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[Fix] Using WARNING_QUIT when setting gamma_only=1 for Wannier90-related calculations #7266

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[Fix] Using WARNING_QUIT when setting gamma_only=1 for Wannier90-related calculations #7266

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6 changes: 5 additions & 1 deletion source/source_io/module_wannier/to_wannier90_lcao.h
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Original file line number Diff line number Diff line change
Expand Up @@ -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"
Expand Down Expand Up @@ -90,7 +91,10 @@ class toWannier90_LCAO : public toWannier90
const psi::Psi<double>& psi,
const Parallel_Orbitals* pv)
{
throw std::logic_error("The wave function of toWannier90_LCAO_IN_PW is generally a std::complex<double> 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<std::complex<double>>& psi);
Expand Down
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