For non mp sampling, disable extrapolation

Author: Flying-dragon-boxing

source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp

@@ -54,6 +54,10 @@ OperatorEXXPW<T, Device>::OperatorEXXPW(const int* isk_in,
     : isk(isk_in), wfcpw(wfcpw_in), rhopw(rhopw_in), kv(kv_in), ucell(ucell)
 {
     gamma_extrapolation = PARAM.inp.exx_gamma_extrapolation;
+    if (kv_in->nmp[0] == 0 || kv_in->nmp[1] == 0 || kv_in->nmp[2] == 0)
+    {
+        gamma_extrapolation = false;
+    }
     if (GlobalV::KPAR != 1)
     {
         // GlobalV::ofs_running << "EXX Calculation does not support k-point parallelism" << std::endl;

source/module_hamilt_pw/hamilt_pwdft/stress_func_exx.cpp

@@ -11,6 +11,10 @@ void Stress_PW<FPTYPE, Device>::stress_exx(ModuleBase::matrix& sigma,
 {
     double nqs_half1 = 0.5 * p_kv->nmp[0], nqs_half2 = 0.5 * p_kv->nmp[1], nqs_half3 = 0.5 * p_kv->nmp[2];
     bool gamma_extrapolation = PARAM.inp.exx_gamma_extrapolation;
+    if (p_kv->nmp[0] == 0 || p_kv->nmp[1] == 0 || p_kv->nmp[2] == 0)
+    {
+        gamma_extrapolation = false;
+    }
     auto isint = [](double x) { return std::abs(x - std::round(x)) < 1e-6; };
 
     // T is complex of FPTYPE, if FPTYPE is double, T is std::complex<double>