showing 5 changed files with 7 additions and 12 deletions.
diff --git a/src/initial_guess/core.cpp b/src/initial_guess/core.cpp
@@ -232,7 +232,7 @@ void initial_guess::core::rotate_orbitals(OrbitalVector &Psi, double prec, Compl
 
 ComplexMatrix initial_guess::core::diagonalize(OrbitalVector &Phi, MomentumOperator &p, RankZeroOperator &V) {
     Timer t1;
-    ComplexMatrix S_m12 = orbital::calc_lowdin_matrix(Phi);
+    ComplexMatrix S_m12 = mrcpp::calc_lowdin_matrix(Phi);
     mrcpp::print::separator(2, '-');
     ComplexMatrix t_tilde = qmoperator::calc_kinetic_matrix(p, Phi, Phi);
     ComplexMatrix v_tilde = V(Phi, Phi);

diff --git a/src/initial_guess/sad.cpp b/src/initial_guess/sad.cpp
@@ -200,7 +200,6 @@ bool initial_guess::sad::setup(OrbitalVector &Phi, double prec, double screen, c
     // Compute Fock matrix
     mrcpp::print::header(2, "Diagonalizing Fock matrix");
     ComplexMatrix U = initial_guess::core::diagonalize(Psi, p, V);
-
     // Rotate orbitals and fill electrons by Aufbau
     t_lap.start();
     auto Phi_a = orbital::disjoin(Phi, SPIN::Alpha);

diff --git a/src/qmfunctions/orbital_utils.cpp b/src/qmfunctions/orbital_utils.cpp
@@ -250,7 +250,7 @@ OrbitalVector orbital::deep_copy(OrbitalVector &Phi) {
     OrbitalVector out;
     for (auto &i : Phi) {
         Orbital out_i;
-        if (mrcpp::mpi::my_func(out_i)) mrcpp::deep_copy(out_i, i);
+        if (mrcpp::mpi::my_func(i)) mrcpp::deep_copy(out_i, i);
         out.push_back(out_i);
     }
     return out;

diff --git a/src/qmoperators/qmoperator_utils.cpp b/src/qmoperators/qmoperator_utils.cpp
@@ -129,15 +129,15 @@ ComplexMatrix qmoperator::calc_kinetic_matrix_component(int d, MomentumOperator
         OrbitalVector dKet = p[d](ket);
         nNodes += orbital::get_n_nodes(dKet);
         sNodes += orbital::get_size_nodes(dKet);
-        T = orbital::calc_overlap_matrix(dKet);
+        T = mrcpp::calc_overlap_matrix(dKet);
     } else {
         OrbitalVector dBra = p[d](bra);
         OrbitalVector dKet = p[d](ket);
         nNodes += orbital::get_n_nodes(dBra);
         nNodes += orbital::get_n_nodes(dKet);
         sNodes += orbital::get_size_nodes(dBra);
         sNodes += orbital::get_size_nodes(dKet);
-        T = orbital::calc_overlap_matrix(dBra, dKet);
+        T = mrcpp::calc_overlap_matrix(dBra, dKet);
     }
     if (d == 0) mrcpp::print::tree(2, "<i|p[x]p[x]|j>", nNodes, sNodes, timer.elapsed());
     if (d == 1) mrcpp::print::tree(2, "<i|p[y]p[y]|j>", nNodes, sNodes, timer.elapsed());
@@ -156,15 +156,15 @@ ComplexMatrix qmoperator::calc_kinetic_matrix_component_symmetrized(int d, Momen
         OrbitalVector dKet = (V * p[d])(ket);
         nNodes += orbital::get_n_nodes(dKet);
         sNodes += orbital::get_size_nodes(dKet);
-        T = orbital::calc_overlap_matrix(dKet, dKet);
+        T = mrcpp::calc_overlap_matrix(dKet, dKet);
     } else {
         OrbitalVector dBra = (V * p[d])(bra);
         OrbitalVector dKet = (V * p[d])(ket);
         nNodes += orbital::get_n_nodes(dBra);
         nNodes += orbital::get_n_nodes(dKet);
         sNodes += orbital::get_size_nodes(dBra);
         sNodes += orbital::get_size_nodes(dKet);
-        T = orbital::calc_overlap_matrix(dBra, dKet);
+        T = mrcpp::calc_overlap_matrix(dBra, dKet);
     }
     if (d == 0) mrcpp::print::tree(2, "<i|p[x]p[x]|j>", nNodes, sNodes, timer.elapsed());
     if (d == 1) mrcpp::print::tree(2, "<i|p[y]p[y]|j>", nNodes, sNodes, timer.elapsed());

diff --git a/src/tensor/RankTwoOperator.cpp b/src/tensor/RankTwoOperator.cpp
@@ -31,11 +31,9 @@
 namespace mrchem {
 
 template <int I, int J> ComplexMatrix RankTwoOperator<I, J>::operator()(Orbital bra, Orbital ket) {
-     std::cout<<" RankTwoOperator "<<std::endl;
-   RankTwoOperator<I, J> &O = *this;
+    RankTwoOperator<I, J> &O = *this;
     ComplexMatrix out(I, J);
     for (int i = 0; i < I; i++) out.row(i) = O[i](bra, ket);
-    std::cout<<" RankTwoOperator done "<<std::endl;
     return out;
 }
 
@@ -47,15 +45,13 @@ template <int I, int J> ComplexMatrix RankTwoOperator<I, J>::trace(OrbitalVector
 }
 
 template <int I, int J> ComplexMatrix RankTwoOperator<I, J>::trace(OrbitalVector &phi, OrbitalVector &x, OrbitalVector &y) {
-    std::cout<<" ARankTwoOperator "<<std::endl;
     RankTwoOperator<I, J> &O = *this;
     ComplexMatrix out(I, J);
     for (int i = 0; i < I; i++) out.row(i) = O[i].trace(phi, x, y);
     return out;
 }
 
 template <int I, int J> ComplexMatrix RankTwoOperator<I, J>::trace(const Nuclei &nucs) {
-    std::cout<<" BRankTwoOperator "<<std::endl;
     RankTwoOperator<I, J> &O = *this;
     ComplexMatrix out(I, J);
     for (int i = 0; i < I; i++) out.row(i) = O[i].trace(nucs);