Change all 'psi' into 'phi' in DeePKS.

Author: ErjieWu

docs/advanced/input_files/input-main.md

@@ -2060,7 +2060,7 @@ Warning: this function is not robust enough for the current version. Please try
 - **Type**: int
 - **Availability**: numerical atomic orbital basis
 - **Description**: Include V_delta label for DeePKS training. When `deepks_out_labels` is true and `deepks_v_delta` > 0, ABACUS will output h_base.npy, v_delta.npy and h_tot.npy(h_tot=h_base+v_delta). 
-  Meanwhile, when `deepks_v_delta` equals 1, ABACUS will also output v_delta_precalc.npy, which is used to calculate V_delta during DeePKS training. However, when the number of atoms grows, the size of v_delta_precalc.npy will be very large. In this case, it's recommended to set `deepks_v_delta` as 2, and ABACUS will output psialpha.npy and grad_evdm.npy but not v_delta_precalc.npy. These two files are small and can be used to calculate v_delta_precalc in the procedure of training DeePKS.
+  Meanwhile, when `deepks_v_delta` equals 1, ABACUS will also output v_delta_precalc.npy, which is used to calculate V_delta during DeePKS training. However, when the number of atoms grows, the size of v_delta_precalc.npy will be very large. In this case, it's recommended to set `deepks_v_delta` as 2, and ABACUS will output phialpha.npy and grad_evdm.npy but not v_delta_precalc.npy. These two files are small and can be used to calculate v_delta_precalc in the procedure of training DeePKS.
 - **Default**: 0
 
 ### deepks_out_unittest

source/Makefile.Objects

@@ -194,7 +194,7 @@ OBJS_DEEPKS=LCAO_deepks.o\
         LCAO_deepks_io.o\
         LCAO_deepks_mpi.o\
         LCAO_deepks_pdm.o\
-        LCAO_deepks_psialpha.o\
+        LCAO_deepks_phialpha.o\
         LCAO_deepks_torch.o\
         LCAO_deepks_vdelta.o\
         deepks_hmat.o\

source/module_esolver/lcao_before_scf.cpp

@@ -205,19 +205,19 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
     }
 
 #ifdef __DEEPKS
-    // for each ionic step, the overlap <psi|alpha> must be rebuilt
+    // for each ionic step, the overlap <phi|alpha> must be rebuilt
     // since it depends on ionic positions
     if (PARAM.globalv.deepks_setorb)
     {
         const Parallel_Orbitals* pv = &this->pv;
-        // allocate <psi(0)|alpha(R)>, psialpha is different every ion step, so it is allocated here
-        GlobalC::ld.allocate_psialpha(PARAM.inp.cal_force, ucell, orb_, this->gd);
-        // build and save <psi(0)|alpha(R)> at beginning
-        GlobalC::ld.build_psialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, *(two_center_bundle_.overlap_orb_alpha));
+        // allocate <phi(0)|alpha(R)>, phialpha is different every ion step, so it is allocated here
+        GlobalC::ld.allocate_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd);
+        // build and save <phi(0)|alpha(R)> at beginning
+        GlobalC::ld.build_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, *(two_center_bundle_.overlap_orb_alpha));
 
         if (PARAM.inp.deepks_out_unittest)
         {
-            GlobalC::ld.check_psialpha(PARAM.inp.cal_force, ucell, orb_, this->gd);
+            GlobalC::ld.check_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd);
         }
     }
 #endif

source/module_esolver/lcao_others.cpp

@@ -211,19 +211,19 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
     }
 
 #ifdef __DEEPKS
-    // for each ionic step, the overlap <psi|alpha> must be rebuilt
+    // for each ionic step, the overlap <phi|alpha> must be rebuilt
     // since it depends on ionic positions
     if (PARAM.globalv.deepks_setorb)
     {
         const Parallel_Orbitals* pv = &this->pv;
-        // allocate <psi(0)|alpha(R)>, psialpha is different every ion step, so it is allocated here
-        GlobalC::ld.allocate_psialpha(PARAM.inp.cal_force, ucell, orb_, this->gd);
-        // build and save <psi(0)|alpha(R)> at beginning
-        GlobalC::ld.build_psialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, *(two_center_bundle_.overlap_orb_alpha));
+        // allocate <phi(0)|alpha(R)>, phialpha is different every ion step, so it is allocated here
+        GlobalC::ld.allocate_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd);
+        // build and save <phi(0)|alpha(R)> at beginning
+        GlobalC::ld.build_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, *(two_center_bundle_.overlap_orb_alpha));
 
         if (PARAM.inp.deepks_out_unittest)
         {
-            GlobalC::ld.check_psialpha(PARAM.inp.cal_force, ucell, orb_, this->gd);
+            GlobalC::ld.check_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd);
         }
     }
 #endif

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp

@@ -516,7 +516,7 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
                                              gd,
                                              kv.get_nks(),
                                              kv.kvec_d,
-                                             GlobalC::ld.psialpha,
+                                             GlobalC::ld.phialpha,
                                              isstress);
                     }
                     else
@@ -527,7 +527,7 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
                                   ->get_DMK_vector();
 
                         GlobalC::ld
-                            .cal_gdmx(dm_k, ucell, orb, gd, kv.get_nks(), kv.kvec_d, GlobalC::ld.psialpha, isstress);
+                            .cal_gdmx(dm_k, ucell, orb, gd, kv.get_nks(), kv.kvec_d, GlobalC::ld.phialpha, isstress);
                     }
                     if (PARAM.inp.deepks_out_unittest)
                     {

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp

@@ -266,7 +266,7 @@ void Force_LCAO<double>::ftable(const bool isforce,
                                            GlobalC::ld.lmaxd,
                                            nks,
                                            kv->kvec_d,
-                                           GlobalC::ld.psialpha,
+                                           GlobalC::ld.phialpha,
                                            GlobalC::ld.gedm,
                                            GlobalC::ld.inl_index,
                                            GlobalC::ld.F_delta,

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp

@@ -360,7 +360,7 @@ void Force_LCAO<std::complex<double>>::ftable(const bool isforce,
                                                          GlobalC::ld.lmaxd,
                                                          kv->get_nks(),
                                                          kv->kvec_d,
-                                                         GlobalC::ld.psialpha,
+                                                         GlobalC::ld.phialpha,
                                                          GlobalC::ld.gedm,
                                                          GlobalC::ld.inl_index,
                                                          GlobalC::ld.F_delta,

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp

@@ -251,7 +251,7 @@ void hamilt::DeePKS<hamilt::OperatorLCAO<TK, TR>>::calculate_HR()
     const Parallel_Orbitals* paraV = this->H_V_delta->get_paraV();
     const int npol = this->ucell->get_npol();
 
-    // 1. calculate <psi|alpha> for each pair of atoms
+    // 1. calculate <phi|alpha> for each pair of atoms
     for (int iat0 = 0; iat0 < this->ucell->nat; iat0++)
     {
         auto tau0 = ucell->get_tau(iat0);
@@ -318,7 +318,7 @@ void hamilt::DeePKS<hamilt::OperatorLCAO<TK, TR>>::calculate_HR()
         }
         std::vector<std::unordered_map<int, std::vector<double>>>& nlm_iat = nlm_tot[iat00];
 
-        // 2. calculate <psi_I|beta>D<beta|psi_{J,R}> for each pair of <IJR> atoms
+        // 2. calculate <phi_I|beta>D<beta|phi_{J,R}> for each pair of <IJR> atoms
         for (int ad1 = 0; ad1 < adjs.adj_num + 1; ++ad1)
         {
             const int T1 = adjs.ntype[ad1];

source/module_hamilt_lcao/module_deepks/CMakeLists.txt

@@ -6,7 +6,7 @@ if(ENABLE_DEEPKS)
       LCAO_deepks_io.cpp
       LCAO_deepks_mpi.cpp
       LCAO_deepks_pdm.cpp
-      LCAO_deepks_psialpha.cpp
+      LCAO_deepks_phialpha.cpp
       LCAO_deepks_torch.cpp
       LCAO_deepks_vdelta.cpp
       deepks_hmat.cpp

source/module_hamilt_lcao/module_deepks/LCAO_deepks.cpp

@@ -34,7 +34,7 @@ LCAO_Deepks::LCAO_Deepks()
     inl_index = new ModuleBase::IntArray[1];
     inl_l = nullptr;
     gedm = nullptr;
-    this->psialpha.resize(1);
+    this->phialpha.resize(1);
 }
 
 // Desctructor of the class