Tests: add tests

YuLiu98 · YuLiu98 · commit 495dfe1c7122 · 2024-12-26T09:33:29.000+08:00
diff --git a/tests/PP_ORB/Na_ONCV_PBE-1.0.upf b/tests/PP_ORB/Na_ONCV_PBE-1.0.upf
diff --git a/tests/integrate/101_PW_upf201_uspp_ncpp/INPUT b/tests/integrate/101_PW_upf201_uspp_ncpp/INPUT
@@ -0,0 +1,31 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix                  autotest
+calculation             scf
+nbands                  12
+symmetry                0
+latname                 fcc
+pseudo_dir              ../../PP_ORB
+
+#Parameters (2.Iteration)
+ecutwfc                 20
+ecutrho                 160
+scf_thr                 1e-9
+scf_nmax                100
+
+#Parameters (3.Basis)
+basis_type             pw
+
+#Parameters (4.Smearing)
+smearing_method        gaussian
+smearing_sigma         0.002
+
+#parameters (5.Mixing)
+mixing_type            pulay
+mixing_beta            0.4
+
+pseudo_mesh            1
+pseudo_rcut            10
+
+cal_force              1
+cal_stress             1
diff --git a/tests/integrate/101_PW_upf201_uspp_ncpp/KPT b/tests/integrate/101_PW_upf201_uspp_ncpp/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2 0 0 0
diff --git a/tests/integrate/101_PW_upf201_uspp_ncpp/STRU b/tests/integrate/101_PW_upf201_uspp_ncpp/STRU
@@ -0,0 +1,19 @@
+ATOMIC_SPECIES
+Na 22.98976928  Na_ONCV_PBE-1.0.upf
+Cl 35.453       Cl.pbe-nl-rrkjus_psl.1.0.0.UPF
+
+LATTICE_CONSTANT
+7
+
+ATOMIC_POSITIONS
+Direct
+
+Na #label
+0 #magnetism
+1 #number of atoms
+0 0 0
+
+Cl #label
+0 #magnetism
+1 #number of atoms
+0.4 0.5 0.5
diff --git a/tests/integrate/101_PW_upf201_uspp_ncpp/jd b/tests/integrate/101_PW_upf201_uspp_ncpp/jd
@@ -0,0 +1 @@
+test combination of upf201 uspp and ncpp, NaCl npsin=1, symmetry=on
diff --git a/tests/integrate/101_PW_upf201_uspp_ncpp/result.ref b/tests/integrate/101_PW_upf201_uspp_ncpp/result.ref
@@ -0,0 +1,5 @@
+etotref -1533.5647497797533561
+etotperatomref -766.7823748899
+totalforceref 40.058476
+totalstressref 6776.077453
+totaltimeref 0.81
diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt
@@ -18,6 +18,7 @@
 101_PW_upf201_upf100_pseudopots
 101_PW_upf201_uspp_Fe
 101_PW_upf201_uspp_NaCl
+101_PW_upf201_uspp_ncpp
 101_PW_VW_pseudopots
 101_PW_Coulomb
 101_PW_GTH_CF_CS_Si

-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +2 2 2 0 0 0
Original file line number	Diff line number	Diff line change
`@@ -0,0 +1 @@`
	`1`	`+test combination of upf201 uspp and ncpp, NaCl npsin=1, symmetry=on`