Refactor: change the readin directory of deepks_projdm.dat (#6673)

* Fix a bug.

* Move deepks_projdm.dat out from OUT.autotest/.

* Add a input shape check for DeePKS model.

Author: ErjieWu

source/source_lcao/module_deepks/deepks_basic.cpp

@@ -197,7 +197,15 @@ void DeePKS_domain::cal_edelta_gedm(const int nat,
     // input_dim:(natom, des_per_atom)
     inputs.push_back(torch::cat(descriptor, 0).reshape({1, nat, des_per_atom}));
     std::vector<torch::Tensor> ec;
-    ec.push_back(model_deepks.forward(inputs).toTensor()); // Hartree
+    try
+    {
+        ec.push_back(model_deepks.forward(inputs).toTensor()); // Hartree
+    }
+    catch (const c10::Error& e)
+    {
+        ModuleBase::WARNING_QUIT("DeePKS_domain::cal_edelta_gedm", "Please check whether the input shape required by model file matches the descriptor!");
+        throw;
+    }
     E_delta = ec[0].item<double>() * 2;                    // Ry; *2 is for Hartree to Ry
 
     // cal gedm

source/source_lcao/module_deepks/deepks_pdm.cpp

@@ -37,7 +37,7 @@ void DeePKS_domain::read_pdm(bool read_pdm_file,
 {
     if (read_pdm_file && !init_pdm) // for DeePKS NSCF calculation
     {
-        const std::string file_projdm = PARAM.globalv.global_out_dir + "deepks_projdm.dat";
+        const std::string file_projdm = PARAM.globalv.global_readin_dir + "deepks_projdm.dat";
         std::ifstream ifs(file_projdm.c_str());
 
         if (!ifs)

source/source_lcao/spar_hsr.cpp

@@ -92,8 +92,8 @@ void sparse_format::cal_HSR(const UnitCell& ucell,
     // cal_STN_R_sparse(current_spin, sparse_thr);
     if (nspin == 1 || nspin == 2)
     {
-        hamilt::HamiltLCAO<std::complex<double>, double>* p_ham_lcao
-            = dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, double>*>(p_ham);
+        hamilt::HamiltLCAO<TK, double>* p_ham_lcao
+            = dynamic_cast<hamilt::HamiltLCAO<TK, double>*>(p_ham);
 
         HS_Arrays.all_R_coor = get_R_range(*(p_ham_lcao->getHR()));
 

source/source_lcao/spar_st.cpp

@@ -28,8 +28,8 @@ void sparse_format::cal_SR(
     // cal_STN_R_sparse(current_spin, sparse_thr);
     if (nspin == 1 || nspin == 2)
     {
-        hamilt::HamiltLCAO<std::complex<double>, double>* p_ham_lcao
-            = dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, double>*>(p_ham);
+        hamilt::HamiltLCAO<TK, double>* p_ham_lcao
+            = dynamic_cast<hamilt::HamiltLCAO<TK, double>*>(p_ham);
         const int cspin = 0;
         sparse_format::cal_HContainer<double>(pv, sparse_thr, *(p_ham_lcao->getSR()), SR_sparse);
     }