add example relax_output, delete useless out_dm parameter in 11_PW_GPU tests

mohanchen · mohanchen · commit e0efe32df6ff · 2025-06-08T09:36:07.000+08:00
diff --git a/examples/README b/examples/README
@@ -1,10 +1,8 @@
 /*******************************************************************************/
-/
-/ These are the examples of ABACUS program.
-/
+/ Examples of ABACUS
 /*******************************************************************************/
 
-These examples show how to use ABACUS to do some specify calculations and how to 
+These examples show how to use ABACUS to run some specify calculations and how to 
 use the interfaces between ABACUS and some extenal softwares.
 
 The examples interface_XXXX show the using of interface of ABACUS and XXXX
diff --git a/examples/band/lcao_Si2/run.sh b/examples/band/lcao_Si2/run.sh
diff --git a/examples/band/pw_Al/run.sh b/examples/band/pw_Al/run.sh
diff --git a/examples/density_matrix/lcao_nspin1_Si2/INPUT b/examples/density_matrix/lcao_nspin1_Si2/INPUT
@@ -13,7 +13,7 @@ scf_thr                         1.0e-7  // about iteration
 scf_nmax			100
 #Parameters (File)
 gamma_only			1
-out_dm                         1
+out_dmk                         1
 
 
 ### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
diff --git a/examples/dos/lcao_Si2/run.sh b/examples/dos/lcao_Si2/run.sh
diff --git a/examples/relax/relax_output/INPUT b/examples/relax/relax_output/INPUT
@@ -0,0 +1,39 @@
+INPUT_PARAMETERS
+#Parameters	(General)
+suffix          autotest
+	
+nbands			8
+calculation     cell-relax
+ecutwfc			10
+scf_nmax		20
+
+basis_type		lcao
+relax_nmax      5
+
+cal_stress      1
+stress_thr      1e-6
+cal_force       1
+force_thr_ev    1.0e-3
+
+ks_solver       scalapack_gvx
+mixing_type     broyden
+mixing_beta     0.7
+
+relax_new       0
+
+pseudo_dir      ../../../tests/PP_ORB	
+orbital_dir	    ../../../tests/PP_ORB
+
+nspin           4
+
+out_chg         1
+out_pot         1
+out_dmk         1
+out_dmr         1
+#out_wfc_lcao    1   // OK
+out_dos         1
+out_band        1
+out_stru        1
+out_app_flag    0
+
+out_interval    1
diff --git a/examples/relax/relax_output/KPT b/examples/relax/relax_output/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2 0 0 0
diff --git a/examples/relax/relax_output/STRU b/examples/relax/relax_output/STRU
@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+Si 1.000 Si_ONCV_PBE-1.0.upf 	#Element, Mass, Pseudopotential
+
+NUMERICAL_ORBITAL
+Si_gga_8au_60Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+10.21  			#Lattice constant
+
+LATTICE_VECTORS
+0.0 0.5 0.5 		#Lattice vector 1
+0.5 0.0 0.5 		#Lattice vector 2
+0.5 0.5 0.0 		#Lattice vector 3
+
+ATOMIC_POSITIONS
+Cartesian 		#Cartesian(Unit is LATTICE_CONSTANT)
+Si 			#Name of element	
+0.0			#Magnetic for this element.
+2			#Number of atoms
+0.00 0.00 0.00 0 0 0	#x,y,z, move_x, move_y, move_z
+0.25 0.25 0.25 0 0 0
diff --git a/tests/11_PW_GPU/001_PW_BPCG_GPU/INPUT b/tests/11_PW_GPU/001_PW_BPCG_GPU/INPUT
@@ -22,7 +22,6 @@ basis_type          pw
 ks_solver           bpcg
 device              gpu
 chg_extrap          second-order
-out_dm              0
 pw_diag_thr         0.00001
 
 cal_force           1
diff --git a/tests/11_PW_GPU/002_PW_CG_GPU/INPUT b/tests/11_PW_GPU/002_PW_CG_GPU/INPUT
@@ -21,7 +21,6 @@ basis_type          pw
 ks_solver           cg
 device              gpu
 chg_extrap          second-order
-out_dm              0
 pw_diag_thr         0.00001
 
 cal_force           1
diff --git a/tests/11_PW_GPU/003_PW_DA_GPU/INPUT b/tests/11_PW_GPU/003_PW_DA_GPU/INPUT
@@ -21,7 +21,6 @@ basis_type          pw
 ks_solver           dav
 device              gpu
 chg_extrap          second-order
-out_dm              0
 pw_diag_thr         0.00001
 
 cal_force           1
diff --git a/tests/11_PW_GPU/005_PW_CG_GPU_float/INPUT b/tests/11_PW_GPU/005_PW_CG_GPU_float/INPUT
@@ -22,7 +22,6 @@ ks_solver           cg
 device              gpu
 precision           single
 chg_extrap          second-order
-out_dm              0
 pw_diag_thr         0.00001
 
 cal_force           1

-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +2 2 2 0 0 0