prepare for PR

JGHan7 · JGHan7 · commit 2313f46106e1 · 2024-11-16T18:46:51.000+08:00
diff --git a/tests/integrate/1001_NO_Si2_dzp_rdmft/INPUT b/tests/integrate/1001_NO_Si2_dzp_rdmft/INPUT
@@ -7,8 +7,8 @@ calculation      scf
 symmetry         1
                  
 #Parameters (2.Iteration)
-ecutwfc          40
-scf_thr          1e-4
+ecutwfc          50
+scf_thr          1e-5
 scf_nmax         100
 cal_force        0
 cal_stress       0
@@ -28,6 +28,6 @@ ks_solver        genelpa
 
 #Parameters (6.rdmft)
 rdmft               1
-dft_functional      cwp22
-exx_hse_omega       0.33
-rdmft_power_alpha   0.656
+#dft_functional      cwp22
+#exx_hse_omega       0.33
+#rdmft_power_alpha   0.656
diff --git a/tests/integrate/1001_NO_Si2_dzp_rdmft/KPT b/tests/integrate/1001_NO_Si2_dzp_rdmft/KPT
@@ -1,4 +1,4 @@
 K_POINTS
 0
 Gamma
-1 1 1 0 0 0
+3 2 2 0 0 0
diff --git a/tests/integrate/1001_NO_Si2_dzp_rdmft/result.ref b/tests/integrate/1001_NO_Si2_dzp_rdmft/result.ref
@@ -1,18 +1,18 @@
-etotref -190.6366264651852021
-etotperatomref -95.3183132326
+etotref -211.1201459482755638
+etotperatomref -105.5600729741
 pointgroupref T_d
 spacegroupref O_h
-nksibzref 1
+nksibzref 6
 
 The following energy units are in Rydberg:
-E_TV_RDMFT_ref 6.0192500768
-E_hartree_RDMFT_ref 1.7433860179
-Exc_cwp22_RDMFT_ref -4.8744261767
-E_Ewald_ref -16.8997586021
+E_TV_RDMFT_ref 5.1207282847
+E_hartree_RDMFT_ref 1.1111868637
+Exc_cwp22_RDMFT_ref 
+E_Ewald_ref -16.8997586085
 E_entropy_ref -0.0000000000
 E_descf_ref 0.0000000000
-Etotal_RDMFT_ref -14.0115486841
-Exc_ksdft_ref -2.5444035632
-E_exx_ksdft_ref -2.3298744016
+Etotal_RDMFT_ref -15.5170255428
+Exc_ksdft_ref -4.8491820826
+E_exx_ksdft_ref 0.0000000000
 
-totaltimeref 60.45
+totaltimeref 1.35
diff --git a/tests/integrate/1002_NO_H2_dzp_rdmft/INPUT b/tests/integrate/1002_NO_H2_dzp_rdmft/INPUT
@@ -3,7 +3,7 @@ suffix                  autotest
 ntype                   1
 calculation             scf
 basis_type              lcao
-ecutwfc                 40
+ecutwfc                 20
 scf_thr                 1e-4
 scf_nmax                100
 gamma_only              0
diff --git a/tests/integrate/1002_NO_H2_dzp_rdmft/result.ref b/tests/integrate/1002_NO_H2_dzp_rdmft/result.ref
@@ -1,15 +1,15 @@
-etotref -31.6037644786428515
-etotperatomref -15.8018822393
+etotref -31.6002017035609910
+etotperatomref -15.8001008518
 
 The following energy units are in Rydberg:
-E_TV_RDMFT_ref -4.4440081918
-E_hartree_RDMFT_ref 2.3659854414
+E_TV_RDMFT_ref -4.4437438926
+E_hartree_RDMFT_ref 2.3658071108
 Exc_cwp22_RDMFT_ref 
-E_Ewald_ref 1.1449701692
+E_Ewald_ref 1.1449701760
 E_entropy_ref -0.0000000000
 E_descf_ref 0.0000000000
-Etotal_RDMFT_ref -2.3228330899
-Exc_ksdft_ref -1.3897805087
+Etotal_RDMFT_ref -2.3226185398
+Exc_ksdft_ref -1.3896519340
 E_exx_ksdft_ref 0.0000000000
 
-totaltimeref 16.52
+totaltimeref 5.82
diff --git a/tests/integrate/1003_NO_Hsoilds_dzp_rdmft/INPUT b/tests/integrate/1003_NO_Hsoilds_dzp_rdmft/INPUT
@@ -3,7 +3,7 @@ suffix                  autotest
 ntype                   1
 calculation             scf
 basis_type              lcao
-ecutwfc                 60
+ecutwfc                 40
 scf_thr                 1e-6
 scf_nmax                100
 gamma_only              0
diff --git a/tests/integrate/1003_NO_Hsoilds_dzp_rdmft/result.ref b/tests/integrate/1003_NO_Hsoilds_dzp_rdmft/result.ref
@@ -1,18 +1,18 @@
-etotref -11.7542521529618949
-etotperatomref -11.7542521530
+etotref -11.7542081535605902
+etotperatomref -11.7542081536
 pointgroupref O_h
 spacegroupref O_h
 nksibzref 4
 
 The following energy units are in Rydberg:
-E_TV_RDMFT_ref 0.0073845035
-E_hartree_RDMFT_ref 0.0913216250
-Exc_cwp22_RDMFT_ref -0.4239430801
-E_Ewald_ref -0.5731077594
+E_TV_RDMFT_ref 0.0073879010
+E_hartree_RDMFT_ref 0.0913221045
+Exc_cwp22_RDMFT_ref -0.4239436935
+E_Ewald_ref -0.5731078578
 E_entropy_ref -0.0019973508
 E_descf_ref 0.0000000000
-Etotal_RDMFT_ref -0.9003420617
-Exc_ksdft_ref -0.1362203251
-E_exx_ksdft_ref -0.2513020200
+Etotal_RDMFT_ref -0.9003388965
+Exc_ksdft_ref -0.1362197348
+E_exx_ksdft_ref -0.2513031262
 
-totaltimeref 12.16
+totaltimeref 8.90
diff --git a/tests/integrate/1004_NO_H_dzp_rdmft/INPUT b/tests/integrate/1004_NO_H_dzp_rdmft/INPUT
@@ -3,7 +3,7 @@ suffix                  autotest
 ntype                   1
 calculation             scf
 basis_type              lcao
-ecutwfc                 40
+ecutwfc                 20
 scf_thr                 1e-4
 scf_nmax                100
 gamma_only              0
diff --git a/tests/integrate/1004_NO_H_dzp_rdmft/result.ref b/tests/integrate/1004_NO_H_dzp_rdmft/result.ref
@@ -1,15 +1,15 @@
-etotref -12.4115015448784192
-etotperatomref -12.4115015449
+etotref -12.4095505308374854
+etotperatomref -12.4095505308
 
 The following energy units are in Rydberg:
-E_TV_RDMFT_ref -0.8330919834
-E_hartree_RDMFT_ref 0.5341930723
+E_TV_RDMFT_ref -0.8329871710
+E_hartree_RDMFT_ref 0.5340677347
 Exc_cwp22_RDMFT_ref 
-E_Ewald_ref -0.0764144651
+E_Ewald_ref -0.0764144055
 E_entropy_ref -0.0112837917
 E_descf_ref 0.0000000000
-Etotal_RDMFT_ref -0.9122280658
-Exc_ksdft_ref -0.5256308980
+Etotal_RDMFT_ref -0.9120935126
+Exc_ksdft_ref -0.5254758791
 E_exx_ksdft_ref 0.0000000000
 
-totaltimeref 18.95
+totaltimeref 9.45

Original file line number	Diff line number	Diff line change
`@@ -1,4 +1,4 @@`
`1`	`1`	`K_POINTS`
`2`	`2`	`0`
`3`	`3`	`Gamma`
`4`		`-1 1 1 0 0 0`
	`4`	`+3 2 2 0 0 0`