add some gint test cases

dzzz2001 · Apr 30, 2024 · b6027c6 · b6027c6
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commit b6027c6
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diff --git a/tests/integrate/933_NO_H_dzp_ns2_GPU/INPUT b/tests/integrate/933_NO_H_dzp_ns2_GPU/INPUT
@@ -0,0 +1,31 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix		   autotest
+calculation    scf
+
+#nbands			8
+symmetry		1
+
+#Parameters (2.Iteration)
+ecutwfc			100
+scf_thr				1e-6
+scf_nmax			100
+cal_force    1
+cal_stress    1
+#Parameters (3.Basis)
+basis_type		lcao
+
+#Parameters (4.Smearing)
+smearing_method		gauss
+smearing_sigma			0.002
+
+#Parameters (5.Mixing)
+mixing_type             broyden  # pulay/broyden
+mixing_beta             0.4  # for metal: 0.05-0.4, 0 - 0.1 for difficult
+mixing_beta_mag         0.4
+mixing_gg0              0.0  # only for transition metal
+mixing_gg0_mag          0.0
+gamma_only    1
+ks_solver    genelpa
+device    cpu
+nspin    2
diff --git a/tests/integrate/933_NO_H_dzp_ns2_GPU/KPT b/tests/integrate/933_NO_H_dzp_ns2_GPU/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/integrate/933_NO_H_dzp_ns2_GPU/STRU b/tests/integrate/933_NO_H_dzp_ns2_GPU/STRU
@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+H 1.008 ../../PP_ORB/H_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+../../PP_ORB/H_gga_8au_100Ry_2s1p.orb
+
+LATTICE_CONSTANT
+1.8897270
+
+LATTICE_VECTORS
+ 10.0000000  0.0000000   0.0000000
+ 0.0000000   10.0000000  0.0000000
+  0.0000000  0.0000000  10.0000000
+
+ATOMIC_POSITIONS
+Direct
+
+H
+1
+1
+  0 0 0 1 1 1
diff --git a/tests/integrate/933_NO_H_dzp_ns2_GPU/result.ref b/tests/integrate/933_NO_H_dzp_ns2_GPU/result.ref
@@ -0,0 +1,7 @@
+etotref -13.5694426015538632
+totalforceref 0.000000
+totalstressref 0.000525
+pointgroupref O_h
+spacegroupref O_h
+nksibzref 1
+totaltimeref 7.37
diff --git a/tests/integrate/933_NO_H_sz_ns2_GPU/INPUT b/tests/integrate/933_NO_H_sz_ns2_GPU/INPUT
@@ -0,0 +1,31 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix		   autotest
+calculation    scf
+
+#nbands			8
+symmetry		1
+
+#Parameters (2.Iteration)
+ecutwfc			100
+scf_thr				1e-6
+scf_nmax			100
+cal_force    1
+cal_stress    1
+#Parameters (3.Basis)
+basis_type		lcao
+
+#Parameters (4.Smearing)
+smearing_method		gauss
+smearing_sigma			0.002
+
+#Parameters (5.Mixing)
+mixing_type             broyden  # pulay/broyden
+mixing_beta             0.4  # for metal: 0.05-0.4, 0 - 0.1 for difficult
+mixing_beta_mag         0.4
+mixing_gg0              0.0  # only for transition metal
+mixing_gg0_mag          0.0
+gamma_only    1
+ks_solver    genelpa
+device    cpu
+nspin    2
diff --git a/tests/integrate/933_NO_H_sz_ns2_GPU/KPT b/tests/integrate/933_NO_H_sz_ns2_GPU/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+1 1 1 0 0 0
diff --git a/tests/integrate/933_NO_H_sz_ns2_GPU/STRU b/tests/integrate/933_NO_H_sz_ns2_GPU/STRU
@@ -0,0 +1,21 @@
+ATOMIC_SPECIES
+H 1.008 ../../PP_ORB/H_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+../../PP_ORB/H_gga_8au_100Ry_1s.orb
+
+LATTICE_CONSTANT
+1.8897270
+
+LATTICE_VECTORS
+ 10.0000000  0.0000000   0.0000000
+ 0.0000000   10.0000000  0.0000000
+  0.0000000  0.0000000  10.0000000
+
+ATOMIC_POSITIONS
+Direct
+
+H
+0.0
+1
+  0 0 0 1 1 1
diff --git a/tests/integrate/933_NO_H_sz_ns2_GPU/result.ref b/tests/integrate/933_NO_H_sz_ns2_GPU/result.ref
@@ -0,0 +1,7 @@
+etotref 
+totalforceref 0.0
+totalstressref 0.0
+pointgroupref O_h
+spacegroupref O_h
+nksibzref 1
+totaltimeref