fix wrong value of nmaxgr

Author: Qianruipku

source/module_basis/module_pw/pw_basis.cpp

@@ -72,7 +72,6 @@ void PW_Basis::getstartgr()
 {
     if(this->gamma_only)    this->nmaxgr = ( this->npw > (this->nrxx+1)/2 ) ? this->npw : (this->nrxx+1)/2;
     else                    this->nmaxgr = ( this->npw > this->nrxx ) ? this->npw : this->nrxx;
-    this->nmaxgr = (this->nz * this->nst > this->nxy * nplane) ? this->nz * this->nst : this->nxy * nplane;
 
     //---------------------------------------------
 	// sum : starting plane of FFT box.

source/module_basis/module_pw/pw_basis.h

@@ -237,11 +237,11 @@ class PW_Basis
     int nx=0, ny=0, nz=0, nxyz=0, nxy=0; // Gamma_only: fftny = int(ny/2)-1 , others: fftny = ny
     int liy=0, riy=0;// liy: the left edge of the pw ball; riy: the right edge of the pw ball in the y direction
     int lix=0, rix=0;// lix: the left edge of the pw ball; rix: the right edge of the pw ball in the x direction
-    bool xprime = true; // true: when do recip2real, x-fft will be done last and when doing real2recip, x-fft will be done first; false: y-fft
-                         // For gamma_only, true: we use half x; false: we use half y
+    bool xprime = true; // true: when do recip2real, x-fft will be done last and when doing real2recip, x-fft will be
+                        // done first; false: y-fft For gamma_only, true: we use half x; false: we use half y
     int ng_xeq0 = 0; //only used when xprime = true, number of g whose gx = 0
-    int nmaxgr=0; // Gamma_only: max between npw and (nrxx+1)/2, others: max between npw and nrxx
-                // Thus complex<double>[nmaxgr] is able to contain either reciprocal or real data
+    int nmaxgr = 0;  // Gamma_only: max between npw and (nrxx+1)/2, others: max between npw and nrxx
+                     // Thus complex<double>[nmaxgr] is able to contain either reciprocal or real data
     // FFT ft;
     FFT_Bundle fft_bundle;
     //The position of pointer in and out can be equal(in-place transform) or different(out-of-place transform).

source/module_io/unk_overlap_pw.cpp

@@ -75,7 +75,7 @@ std::complex<double> unkOverlap_pw::unkdotp_G0(const ModulePW::PW_Basis* rhopw,
     std::complex<double>* phase = new std::complex<double>[rhopw->nmaxgr];
 
     // get the phase value in realspace
-    for (int ig = 0; ig < rhopw->nmaxgr; ig++)
+    for (int ig = 0; ig < rhopw->npw; ig++)
     {
         ModuleBase::Vector3<double> delta_G = rhopw->gdirect[ig] - G;
         if (delta_G.norm2() < 1e-10) // rhopw->gdirect[ig] == G
@@ -89,7 +89,7 @@ std::complex<double> unkOverlap_pw::unkdotp_G0(const ModulePW::PW_Basis* rhopw,
     rhopw->recip2real(phase, phase);
     wfcpw->recip2real(&evc[0](ik_L, iband_L, 0), psi_r, ik_L);
 
-    for (int ir = 0; ir < rhopw->nmaxgr; ir++)
+    for (int ir = 0; ir < rhopw->nrxx; ir++)
     {
         psi_r[ir] = psi_r[ir] * phase[ir];
     }