Fix : fix the segment fault of md/relax of deepks by changing location of ld.init_DMR to before_scf (#6170)

Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>

Author: xuan112358

source/module_esolver/esolver_ks_lcao.cpp

@@ -690,11 +690,11 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
     {
         this->p_hamilt->refresh();
     }
-    if (iter == 1 && istep == 0)
-    {
-        // initialize DMR
-        this->ld.init_DMR(ucell, orb_, this->pv, this->gd);
-    }
+    // if (iter == 1 && istep == 0)
+    // {
+    //     // initialize DMR
+    //     this->ld.init_DMR(ucell, orb_, this->pv, this->gd);
+    // }
 #endif
 
     if (PARAM.inp.vl_in_h)

source/module_esolver/lcao_before_scf.cpp

@@ -243,6 +243,11 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
         ->get_DM()
         ->init_DMR(*(dynamic_cast<hamilt::HamiltLCAO<TK, TR>*>(this->p_hamilt)->getHR()));
 
+#ifdef __DEEPKS
+    // initialize DMR of DeePKS
+    this->ld.init_DMR(ucell, orb_, this->pv, this->gd);
+#endif
+
     // 15) two cases are considered:
     // 1. DMK in DensityMatrix is not empty (istep > 0), then DMR is initialized by DMK
     // 2. DMK in DensityMatrix is empty (istep == 0), then DMR is initialized by zeros

tests/deepks/602_NO_deepks_d_H2O_md_lda2pbe/result.ref

@@ -1,9 +1,9 @@
-etotref -465.9986233931722
-etotperatomref -155.3328744644
-totalforceref 5.535484
-totalstressref 1.522431
-totaldes 2.163702
-deepks_e_dm -23.732952255916025
-deepks_f_label 18.900703238483914
-deepks_s_label 19.098530764442412
-totaltimeref 14.90
+etotref -465.9986230250963
+etotperatomref -155.3328743417
+totalforceref 5.535378
+totalstressref 1.522437
+totaldes 2.163700
+deepks_e_dm -23.732952988652137
+deepks_f_label 18.900698754990074
+deepks_s_label 19.098532433749547
+totaltimeref 16.55