update CASES_CPU.txt

mohanchen · mohanchen · commit dd68b3dcd6fd · 2025-05-02T14:27:36.000+08:00
diff --git a/tests/integrate/510_NO_KP_HF/INPUT b/tests/integrate/510_NO_KP_HF/INPUT
@@ -7,8 +7,8 @@ gamma_only      0
 nspin			1
 
 #Parameters (2.Iteration)
-ecutwfc			20
-scf_thr			1E-5
+ecutwfc			10
+scf_thr			1E-7
 scf_nmax		100
 
 calculation		scf
diff --git a/tests/integrate/510_NO_KP_HF/KPT b/tests/integrate/510_NO_KP_HF/KPT
diff --git a/tests/integrate/510_NO_KP_HF/STRU b/tests/integrate/510_NO_KP_HF/STRU
@@ -2,7 +2,7 @@ ATOMIC_SPECIES
 Si 1.000 Si_dojo_nsoc.upf
 
 NUMERICAL_ORBITAL
-Si_dojo_6au.orb
+Si_dojo_6au_sz.orb
 
 LATTICE_CONSTANT
 1.889766
diff --git a/tests/integrate/510_NO_KP_HF/jd b/tests/integrate/510_NO_KP_HF/jd
diff --git a/tests/integrate/510_NO_KP_HF/result.ref b/tests/integrate/510_NO_KP_HF/result.ref
@@ -0,0 +1,3 @@
+etotref -175.9018485378363
+etotperatomref -87.9509242689
+totaltimeref 2.81
diff --git a/tests/integrate/512_NO_KP_HF/result.ref b/tests/integrate/512_NO_KP_HF/result.ref
diff --git a/tests/integrate/555_NO_KP_LR/INPUT b/tests/integrate/555_NO_KP_LR/INPUT
@@ -1,38 +1,37 @@
 INPUT_PARAMETERS
 #Parameters (1.General)
-suffix                  autotest
-pseudo_dir              ../../../tests/PP_ORB
-orbital_dir                 ../../../tests/PP_ORB
-calculation             scf
-nbands                6
-symmetry               	-1
-nspin                   2
+suffix              autotest
+pseudo_dir          ../../../tests/PP_ORB
+orbital_dir         ../../../tests/PP_ORB
+calculation         scf
+nbands              6
+symmetry            -1
+nspin               2
 
 #Parameters (2.Iteration)
-ecutwfc                 20
-scf_thr                     1e-6
-scf_nmax                   20
+ecutwfc             10
+scf_thr             1e-6
+scf_nmax            20
 
 #Parameters (3.Basis)
-basis_type              lcao 
-gamma_only              0
+basis_type          lcao 
+gamma_only          0
 
 #Parameters (4.Smearing)
-smearing_method                gaussian
-smearing_sigma                   0.02
+smearing_method     gaussian
+smearing_sigma      0.02
 
 #Parameters (5.Mixing)
-mixing_type             pulay
-mixing_beta             0.4
+mixing_type         pulay
+mixing_beta         0.4
 
 lr_nstates 2 # for test/debug, you can try a smaller one like 2
-xc_kernel lda
-lr_solver dav_subspace
-lr_thr 1e-2
+xc_kernel  lda
+lr_solver  dav_subspace
+lr_thr     1e-2
 pw_diag_ndim 4
 
 esolver_type ks-lr
 
 nvirt 2
 abs_wavelen_range  200 600
-
diff --git a/tests/integrate/555_NO_KP_LR/result.ref b/tests/integrate/555_NO_KP_LR/result.ref
@@ -1 +1,2 @@
-totexcitationenergyref 0.755653
+totexcitationenergyref 0.756248
+totaltimeref 2.24
diff --git a/tests/integrate/CASES_CPU.txt b/tests/integrate/CASES_CPU.txt
@@ -244,10 +244,15 @@
 504_NO_GO_S1_HSE_loop0
 505_NO_GO_RE_HSE
 506_NO_KP_MD_HSE
+507_NO_KP_CR_HSE
+508_NO_KP_HSE_symm
+509_NO_KP_HSE_comp
+510_NO_KP_HF
 551_NO_GO_LR
 552_NO_GO_LR_PBE
 553_NO_GO_LR_HF
 554_NO_GO_ULR_HF
+555_NO_KP_LR
 601_NO_KP_TDDFT
 601_NO_TDDFT
 601_NO_TDDFT_CH

Original file line number	Diff line number	Diff line change
`@@ -0,0 +1,3 @@`
	`1`	`+etotref -175.9018485378363`
	`2`	`+etotperatomref -87.9509242689`
	`3`	`+totaltimeref 2.81`
Original file line number	Diff line number	Diff line change
`@@ -1 +1,2 @@`
`1`		`-totexcitationenergyref 0.755653`
	`1`	`+totexcitationenergyref 0.756248`
	`2`	`+totaltimeref 2.24`