fix bug in setup_deepks

Author: mohanchen

source/source_esolver/esolver_ks_lcao.cpp

@@ -537,7 +537,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
     }
 
     // 2) for deepks, calculate delta_e, output labels during electronic steps
-    this->deepks.delta_e(this->kv, this->pv, this->gd, dm_vec, this->pelec->f_en, PARAM.inp);
+    this->deepks.delta_e(ucell, this->kv, this->orb_, this->pv, this->gd, dm_vec, this->pelec->f_en, PARAM.inp);
 
     // 3) for delta spin
     if (PARAM.inp.sc_mag_switch)

source/source_lcao/setup_deepks.cpp

@@ -63,7 +63,9 @@ void Setup_DeePKS<TK>::before_runner(const UnitCell& ucell, // unitcell
 
 template <typename TK>
 void Setup_DeePKS<TK>::delta_e(
-        const K_Vectors &kv,
+		const UnitCell& ucell,
+		const K_Vectors &kv,
+		const LCAO_Orbitals& orb,
 	    const Parallel_Orbitals &pv, // parallel orbitals
 		const Grid_Driver &gd,
 		const std::vector<std::vector<TK>>& dm_vec,
@@ -74,7 +76,7 @@ void Setup_DeePKS<TK>::delta_e(
     if (inp.deepks_scf)
     {
         this->ld.dpks_cal_e_delta_band(dm_vec, kv.get_nks());
-        DeePKS_domain::update_dmr(kv.kvec_d, dm_vec, ucell, orb_, pv, gd, this->ld.dm_r);
+        DeePKS_domain::update_dmr(kv.kvec_d, dm_vec, ucell, orb, pv, gd, this->ld.dm_r);
         f_en.edeepks_scf = this->ld.E_delta - this->ld.e_delta_band;
         f_en.edeepks_delta = this->ld.E_delta;
     }

source/source_lcao/setup_deepks.h

@@ -48,7 +48,9 @@ class Setup_DeePKS
 		const Input_para &inp);
 
     void delta_e(
+		const UnitCell& ucell,
         const K_Vectors &kv,
+		const LCAO_Orbitals& orb,
 	    const Parallel_Orbitals &pv, // parallel orbitals
 		const Grid_Driver &gd,
 		const std::vector<std::vector<TK>>& dm_vec,