fix bugs in MLALGO

Author: mohanchen

source/source_esolver/esolver_ks_lcao.cpp

@@ -550,7 +550,7 @@ 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, PARAM.inp);
+    this->deepks.delta_e(this->kv, 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

@@ -67,15 +67,16 @@ void Setup_DeePKS<TK>::delta_e(
 	    const Parallel_Orbitals &pv, // parallel orbitals
 		const Grid_Driver &gd,
 		const std::vector<std::vector<TK>>& dm_vec,
+        elecstate::fenergy &f_en,
 		const Input_para &inp)
 {
 #ifdef __MLALGO
     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);
-        estate->f_en.edeepks_scf = this->ld.E_delta - this->ld.e_delta_band;
-        estate->f_en.edeepks_delta = this->ld.E_delta;
+        f_en.edeepks_scf = this->ld.E_delta - this->ld.e_delta_band;
+        f_en.edeepks_delta = this->ld.E_delta;
     }
 #endif
 }

source/source_lcao/setup_deepks.h

@@ -8,6 +8,10 @@
 #include "source_basis/module_nao/two_center_integrator.h" // overlap_orb_alpha 
 #include "source_cell/module_neighbor/sltk_grid_driver.h" // grid driver
 #include "source_cell/klist.h" // k-points
+#include "source_cell/unitcell.h" // use unitcell
+#include "source_basis/module_ao/ORB_read.h" // LCAO_Orbitals
+#include "source_estate/fp_energy.h" // fp energy
+
 
 #ifdef __MLALGO
 #include "source_lcao/module_deepks/LCAO_deepks.h" // deepks
@@ -48,6 +52,7 @@ class Setup_DeePKS
 	    const Parallel_Orbitals &pv, // parallel orbitals
 		const Grid_Driver &gd,
 		const std::vector<std::vector<TK>>& dm_vec,
+        elecstate::fenergy &f_en,
 		const Input_para &inp);
 
     void write_forces(