diff --git a/src/initial_guess/core.cpp b/src/initial_guess/core.cpp index 761841a19..737e78a4b 100644 --- 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 index 16ef17a8f..36bb0491f 100644 --- 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 index 94870de60..8a2082d4a 100644 --- 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 index 024bee9a4..2548917e3 100644 --- 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 index 9b8706fe5..86176ad87 100644 --- 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();