add new test

A-006 · A-006 · commit d5084f62e818 · 2025-05-08T21:57:49.000+08:00
diff --git a/tests/01_PW/111_PW_CG_float/INPUT b/tests/01_PW/111_PW_CG_float/INPUT
@@ -0,0 +1,29 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix			autotest
+calculation     scf
+
+nbands			6
+symmetry		1
+pseudo_dir	../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc			20
+scf_thr				1e-8
+scf_nmax			100
+
+
+#Parameters (3.Basis)
+basis_type		pw
+
+#Parameters (4.Smearing)
+smearing_method		gauss
+smearing_sigma			0.002
+
+#Parameters (5.Mixing)
+mixing_type		plain
+mixing_beta		0.5
+
+ks_solver      cg
+device         cpu
+precision      single
diff --git a/tests/01_PW/111_PW_CG_float/KPT b/tests/01_PW/111_PW_CG_float/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/01_PW/111_PW_CG_float/README b/tests/01_PW/111_PW_CG_float/README
@@ -0,0 +1 @@
+test GaAs deformation simulation base parameters use CG method and float precision in CPU device
diff --git a/tests/01_PW/111_PW_CG_float/STRU b/tests/01_PW/111_PW_CG_float/STRU
@@ -0,0 +1,19 @@
+ATOMIC_SPECIES
+Si 14 Si.pz-vbc.UPF
+
+LATTICE_CONSTANT
+10.2  // add lattice constant
+
+LATTICE_VECTORS
+0.0 0.5 0.5
+0.5 0.0 0.5
+0.5 0.5 0.0
+
+ATOMIC_POSITIONS
+Direct 
+
+Si	// Element type	
+0.0	// magnetism
+2	
+0.00 0.00 0.00 1 1 1
+0.25 0.25 0.25 1 1 1
diff --git a/tests/01_PW/111_PW_CG_float/result.ref b/tests/01_PW/111_PW_CG_float/result.ref
@@ -0,0 +1,6 @@
+etotref -198.22383283
+etotperatomref -99.11191642
+pointgroupref T_d
+spacegroupref O_h
+nksibzref 1
+totaltimeref 
diff --git a/tests/01_PW/111_PW_CG_float/threshold b/tests/01_PW/111_PW_CG_float/threshold
@@ -0,0 +1,5 @@
+# The float type possesses different precision compared to the double type. 
+# This integration aims to test the functionality of the float type 
+# within the plane-wave (pw) basis
+threshold 0.00001
+fatal_threshold 1
diff --git a/tests/01_PW/CASES_CPU.txt b/tests/01_PW/CASES_CPU.txt
@@ -105,6 +105,7 @@
 108_PW_MD_2O
 109_PW_PBE0
 110_PW_ONCV_skip
+111_PW_CG_float
 801_PW_LT_sc
 802_PW_LT_fcc
 803_PW_LT_bcc
diff --git a/tests/11_PW_GPU/005_PW_CG_GPU_float/INPUT b/tests/11_PW_GPU/005_PW_CG_GPU_float/INPUT
@@ -0,0 +1,35 @@
+INPUT_PARAMETERS
+#Parameters	(General)
+suffix              autotest
+pseudo_dir          ../../PP_ORB
+
+gamma_only          0
+calculation         scf
+symmetry            1
+relax_nmax          1
+out_level           ie
+smearing_method     gaussian
+smearing_sigma      0.02
+
+#Parameters (3.PW)
+ecutwfc             40
+scf_thr             1e-7
+scf_nmax            100
+
+#Parameters (LCAO)
+basis_type          pw
+ks_solver           cg
+device              gpu
+precision           single
+chg_extrap          second-order
+out_dm              0
+pw_diag_thr         0.00001
+
+cal_force           1
+#test_force         1
+cal_stress          1
+#test_stress        1
+
+mixing_type         broyden
+mixing_beta         0.4
+mixing_gg0          1.5
diff --git a/tests/11_PW_GPU/005_PW_CG_GPU_float/KPT b/tests/11_PW_GPU/005_PW_CG_GPU_float/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2  0 0 0
diff --git a/tests/11_PW_GPU/005_PW_CG_GPU_float/README b/tests/11_PW_GPU/005_PW_CG_GPU_float/README
@@ -0,0 +1 @@
+test  GaAs deformation simulation base parameters use CG method and float precision in GPU device
diff --git a/tests/11_PW_GPU/005_PW_CG_GPU_float/STRU b/tests/11_PW_GPU/005_PW_CG_GPU_float/STRU
@@ -0,0 +1,23 @@
+ATOMIC_SPECIES
+As 1   As_dojo.upf upf201
+Ga 1   Ga_dojo.upf upf201
+
+LATTICE_CONSTANT
+1  // add lattice constant, 10.58 ang
+
+LATTICE_VECTORS
+5.33 5.33  0.0
+0.0  5.33 5.33
+5.33  0.0  5.33
+ATOMIC_POSITIONS
+Direct //Cartesian or Direct coordinate.
+
+As
+0
+1
+0.300000          0.3300000          0.27000000     0 0 0
+
+Ga              //Element Label
+0
+1              //number of atom
+0.00000          0.00000          0.000000     0 0 0
diff --git a/tests/11_PW_GPU/005_PW_CG_GPU_float/result.ref b/tests/11_PW_GPU/005_PW_CG_GPU_float/result.ref
@@ -0,0 +1,7 @@
+etotref -4869.7470519303351466
+etotperatomref -2434.8735259652
+totalforceref 5.195370
+totalstressref 37241.38404200
+pointgroupref C_1
+spacegroupref C_1
+nksibzref 8
diff --git a/tests/11_PW_GPU/005_PW_CG_GPU_float/threshold b/tests/11_PW_GPU/005_PW_CG_GPU_float/threshold
@@ -0,0 +1,4 @@
+threshold 1
+force_threshold 1 
+stress_threshold 2
+fatal_threshold 2
diff --git a/tests/11_PW_GPU/CASES_GPU.txt b/tests/11_PW_GPU/CASES_GPU.txt
@@ -2,3 +2,4 @@
 002_PW_CG_GPU
 003_PW_DA_GPU
 004_PW_OW_GPU
+005_PW_CG_GPU_float

-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +1 1 1 0 0 0
Original file line number	Diff line number	Diff line change
`@@ -0,0 +1 @@`
	`1`	`+test GaAs deformation simulation base parameters use CG method and float precision in CPU device`