Test: accelerate integrate tests (#4358)

* Test: accelerate integrate tests * Test: update 204_NO_NC_magnetic * Test: update tests
deepmodeling · Jun 15, 2024 · f16c4a7 · f16c4a7
1 parent 834ebc0
commit f16c4a7
Show file tree

Hide file tree

Showing 209 changed files with 740 additions and 769 deletions.
diff --git a/tests/integrate/101_PW_upf201_Eu_pseudopots/INPUT b/tests/integrate/101_PW_upf201_Eu_pseudopots/INPUT
@@ -7,7 +7,7 @@ pseudo_dir          ../../PP_ORB
 symmetry            1
 nbands              10 
 
-ecutwfc             50
+ecutwfc             20
 scf_thr             1.0e-7  // about iteration
 
 basis_type		pw

diff --git a/tests/integrate/101_PW_upf201_Eu_pseudopots/result.ref b/tests/integrate/101_PW_upf201_Eu_pseudopots/result.ref
@@ -1,6 +1,6 @@
-etotref -2383.503800348491
-etotperatomref -2383.5038003485
+etotref -2225.032737484652
+etotperatomref -2225.0327374847
 pointgroupref O_h
 spacegroupref O_h
 nksibzref 1
-totaltimeref 0.68033
+totaltimeref 0.23
diff --git a/tests/integrate/102_PW_PINT_UKS/INPUT b/tests/integrate/102_PW_PINT_UKS/INPUT
@@ -11,8 +11,9 @@ out_chg     0
 smearing_method       gaussian
 smearing_sigma   0.02
 
-mixing_type    pulay
-mixing_beta    0.4
+mixing_type      pulay
+mixing_beta      0.4
+mixing_beta_mag  0.4
 
 ks_solver     cg
 basis_type    pw

diff --git a/tests/integrate/103_PW_15_CF_CS_S1_smallg/INPUT b/tests/integrate/103_PW_15_CF_CS_S1_smallg/INPUT
@@ -7,7 +7,7 @@ nbands			6
 symmetry		1
 
 #Parameters (2.Iteration)
-ecutwfc			100
+ecutwfc			20
 scf_thr				1e-9
 scf_nmax			100
 

diff --git a/tests/integrate/103_PW_15_CF_CS_S1_smallg/result.ref b/tests/integrate/103_PW_15_CF_CS_S1_smallg/result.ref
@@ -1,8 +1,8 @@
-etotref -418.5390359155259716
-etotperatomref -139.5130119718
-totalforceref 775.141511
-totalstressref 2013.754582
+etotref -378.4158765482854960
+etotperatomref -126.1386255161
+totalforceref 1005.225100
+totalstressref 2123.397615
 pointgroupref C_2v
 spacegroupref C_2v
 nksibzref 1
-totaltimeref +1.50852
+totaltimeref 0.56
diff --git a/tests/integrate/103_PW_15_CF_CS_S2_smallg/INPUT b/tests/integrate/103_PW_15_CF_CS_S2_smallg/INPUT
@@ -8,7 +8,7 @@ symmetry		1
 nspin           2
 
 #Parameters (2.Iteration)
-ecutwfc			100
+ecutwfc			20
 scf_thr				1e-9
 scf_nmax			100
 

diff --git a/tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref b/tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref
@@ -1,8 +1,8 @@
-etotref -418.5390721671252550
-etotperatomref -139.5130240557
-totalforceref 775.141668
-totalstressref 2013.747333
+etotref -378.4158748725500914
+etotperatomref -126.1386249575
+totalforceref 1005.221667
+totalstressref 2123.396381
 pointgroupref C_2v
 spacegroupref C_2v
 nksibzref 1
-totaltimeref +2.96770
+totaltimeref 1.22
diff --git a/tests/integrate/108_PW_RE_NEW/INPUT b/tests/integrate/108_PW_RE_NEW/INPUT
@@ -9,7 +9,7 @@ out_stru            1
 out_level           ie
 pseudo_rcut         10.0
 pseudo_mesh         1
-ecutwfc             30
+ecutwfc             20
 basis_type          pw
 ks_solver           cg
 smearing_method     gaussian

diff --git a/tests/integrate/108_PW_RE_NEW/result.ref b/tests/integrate/108_PW_RE_NEW/result.ref
@@ -1,5 +1,5 @@
-etotref -253.8609236628809640
-etotperatomref -63.4652309157
-totalforceref 0.073078
-totalstressref 1.837840
-totaltimeref 8.97
+etotref -253.6810827494803391
+etotperatomref -63.4202706874
+totalforceref 0.078384
+totalstressref 2.163967
+totaltimeref 4.32
diff --git a/tests/integrate/108_PW_RE_PINT_RKS/INPUT b/tests/integrate/108_PW_RE_PINT_RKS/INPUT
@@ -9,7 +9,7 @@ out_stru            1
 out_level           ie
 pseudo_rcut         10.0
 pseudo_mesh         1
-ecutwfc             30
+ecutwfc             20
 basis_type          pw
 ks_solver           cg
 smearing_method     gaussian

diff --git a/tests/integrate/108_PW_RE_PINT_RKS/result.ref b/tests/integrate/108_PW_RE_PINT_RKS/result.ref
@@ -1,5 +1,5 @@
-etotref -253.8609235706759648
-etotperatomref -63.4652308927
-totalforceref 0.073112
-totalstressref 1.843207
-totaltimeref 9.15
+etotref -253.6810827448143186
+etotperatomref -63.4202706862
+totalforceref 0.078204
+totalstressref 2.142930
+totaltimeref 6.65
diff --git a/tests/integrate/110_PW_SY_symmetry_12K/result.ref b/tests/integrate/110_PW_SY_symmetry_12K/result.ref
diff --git a/tests/integrate/110_PW_SY_symmetry_12K/INPUT → tests/integrate/110_PW_SY_symmetry_6K/INPUT b/tests/integrate/110_PW_SY_symmetry_12K/INPUT → tests/integrate/110_PW_SY_symmetry_6K/INPUT
@@ -3,7 +3,7 @@ INPUT_PARAMETERS
 pseudo_dir              ../../PP_ORB
 orbital_dir             ../../PP_ORB
 ntype                   1
-ecutwfc                 50
+ecutwfc                 20
 calculation             scf
 scf_thr                 1e-13
 out_chg                 1

diff --git a/tests/integrate/110_PW_SY_symmetry_12K/KPT → tests/integrate/110_PW_SY_symmetry_6K/KPT b/tests/integrate/110_PW_SY_symmetry_12K/KPT → tests/integrate/110_PW_SY_symmetry_6K/KPT
@@ -1,4 +1,4 @@
 K_POINTS
 0
 Gamma
-12 12 12 0 0 0
+6 6 6 0 0 0
diff --git a/...s/integrate/110_PW_SY_symmetry_12K/README → tests/integrate/110_PW_SY_symmetry_6K/README b/...s/integrate/110_PW_SY_symmetry_12K/README → tests/integrate/110_PW_SY_symmetry_6K/README
@@ -1,6 +1,6 @@
 This test for:
 *C-diamond
-*k-points 12*12*12
+*k-points 6*6*6
 *old upf pseudopotential
 *smearing_method default
 *ks_solver cg

diff --git a/tests/integrate/110_PW_SY_symmetry_12K/STRU → tests/integrate/110_PW_SY_symmetry_6K/STRU b/tests/integrate/110_PW_SY_symmetry_12K/STRU → tests/integrate/110_PW_SY_symmetry_6K/STRU
diff --git a/tests/integrate/110_PW_SY_symmetry_6K/result.ref b/tests/integrate/110_PW_SY_symmetry_6K/result.ref
@@ -0,0 +1,3 @@
+etotref -299.1244105282151
+etotperatomref -149.5622052641
+totaltimeref 0.36
diff --git a/tests/integrate/115_PW_sol_H2O/STRU b/tests/integrate/115_PW_sol_H2O/STRU
@@ -6,9 +6,9 @@ LATTICE_CONSTANT
 1
 
 LATTICE_VECTORS
-20 0 0
-0 20 0
-0 0 20
+10 0 0
+0 10 0
+0 0 10
 
 ATOMIC_POSITIONS
 Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)

diff --git a/tests/integrate/115_PW_sol_H2O/result.ref b/tests/integrate/115_PW_sol_H2O/result.ref
@@ -1,6 +1,6 @@
-etotref -443.1237199062131253
-etotperatomref -147.7079066354
-totalforceref 16.858746
-esolelref -1.0225228008
-esolcavref 0.0325034862
-totaltimeref 53.61
+etotref -442.8368758671084038
+etotperatomref -147.6122919557
+totalforceref 16.736445
+esolelref -0.9245824197
+esolcavref 0.0325548859
+totaltimeref 4.46
diff --git a/tests/integrate/121_PW_kspacing/INPUT b/tests/integrate/121_PW_kspacing/INPUT
@@ -7,9 +7,13 @@ ecutwfc                 20
 scf_thr                 1e-07
 scf_nmax                100
 basis_type              pw
+latname                 bco
+
+mixing_type     broyden
+mixing_beta     0.4
 
 smearing_method         gaussian
 smearing_sigma          0.020000
 
-kspacing                1.0
+kspacing                0.6
 pseudo_dir	../../PP_ORB
diff --git a/tests/integrate/121_PW_kspacing/STRU b/tests/integrate/121_PW_kspacing/STRU
@@ -1,29 +1,22 @@
-ATOMIC_SPECIES
-Mo 1.00 Mo_ONCV_PBE-1.0.upf
-S 1.00 S_ONCV_PBE-1.0.upf
+#This is the atom file containing all the information
+#about the lattice structure.
 
+ATOMIC_SPECIES
+H 1.0008   H_ONCV_PBE-1.0.upf
+
+NUMERICAL_ORBITAL
+H_gga_6au_60Ry_2s1p.orb
 
 LATTICE_CONSTANT
-1.88972613
+10.0  			#Lattice constant
 
-LATTICE_VECTORS
-3.1903157234 0.0 0.0 
--1.5951578617 2.7628944626 0.0 
-0.0 0.0 14.8790035248 
+LATTICE_PARAMETERS
+1.5 2.0
 
 ATOMIC_POSITIONS
-Cartesian    # Cartesian(Unit is LATTICE_CONSTANT)
-
-Mo
-0.0
-2
-0.029027168000 1.784347725000 3.608837876000 0 0 0
-1.660723717000 1.002844149000 11.140101332000 0 0 0
-S
-0.0
-4
-1.561446854000 1.061209471000 5.316422735000 0 0 0
-0.082013669000 1.868596936000 12.638587707000 0 0 0
-1.592155903000 0.839435772000 2.071206131000 0 0 0
--0.012459422000 1.814452282000 9.540172847000 0 0 0
-
+Cartesian   		#Cartesian(Unit is LATTICE_CONSTANT)
+H 			#Name of element	
+0.0			#Magnetic for this element.
+2			#Number of atoms
+0.00 0.00 -0.0661400 0 0 0	#x,y,z, move_x, move_y, move_z
+0.00 0.00  0.0661400 0 0 0	#x,y,z, move_x, move_y, move_z
diff --git a/tests/integrate/121_PW_kspacing/result.ref b/tests/integrate/121_PW_kspacing/result.ref
@@ -1,6 +1,6 @@
-etotref -4844.684514418022
-etotperatomref -807.4474190697
-pointgroupref C_1
-spacegroupref C_1
+etotref -31.02022530858069
+etotperatomref -15.5101126543
+pointgroupref D_2h
+spacegroupref D_2h
 nksibzref 4
-totaltimeref 1.8347
+totaltimeref 1.53
diff --git a/tests/integrate/140_PW_15_SO/INPUT b/tests/integrate/140_PW_15_SO/INPUT
@@ -22,7 +22,7 @@ out_chg          1
 smearing_method            gaussian
 smearing_sigma               0.001
 
-ecutwfc             50
+ecutwfc             20
 scf_thr                 1e-9
 scf_nmax               100
 

diff --git a/tests/integrate/140_PW_15_SO/result.ref b/tests/integrate/140_PW_15_SO/result.ref
@@ -1,6 +1,6 @@
-etotref -1940.700224652469
-etotperatomref -970.3501123262
+etotref -1668.587871595614
+etotperatomref -834.2939357978
 pointgroupref T_d
 spacegroupref T_d
 nksibzref 1
-totaltimeref 5.49
+totaltimeref 1.70
diff --git a/tests/integrate/140_PW_15_SO_average/INPUT b/tests/integrate/140_PW_15_SO_average/INPUT
@@ -22,7 +22,7 @@ out_chg          1
 smearing_method            gaussian
 smearing_sigma               0.001
 
-ecutwfc             50
+ecutwfc             20
 scf_thr                 1e-9
 scf_nmax               100
 

diff --git a/tests/integrate/140_PW_15_SO_average/result.ref b/tests/integrate/140_PW_15_SO_average/result.ref
@@ -1,6 +1,6 @@
-etotref -1940.444003875678
-etotperatomref -970.2220019378
+etotref -1668.235980459138
+etotperatomref -834.1179902296
 pointgroupref T_d
 spacegroupref T_d
 nksibzref 1
-totaltimeref 0.45223
+totaltimeref 0.50
diff --git a/tests/integrate/203_NO_CF_CS_S1_smallg/INPUT b/tests/integrate/203_NO_CF_CS_S1_smallg/INPUT
@@ -7,7 +7,7 @@ nbands			6
 symmetry		1
 
 #Parameters (2.Iteration)
-ecutwfc			100
+ecutwfc			20
 scf_thr				1e-9
 scf_nmax			100
 

diff --git a/tests/integrate/203_NO_CF_CS_S1_smallg/result.ref b/tests/integrate/203_NO_CF_CS_S1_smallg/result.ref
@@ -1,8 +1,8 @@
-etotref -414.5416296597790051
-etotperatomref -138.1805432199
-totalforceref 810.399380
-totalstressref 2101.044312
+etotref -414.6364868675678963
+etotperatomref -138.2121622892
+totalforceref 808.357381
+totalstressref 2122.089608
 pointgroupref C_2v
 spacegroupref C_2v
 nksibzref 1
-totaltimeref +1.75769
+totaltimeref 1.73
diff --git a/tests/integrate/203_NO_CF_CS_S2_smallg/INPUT b/tests/integrate/203_NO_CF_CS_S2_smallg/INPUT
@@ -8,7 +8,7 @@ symmetry		1
 nspin           2
 
 #Parameters (2.Iteration)
-ecutwfc			100
+ecutwfc			20
 scf_thr				1e-9
 scf_nmax			100
 

diff --git a/tests/integrate/203_NO_CF_CS_S2_smallg/result.ref b/tests/integrate/203_NO_CF_CS_S2_smallg/result.ref
@@ -1,8 +1,8 @@
-etotref -414.5416489294559028
-etotperatomref -138.1805496432
-totalforceref 810.399320
-totalstressref 2101.041048
+etotref -414.5699897302343970
+etotperatomref -138.1899965767
+totalforceref 808.472011
+totalstressref 2130.295960
 pointgroupref C_2v
 spacegroupref C_2v
 nksibzref 1
-totaltimeref +2.91665
+totaltimeref 3.30
diff --git a/tests/integrate/204_NO_KP_AFM/INPUT b/tests/integrate/204_NO_KP_AFM/INPUT
@@ -8,7 +8,7 @@ orbital_dir	../../PP_ORB
 gamma_only      0
 
 #Parameters (2.Iteration)
-ecutwfc			50
+ecutwfc			20
 scf_thr				1e-5
 scf_nmax			100