delete the memory allocate in the ft

Author: A-006

source/module_basis/module_pw/fft.cpp

@@ -92,10 +92,10 @@ void FFT::initfft(int nx_in, int ny_in, int nz_in, int lixy_in, int rixy_in, int
     int maxgrids = (nsz > nrxx) ? nsz : nrxx;
     if (!this->mpifft)
     {
-        z_auxg = (std::complex<double>*)fftw_malloc(sizeof(fftw_complex) * maxgrids);
-        z_auxr = (std::complex<double>*)fftw_malloc(sizeof(fftw_complex) * maxgrids);
-        ModuleBase::Memory::record("FFT::grid", 2 * sizeof(fftw_complex) * maxgrids);
-        d_rspace = (double*)z_auxg;
+        // z_auxg = (std::complex<double>*)fftw_malloc(sizeof(fftw_complex) * maxgrids);
+        // z_auxr = (std::complex<double>*)fftw_malloc(sizeof(fftw_complex) * maxgrids);
+        // ModuleBase::Memory::record("FFT::grid", 2 * sizeof(fftw_complex) * maxgrids);
+        // d_rspace = (double*)z_auxg;
         // auxr_3d = static_cast<std::complex<double> *>(
         //     fftw_malloc(sizeof(fftw_complex) * (this->nx * this->ny * this->nz)));
 #if defined(__CUDA) || defined(__ROCM)
@@ -105,15 +105,15 @@ void FFT::initfft(int nx_in, int ny_in, int nz_in, int lixy_in, int rixy_in, int
             resmem_zd_op()(gpu_ctx, this->z_auxr_3d, this->nx * this->ny * this->nz);
         }
 #endif // defined(__CUDA) || defined(__ROCM)
-#if defined(__ENABLE_FLOAT_FFTW)
-        if (this->precision == "single")
-        {
-            c_auxg = (std::complex<float>*)fftw_malloc(sizeof(fftwf_complex) * maxgrids);
-            c_auxr = (std::complex<float>*)fftw_malloc(sizeof(fftwf_complex) * maxgrids);
-            ModuleBase::Memory::record("FFT::grid_s", 2 * sizeof(fftwf_complex) * maxgrids);
-            s_rspace = (float*)c_auxg;
-        }
-#endif // defined(__ENABLE_FLOAT_FFTW)
+// #if defined(__ENABLE_FLOAT_FFTW)
+//         if (this->precision == "single")
+//         {
+//             c_auxg = (std::complex<float>*)fftw_malloc(sizeof(fftwf_complex) * maxgrids);
+//             c_auxr = (std::complex<float>*)fftw_malloc(sizeof(fftwf_complex) * maxgrids);
+//             ModuleBase::Memory::record("FFT::grid_s", 2 * sizeof(fftwf_complex) * maxgrids);
+//             s_rspace = (float*)c_auxg;
+//         }
+// #endif // defined(__ENABLE_FLOAT_FFTW)
     }
     else
     {

source/module_basis/module_pw/test/test1-4.cpp

@@ -156,8 +156,8 @@ TEST_F(PWTEST,test1_4)
             {
                 EXPECT_NEAR(tmp[ixy * nz + startiz + iz].real(),rhor[ixy*nplane+iz].real(),1e-6);
                 EXPECT_NEAR(tmp[ixy * nz + startiz + iz].imag(),rhor[ixy*nplane+iz].imag(),1e-6);
-                // EXPECT_NEAR(tmp[ixy * nz + startiz + iz].real(),rhogr[ixy*nplane+iz].real(),1e-6);
-                // EXPECT_NEAR(tmp[ixy * nz + startiz + iz].imag(),rhogr[ixy*nplane+iz].imag(),1e-6);
+                EXPECT_NEAR(tmp[ixy * nz + startiz + iz].real(),rhogr[ixy*nplane+iz].real(),1e-6);
+                EXPECT_NEAR(tmp[ixy * nz + startiz + iz].imag(),rhogr[ixy*nplane+iz].imag(),1e-6);
 #ifdef __ENABLE_FLOAT_FFTW
                 EXPECT_NEAR(tmp[ixy * nz + startiz + iz].real(),rhofr[ixy*nplane+iz].real(),1e-4);
                 EXPECT_NEAR(tmp[ixy * nz + startiz + iz].imag(),rhofr[ixy*nplane+iz].imag(),1e-4);
@@ -178,10 +178,10 @@ TEST_F(PWTEST,test1_4)
 
         for(int ig = 0 ; ig < npwk ; ++ig)
         {
-            // EXPECT_NEAR(rhog[ig].real(),rhogout[ig].real(),1e-6);
-            // EXPECT_NEAR(rhog[ig].imag(),rhogout[ig].imag(),1e-6);
-            // EXPECT_NEAR(rhog[ig].real(),rhogr[ig].real(),1e-6);
-            // EXPECT_NEAR(rhog[ig].imag(),rhogr[ig].imag(),1e-6);
+            EXPECT_NEAR(rhog[ig].real(),rhogout[ig].real(),1e-6);
+            EXPECT_NEAR(rhog[ig].imag(),rhogout[ig].imag(),1e-6);
+            EXPECT_NEAR(rhog[ig].real(),rhogr[ig].real(),1e-6);
+            EXPECT_NEAR(rhog[ig].imag(),rhogr[ig].imag(),1e-6);
 #ifdef __ENABLE_FLOAT_FFTW
             EXPECT_NEAR(rhofg[ig].real(),rhofgout[ig].real(),1e-4);
             EXPECT_NEAR(rhofg[ig].imag(),rhofgout[ig].imag(),1e-4);

source/module_elecstate/module_charge/charge.cpp

@@ -644,10 +644,10 @@ void Charge::atomic_rho(const int spin_number_need,
             double sumrea = 0.0;
             for (int ir = 0; ir < this->rhopw->nrxx; ir++)
             {
-                rea = this->rhopw->ft.get_auxr_data<double>()[ir].real();
+                rea = this->rhopw->ft1.get_auxr_data<double>()[ir].real();
                 sumrea += rea;
                 neg += std::min(0.0, rea);
-                ima += std::abs(this->rhopw->ft.get_auxr_data<double>()[ir].imag());
+                ima += std::abs(this->rhopw->ft1.get_auxr_data<double>()[ir].imag());
             }
 
     #ifdef __MPI

source/module_elecstate/module_charge/charge_init.cpp

@@ -260,8 +260,8 @@ void Charge::set_rho_core(
     double rhoneg = 0.0;
     for (int ir = 0; ir < this->rhopw->nrxx; ir++)
     {
-        rhoneg += std::min(0.0, this->rhopw->ft.get_auxr_data<double>()[ir].real());
-        rhoima += std::abs(this->rhopw->ft.get_auxr_data<double>()[ir].imag());
+        rhoneg += std::min(0.0, this->rhopw->ft1.get_auxr_data<double>()[ir].real());
+        rhoima += std::abs(this->rhopw->ft1.get_auxr_data<double>()[ir].imag());
         // NOTE: Core charge is computed in reciprocal space and brought to real
         // space by FFT. For non smooth core charges (or insufficient cut-off)
         // this may result in negative values in some grid points.

source/module_esolver/esolver_fp.cpp

@@ -82,7 +82,7 @@ void ESolver_FP::before_all_runners(const Input_para& inp, UnitCell& cell)
 
     this->pw_rho->initparameters(false, 4.0 * inp.ecutwfc);
     this->pw_rho->ft.fft_mode = inp.fft_mode;
-    this->pw_rho->ft.fft_mode = inp.fft_mode;
+    this->pw_rho->ft1.initfftmode(inp.fft_mode);
     this->pw_rho->setuptransform();
     this->pw_rho->collect_local_pw();
     this->pw_rho->collect_uniqgg();