From 8e6f0413119ee7bb3ff5d546403da136082e5baf Mon Sep 17 00:00:00 2001 From: Levi Zhou <31941107+ZhouXY-PKU@users.noreply.github.com> Date: Mon, 20 Apr 2026 16:23:44 +0800 Subject: [PATCH] Update to_wannier90_lcao.h --- source/source_io/module_wannier/to_wannier90_lcao.h | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/source/source_io/module_wannier/to_wannier90_lcao.h b/source/source_io/module_wannier/to_wannier90_lcao.h index b50555c4265..003a49352ca 100644 --- a/source/source_io/module_wannier/to_wannier90_lcao.h +++ b/source/source_io/module_wannier/to_wannier90_lcao.h @@ -10,6 +10,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/sph_bessel_recursive.h" #include "source_base/timer.h" +#include "source_base/tool_quit.h" #include "source_base/vector3.h" #include "source_base/ylm.h" #include "source_basis/module_ao/ORB_atomic_lm.h" @@ -90,7 +91,10 @@ class toWannier90_LCAO : public toWannier90 const psi::Psi& psi, const Parallel_Orbitals* pv) { - throw std::logic_error("The wave function of toWannier90_LCAO_IN_PW is generally a std::complex type."); + ModuleBase::WARNING_QUIT("toWannier90_LCAO::calculate", + "The wave function is real (double type), indicating 'gamma_only = 1'. " + "The Wannier90 interface does not support Gamma-only calculations. " + "Please set 'gamma_only 0' in your INPUT file."); } void cal_Amn(const UnitCell& ucell, const K_Vectors& kv, const psi::Psi>& psi);