Fix: Fix several bugs in KEDF get_energy functions (#7169)

* Fix: Fix the get_energy function of several KEDFs

* Fix: Fix generate_descriptor

* Apply suggestions from code review

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

---------

Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

Author: 3 people

source/source_estate/module_pot/pot_ml_exx.cpp

@@ -65,8 +65,10 @@ void ML_EXX::set_para(const Input_para& inp, const UnitCell* ucell_in, const Mod
                 if (this->descriptor_type[i] == "gamma") feg_inpt[i] = 1.;
             }
 
-            if (PARAM.inp.of_ml_feg == 1) 
+            if (PARAM.inp.of_ml_feg == 1)
+            {
                 this->feg_net_F = torch::softplus(this->nn->forward(feg_inpt)).to(this->device_CPU).contiguous().data_ptr<double>()[0];
+            }
             else
             {
                 this->feg_net_F = this->nn->forward(feg_inpt).to(this->device_CPU).contiguous().data_ptr<double>()[0];

source/source_io/module_ml/write_mlkedf_descriptors.cpp

@@ -171,7 +171,7 @@ void Write_MLKEDF_Descriptors::generate_descriptor(
 
     // p
     this->cal_tool->getP(prho, pw_rho, nablaRho, container);
-    npy::SaveArrayAsNumpy("p.npy", false, 1, cshape, container);
+    npy::SaveArrayAsNumpy(out_dir + "/p.npy", false, 1, cshape, container);
 
     for (int ik = 0; ik < this->cal_tool->nkernel; ++ik)
     {

source/source_pw/module_ofdft/kedf_lkt.cpp

@@ -52,7 +52,7 @@ double KEDF_LKT::get_energy(const double* const* prho, ModulePW::PW_Basis* pw_rh
 }
     delete[] nabla_rho;
 
-    return energy;
+    return this->lkt_energy;
 }
 
 /**

source/source_pw/module_ofdft/kedf_ml.cpp

@@ -87,8 +87,10 @@ void KEDF_ML::set_para(
                 if (this->descriptor_type[i] == "gamma") feg_inpt[i] = 1.;
             }
 
-            if (PARAM.inp.of_ml_feg == 1) 
+            if (PARAM.inp.of_ml_feg == 1)
+            {
                 this->feg_net_F = torch::softplus(this->nn->forward(feg_inpt)).to(this->device_CPU).contiguous().data_ptr<double>()[0];
+            }
             else
             {
                 this->feg_net_F = this->nn->forward(feg_inpt).to(this->device_CPU).contiguous().data_ptr<double>()[0];

source/source_pw/module_ofdft/kedf_tf.cpp

@@ -43,7 +43,7 @@ double KEDF_TF::get_energy(const double* const* prho)
     }
     this->tf_energy = energy;
     Parallel_Reduce::reduce_all(this->tf_energy);
-    return energy;
+    return this->tf_energy;
 }
 
 /**

source/source_pw/module_ofdft/kedf_vw.cpp

@@ -69,7 +69,7 @@ double KEDF_vW::get_energy(double** pphi, ModulePW::PW_Basis* pw_rho)
     delete[] tempPhi;
     delete[] LapPhi;
 
-    return energy;
+    return this->vw_energy;
 }
 
 /**

source/source_pw/module_ofdft/kedf_wt.cpp

@@ -110,7 +110,7 @@ double KEDF_WT::get_energy(const double* const* prho, ModulePW::PW_Basis* pw_rho
     }
     delete[] kernelRhoBeta;
 
-    return energy;
+    return this->wt_energy;
 }
 
 /**

source/source_pw/module_ofdft/kedf_xwm.cpp

@@ -103,7 +103,7 @@ double KEDF_XWM::get_energy(const double* const* prho, ModulePW::PW_Basis* pw_rh
     delete[] w1Rho5_6;
     delete[] w2Rho5_6;
 
-    return energy;
+    return this->xwm_energy;
 }
 
 /**