Update result.ref.

Author: ErjieWu

source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp

@@ -58,14 +58,15 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
     const int nspin = PARAM.inp.nspin;
     const int nk = nks / nspin;
 
+    // Update DMR in any case of deepks_out_labels/deepks_scf
+    DeePKS_domain::update_dmr(kvec_d, dm->get_DMK_vector(), ucell, orb, *ParaV, GridD, dmr);
+
     // Note : update PDM and all other quantities with the current dm
     // DeePKS PDM and descriptor
     if (PARAM.inp.deepks_out_labels == 1 || PARAM.inp.deepks_scf)
     {
         // this part is for integrated test of deepks
         // so it is printed no matter even if deepks_out_labels is not used
-        DeePKS_domain::update_dmr(kvec_d, dm->get_DMK_vector(), ucell, orb, *ParaV, GridD, dmr);
-        
         DeePKS_domain::cal_pdm<
             TK>(init_pdm, inlmax, lmaxd, inl2l, inl_index, kvec_d, dmr, phialpha, ucell, orb, GridD, *ParaV, pdm);
 

tests/deepks/102_NO_GO_deepks_md/result.ref

@@ -2,8 +2,6 @@ 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
+deepks_desc 2.163700
+deepks_dm_eig 10.419815258896964
+totaltimeref 11.34