bug in disjoin and adjoin when spin paired

MRChemSoft · Aug 24, 2023 · f607fe1 · f607fe1
1 parent dd656a5
commit f607fe1
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Showing 5 changed files with 12 additions and 6 deletions.
diff --git a/src/initial_guess/core.cpp b/src/initial_guess/core.cpp
@@ -129,7 +129,8 @@ bool initial_guess::core::setup(OrbitalVector &Phi, double prec, const Nuclei &n
     initial_guess::core::rotate_orbitals(Phi, prec, U, Psi);
     initial_guess::core::rotate_orbitals(Phi_a, prec, U, Psi);
     initial_guess::core::rotate_orbitals(Phi_b, prec, U, Psi);
-    Phi = orbital::adjoin(Phi_a, Phi_b);
+    Phi = orbital::adjoin(Phi, Phi_a);
+    Phi = orbital::adjoin(Phi, Phi_b);
 
     V.clear();
     p.clear();

diff --git a/src/initial_guess/cube.cpp b/src/initial_guess/cube.cpp
@@ -81,7 +81,8 @@ bool initial_guess::cube::setup(OrbitalVector &Phi, double prec, const std::stri
     success &= initial_guess::cube::project_mo(Phi_b, prec, file_b);
 
     // Collect orbitals into one vector
-    Phi = orbital::adjoin(Phi_a, Phi_b);
+    Phi = orbital::adjoin(Phi, Phi_a);
+    Phi = orbital::adjoin(Phi, Phi_b);
 
     return success;
 }

diff --git a/src/initial_guess/gto.cpp b/src/initial_guess/gto.cpp
@@ -94,7 +94,8 @@ bool initial_guess::gto::setup(OrbitalVector &Phi, double prec, double screen, c
     initial_guess::gto::project_mo(Phi_b, prec, bas_file, mob_file, screen);
 
     // Collect orbitals into one vector
-    Phi = orbital::adjoin(Phi_a, Phi_b);
+    Phi = orbital::adjoin(Phi, Phi_a);
+    Phi = orbital::adjoin(Phi, Phi_b);
 
     return true;
 }

diff --git a/src/initial_guess/mw.cpp b/src/initial_guess/mw.cpp
@@ -74,7 +74,8 @@ bool initial_guess::mw::setup(OrbitalVector &Phi, double prec, const std::string
     success &= initial_guess::mw::project_mo(Phi_b, prec, file_b);
 
     // Collect orbitals into one vector
-    Phi = orbital::adjoin(Phi_a, Phi_b);
+    Phi = orbital::adjoin(Phi, Phi_a);
+    Phi = orbital::adjoin(Phi, Phi_b);
 
     return success;
 }

diff --git a/src/initial_guess/sad.cpp b/src/initial_guess/sad.cpp
@@ -131,7 +131,8 @@ bool initial_guess::sad::setup(OrbitalVector &Phi, double prec, double screen, c
     initial_guess::core::rotate_orbitals(Phi, prec, U, Psi);
     initial_guess::core::rotate_orbitals(Phi_a, prec, U, Psi);
     initial_guess::core::rotate_orbitals(Phi_b, prec, U, Psi);
-    Phi = orbital::adjoin(Phi_a, Phi_b);
+    Phi = orbital::adjoin(Phi, Phi_a);
+    Phi = orbital::adjoin(Phi, Phi_b);
     p.clear();
     V.clear();
 
@@ -207,7 +208,8 @@ bool initial_guess::sad::setup(OrbitalVector &Phi, double prec, double screen, c
     initial_guess::core::rotate_orbitals(Phi, prec, U, Psi);
     initial_guess::core::rotate_orbitals(Phi_a, prec, U, Psi);
     initial_guess::core::rotate_orbitals(Phi_b, prec, U, Psi);
-    Phi = orbital::adjoin(Phi_a, Phi_b);
+    Phi = orbital::adjoin(Phi, Phi_a);
+    Phi = orbital::adjoin(Phi, Phi_b);
     p.clear();
     V.clear();