fixing issue deepmodeling#5961 (deepmodeling#6071)

Author: BariumOxide13716

source/module_esolver/esolver_ks.cpp

@@ -94,21 +94,6 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
     //! 1) initialize "before_all_runniers" in ESolver_FP
     ESolver_FP::before_all_runners(ucell, inp);
 
-    //! 2) setup the charge mixing parameters
-    p_chgmix->set_mixing(PARAM.inp.mixing_mode,
-                         PARAM.inp.mixing_beta,
-                         PARAM.inp.mixing_ndim,
-                         PARAM.inp.mixing_gg0,
-                         PARAM.inp.mixing_tau,
-                         PARAM.inp.mixing_beta_mag,
-                         PARAM.inp.mixing_gg0_mag,
-                         PARAM.inp.mixing_gg0_min,
-                         PARAM.inp.mixing_angle,
-                         PARAM.inp.mixing_dmr,
-                         ucell.omega,
-                         ucell.tpiba);
-    p_chgmix->init_mixing();
-
     /// PAW Section
 #ifdef USE_PAW
     if (PARAM.inp.use_paw)
@@ -189,7 +174,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
 #endif
     /// End PAW
 
-    //! 4) it has been established that
+    //! 3) it has been established that
     // xc_func is same for all elements, therefore
     // only the first one if used
     if (PARAM.inp.use_paw)
@@ -202,6 +187,21 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
     }
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SETUP UNITCELL");
 
+    //! 4) setup the charge mixing parameters
+    p_chgmix->set_mixing(PARAM.inp.mixing_mode,
+                         PARAM.inp.mixing_beta,
+                         PARAM.inp.mixing_ndim,
+                         PARAM.inp.mixing_gg0,
+                         PARAM.inp.mixing_tau,
+                         PARAM.inp.mixing_beta_mag,
+                         PARAM.inp.mixing_gg0_mag,
+                         PARAM.inp.mixing_gg0_min,
+                         PARAM.inp.mixing_angle,
+                         PARAM.inp.mixing_dmr,
+                         ucell.omega,
+                         ucell.tpiba);
+    p_chgmix->init_mixing();
+
     //! 5) ESolver depends on the Symmetry module
     // symmetry analysis should be performed every time the cell is changed
     if (ModuleSymmetry::Symmetry::symm_flag == 1)

tests/integrate/218_NO_mixing_tau/INPUT

@@ -0,0 +1,37 @@
+INPUT_PARAMETERS RUNNING ABACUS-DFT
+
+#Parameters (1.General)
+suffix                  autotest  # suffix of OUTPUT DIR
+nspin                   2   #  1/2/4 4 for SOC
+symmetry                0   #  0/1  1 for open, default
+esolver_type            ksdft  # ksdft, ofdft, sdft, tddft, lj, dp
+dft_functional          MGGA_X_R2SCAN+MGGA_C_R2SCAN  # same as upf file, can be lda/pbe/scan/hf/pbe0/hse
+ks_solver             genelpa  # default for ksdft-lcao
+vdw_method              none  # d3 , d3_bj, none
+pseudo_dir	../../PP_ORB
+orbital_dir	../../PP_ORB
+
+#Parameters (2.Iteration)
+calculation             scf  # scf relax cell-relax md
+ecutwfc                 20
+scf_thr                 1e-7
+printe 1
+#Parameters (3.Basis)
+basis_type              lcao  # lcao or pw
+gamma_only            1  # 0/1, replace KPT
+
+#Parameters (4.Smearing)
+smearing_method         cold    # mp/gaussian/cold/fixed
+smearing_sigma          0.008  # Rydberg
+
+nx 3 
+ny 3 
+nz 3 
+
+#Parameters (5.Mixing)
+mixing_type             broyden  # pulay/broyden
+mixing_ndim             20
+mixing_beta             0.4  # for metal: 0.05-0.4
+mixing_gg0              1.0  # only for metal
+mixing_tau              true
+

tests/integrate/218_NO_mixing_tau/KPT

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0

tests/integrate/218_NO_mixing_tau/STRU

@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+C   12.011  C.LDA.UPF
+
+NUMERICAL_ORBITAL
+C_gga_8au_100Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+1.889726
+
+LATTICE_VECTORS
+    1.5000000000     0.0000000000    0.0000000000 #latvec1
+    0.0000000000     1.5000000000    0.0000000000 #latvec2
+    0.0000000000     0.0000000000    1.5000000000 #latvec3
+
+ATOMIC_POSITIONS
+Direct
+
+C #label
+0.0000   #magnetism
+1 #number of atoms
+        0.0000000000        0.0000000000        0.0000000000 m 0 0 0 

tests/integrate/218_NO_mixing_tau/jd

@@ -0,0 +1 @@
+r2scan functional with mixing tau test in LCAO base. System: C in a 2*2*2-Angstrom^3 box.

tests/integrate/218_NO_mixing_tau/result.ref

@@ -0,0 +1,3 @@
+etotref -122.1473084278620
+etotperatomref -122.1473084279
+totaltimeref 2.60

tests/integrate/CASES_CPU.txt

@@ -184,6 +184,7 @@
 216_NO_scan_Si2
 217_NO_out_pot
 217_NO_out_pot_nscf
+218_NO_mixing_tau
 219_NO_out_elf
 220_NO_KP_MD_MSST
 #220_NO_KP_MD_MSST_level2