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fix: remove a check in exx force to fit the newest libri
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-7
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source/module_ri/Exx_LRI.hpp

Lines changed: 2 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -281,14 +281,9 @@ template<typename Tdata>
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void Exx_LRI<Tdata>::cal_exx_force(const int& nat)
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{
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ModuleBase::TITLE("Exx_LRI","cal_exx_force");
284-
ModuleBase::timer::tick("Exx_LRI", "cal_exx_force");
285-
286-
if (!this->exx_lri.flag_finish.D)
287-
{
288-
ModuleBase::WARNING_QUIT("Force_Stress_LCAO", "Cannot calculate EXX force when the first PBE loop is not converged.");
289-
}
284+
ModuleBase::timer::tick("Exx_LRI", "cal_exx_force");
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291-
this->force_exx.create(nat, Ndim);
286+
this->force_exx.create(nat, Ndim);
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for(int is=0; is<PARAM.inp.nspin; ++is)
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{
294289
this->exx_lri.cal_force({"","",std::to_string(is),"",""});

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