Fix: DeePKS MD calculation restart by DMK and fixed the lack of DeePKS tests

source/module_esolver/esolver_ks_lcao.cpp

@@ -164,6 +164,8 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(const Input_para& inp, UnitCell
     //------------------init Basis_lcao----------------------
 
     // 5) initialize density matrix
+    // DensityMatrix is allocated here, DMK is also initialized here
+    // DMR is not initialized here, it will be constructed in each before_scf
     dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)
         ->init_DM(&this->kv, &(this->ParaV), GlobalV::NSPIN);
 
@@ -1315,13 +1317,9 @@ bool ESolver_KS_LCAO<TK, TR>::do_after_converge(int& iter)
         // use the converged occupation matrix for next MD/Relax SCF calculation
         GlobalC::dftu.initialed_locale = true;
     }
+    // FIXME: for developer who want to test restarting DeePKS with same Descriptor/PDM in last MD step
+    // RUN: " GlobalC::ld.set_init_pdm(true); " can skip the calculation of PDM in the next iter_init
 
-#ifdef __DEEPKS
-    if (GlobalV::deepks_scf)
-    {
-        GlobalC::ld.set_init_pdm(true);
-    }
-#endif
 #ifdef __EXX
     if (GlobalC::exx_info.info_global.cal_exx)
     {

source/module_esolver/esolver_ks_lcao_elec.cpp

@@ -339,6 +339,15 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
     dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)
         ->get_DM()
         ->init_DMR(*(dynamic_cast<hamilt::HamiltLCAO<TK, TR>*>(this->p_hamilt)->getHR()));
+    // 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
+    if(istep > 0)
+    {
+        dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)
+            ->get_DM()
+            ->cal_DMR();
+    }
 
     if (PARAM.inp.dm_to_rho)
     {

tests/deepks/602_NO_deepks_d_H2O_md_lda2pbe/INPUT

@@ -0,0 +1,42 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix			autotest
+calculation     	md
+
+nbands			6
+symmetry		0
+pseudo_dir		../../PP_ORB
+orbital_dir		../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc			50
+scf_thr			1e-6
+scf_nmax			50
+
+#Parameters (3.Basis)
+basis_type		lcao
+gamma_only		1
+mixing_restart          1e-3
+mixing_dmr              1
+
+#Parameters (4.Smearing)
+smearing_method		gaussian
+smearing_sigma			0.02
+
+#Parameters (5.Mixing)
+mixing_type		broyden
+mixing_beta		0.4
+
+#Parameters (6.File)
+deepks_out_labels          1 
+deepks_scf		1
+deepks_model		../Model_ProjOrb/model_lda_pbe_18.ptg
+cal_force			1
+cal_stress                      1
+
+md_type                nvt
+md_nstep               3
+md_dt                  1
+md_tfirst              300
+md_tfreq               0.025
+md_tchain              1

tests/deepks/602_NO_deepks_d_H2O_md_lda2pbe/KPT

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

tests/deepks/602_NO_deepks_d_H2O_md_lda2pbe/STRU

@@ -0,0 +1,31 @@
+ATOMIC_SPECIES
+H 1.008  H_ONCV_PBE2PZ-1.0.upf
+O 15.9994 O_ONCV_PBE2PZ-1.0.upf
+
+NUMERICAL_ORBITAL
+H_gga_6au_60Ry_2s1p.orb
+O_gga_6au_60Ry_2s2p1d.orb
+
+NUMERICAL_DESCRIPTOR
+jle.orb
+
+LATTICE_CONSTANT
+1
+
+LATTICE_VECTORS
+28 0 0
+0 28 0
+0 0  28
+
+ATOMIC_POSITIONS
+Cartesian
+
+H
+0
+2
+-12.081531451316582 16.463368531712373 10.304287878967891 1 1 1
+-12.056180479123837 19.25408045699522 10.010554611214044 1 1 1
+O
+0
+1
+-13.1930046246741 17.91132430713516 10.440289103003526 1 1 1

tests/deepks/602_NO_deepks_d_H2O_md_lda2pbe/get_dm_eig.py

@@ -0,0 +1,5 @@
+import numpy
+a=numpy.load('dm_eig.npy')
+b=numpy.load('e_tot.npy')
+c=numpy.load('e_base.npy')
+print(numpy.sum(numpy.absolute(a))+numpy.sum(b)+numpy.sum(c))

tests/deepks/602_NO_deepks_d_H2O_md_lda2pbe/get_grad_vepsl.py

@@ -0,0 +1,5 @@
+import numpy
+a=numpy.load('grad_vepsl.npy')
+b=numpy.load('s_tot.npy')
+c=numpy.load('s_base.npy')
+print(numpy.sum(numpy.absolute(a))+numpy.sum(numpy.absolute(b))+numpy.sum(numpy.absolute(c)))

tests/deepks/602_NO_deepks_d_H2O_md_lda2pbe/get_grad_vx.py

@@ -0,0 +1,5 @@
+import numpy
+a=numpy.load('grad_vx.npy')
+b=numpy.load('f_tot.npy')
+c=numpy.load('f_base.npy')
+print(numpy.sum(numpy.absolute(a))+numpy.sum(numpy.absolute(b))+numpy.sum(numpy.absolute(c)))

tests/deepks/602_NO_deepks_d_H2O_md_lda2pbe/jd

@@ -0,0 +1 @@
+test MD calculation with deepks_scf = ture , for gamma_only H2O molecule

tests/deepks/602_NO_deepks_d_H2O_md_lda2pbe/result.ref

@@ -0,0 +1,9 @@
+etotref -465.998623450138
+etotperatomref -155.3328744834
+totalforceref 5.535421
+totalstressref 1.520071
+totaldes 2.163703
+deepks_e_dm -57.88571808911911
+deepks_f_label 19.095622987658235
+deepks_s_label 19.250436793943024
+totaltimeref 19.73

tests/deepks/602_NO_deepks_d_H2O_scf_lda2pbe/result.ref

@@ -1,7 +1,9 @@
-etotref -466.0342709734276241
+etotref -466.0342709734272262
 etotperatomref -155.3447569911
 totalforceref 3.194893
 totalstressref 1.190505
 totaldes 2.319513
-deepks_e_dm -57.521935318566165
-totaltimeref 5.79
+deepks_e_dm -57.521935314706305
+deepks_f_label 19.875352737513325
+deepks_s_label 19.58791026543513
+totaltimeref 5.81

tests/deepks/603_NO_deepks_H2O_bandgap/INPUT

@@ -2,7 +2,7 @@ INPUT_PARAMETERS
 suffix autotest
 calculation scf
 
-ecutwfc 100.000000
+ecutwfc 50.000000
 scf_thr 5.000000e-07
 scf_nmax 35
 pseudo_dir ../../PP_ORB
@@ -20,3 +20,6 @@ deepks_scf 1
 deepks_model model.ptg
 deepks_out_labels 1
 deepks_bandgap 1
+
+mixing_restart 1e-3
+mixing_dmr     1

tests/deepks/603_NO_deepks_H2O_bandgap/get_dm_eig.py

@@ -0,0 +1,5 @@
+import numpy
+a=numpy.load('dm_eig.npy')
+b=numpy.load('e_tot.npy')
+c=numpy.load('e_base.npy')
+print(numpy.sum(numpy.absolute(a))+numpy.sum(b)+numpy.sum(c))

tests/deepks/603_NO_deepks_H2O_bandgap/result.ref

@@ -1,6 +1,7 @@
-etotref -466.8186510233240
-etotperatomref -155.6062170078
-totaldes 4.393002
-odelta 0.051970104930806116
-oprec 0.37294027391042905
-totaltimeref 12.539
+etotref -466.8189388994859
+etotperatomref -155.6063129665
+totaldes 4.392987
+deepks_e_dm -49.145154045309184
+odelta 0.05196672366779986
+oprec 0.3729036159496012
+totaltimeref 11.14

tests/deepks/603_NO_deepks_H2O_multik/result.ref

@@ -1,4 +1,4 @@
-etotref -466.8864070000542
-etotperatomref -155.6288023334
-totalforceref 9.640519
-totaltimeref 10.324
+etotref -466.8863937897737
+etotperatomref -155.6287979299
+totalforceref 9.640495
+totaltimeref 5.86

tests/deepks/603_NO_deepks_H2O_v_delta_1/get_dm_eig.py

@@ -0,0 +1,5 @@
+import numpy
+a=numpy.load('dm_eig.npy')
+b=numpy.load('e_tot.npy')
+c=numpy.load('e_base.npy')
+print(numpy.sum(numpy.absolute(a))+numpy.sum(b)+numpy.sum(c))

tests/deepks/603_NO_deepks_H2O_v_delta_1/result.ref

@@ -1,7 +1,8 @@
-etotref -466.0342709734289
+etotref -466.0342709734271
 etotperatomref -155.3447569911
 totaldes 2.319513
-totalh 27.746059584700017
-totalvdelta -0.09650548509283462
+deepks_e_dm -57.5219353147063
+totalh 27.746059584703197
+totalvdelta -0.09650548509283459
 totalvdp 20.2336158456532
-totaltimeref 6.40
+totaltimeref 5.41

tests/deepks/603_NO_deepks_H2O_v_delta_2/get_dm_eig.py

@@ -0,0 +1,5 @@
+import numpy
+a=numpy.load('dm_eig.npy')
+b=numpy.load('e_tot.npy')
+c=numpy.load('e_base.npy')
+print(numpy.sum(numpy.absolute(a))+numpy.sum(b)+numpy.sum(c))

tests/deepks/603_NO_deepks_H2O_v_delta_2/result.ref

@@ -1,8 +1,9 @@
-etotref -466.0342709734280
+etotref -466.0342709734271
 etotperatomref -155.3447569911
 totaldes 2.319513
-totalh 27.746059584699335
-totalvdelta -0.09650548509283462
+deepks_e_dm -57.5219353147063
+totalh 27.746059584703197
+totalvdelta -0.09650548509283459
 total_psialpha 17.716143578864877
 total_gevdm 54.0
-totaltimeref 6.26
+totaltimeref 5.42

tests/deepks/603_NO_deepks_SiO2_bandgap_multik/result.ref

@@ -1,9 +1,11 @@
-etotref -1958.3608711386159484
+etotref -1958.3608711386157211
 etotperatomref -326.3934785231
 totalforceref 33.057695
-totalstressref 279.260109
-totaldes 13.256025
-deepks_e_dm -224.21161147759534
+totalstressref 279.260111
+totaldes 13.256027
+deepks_e_dm -224.21161067867445
+deepks_f_label 71.31484483346455
+deepks_s_label 164.31396229224615
 odelta 0.026994440153412902
-oprec 26.182031170349624
-totaltimeref 23.36
+oprec 26.18203117034944
+totaltimeref 22.75

tests/deepks/603_NO_deepks_watertrimer/result.ref

@@ -1,4 +1,4 @@
-etotref -1397.837494742079
-etotperatomref -155.3152771936
-totalforceref 50.518227
-totaltimeref 4.3342
+etotref -1397.837494858906
+etotperatomref -155.3152772065
+totalforceref 50.518134
+totaltimeref 3.62

tests/deepks/CASES → tests/deepks/CASES_CPU.txt

@@ -2,6 +2,7 @@
 #601_PW_deepks_p_H2O
 #601_PW_deepks_d_H2O
 602_NO_deepks_d_H2O_scf_lda2pbe
+602_NO_deepks_d_H2O_md_lda2pbe
 603_NO_deepks_H2O_multik
 603_NO_deepks_CH4
 603_NO_deepks_ethanol