Test: adjust the name of the solvation model integrated test (#1459)

* adjust the name of the integrated test for solvation model * clean up test directory * added mistakenly removed file for test 283 * fixed the mistakenly modified input parameters in hse example
deepmodeling · Nov 2, 2022 · 65c4461 · 65c4461
1 parent f5b5386
commit 65c4461
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Showing 10 changed files with 16 additions and 15 deletions.
diff --git a/tests/integrate/215_NO_sol_H2/KPT b/tests/integrate/215_NO_sol_H2/KPT
@@ -1,4 +1,4 @@
 K_POINTS
 0
 Gamma
-1 1 1 0 0 0
+2 2 2 0 0 0
diff --git a/tests/integrate/215_NO_sol_H2/result.ref b/tests/integrate/215_NO_sol_H2/result.ref
@@ -1,5 +1,5 @@
-etotref -32.79826930863214
-etotperatomref -16.3991346543
-esolelref -0.824781966777
-esolcavref +0.0234142065974
-totaltimeref 1.2749
+etotref -32.74077066175661
+etotperatomref -16.3703853309
+esolelref -0.82800272259
+esolcavref +0.0229440464477
+totaltimeref 5.4451
diff --git a/tests/integrate/215_NO_sol_H2O/result.ref b/tests/integrate/215_NO_sol_H2O/result.ref
diff --git a/tests/integrate/215_NO_sol_H2O/INPUT → tests/integrate/315_NO_sol_H2O/INPUT b/tests/integrate/215_NO_sol_H2O/INPUT → tests/integrate/315_NO_sol_H2O/INPUT
@@ -4,9 +4,10 @@ suffix      	autotest
 pseudo_dir	../../PP_ORB
 orbital_dir	../../PP_ORB
 ntype			2	
+gamma_only              1
 nbands			20
 calculation 	scf
-basis_type		pw
+basis_type		lcao
 cal_force           1
 
 #Parameters (Accuracy)

diff --git a/tests/integrate/215_NO_sol_H2O/KPT → tests/integrate/315_NO_sol_H2O/KPT b/tests/integrate/215_NO_sol_H2O/KPT → tests/integrate/315_NO_sol_H2O/KPT
diff --git a/tests/integrate/215_NO_sol_H2O/README → tests/integrate/315_NO_sol_H2O/README b/tests/integrate/215_NO_sol_H2O/README → tests/integrate/315_NO_sol_H2O/README
diff --git a/tests/integrate/215_NO_sol_H2O/STRU → tests/integrate/315_NO_sol_H2O/STRU b/tests/integrate/215_NO_sol_H2O/STRU → tests/integrate/315_NO_sol_H2O/STRU
diff --git a/tests/integrate/215_NO_sol_H2O/jd → tests/integrate/315_NO_sol_H2O/jd b/tests/integrate/215_NO_sol_H2O/jd → tests/integrate/315_NO_sol_H2O/jd
diff --git a/tests/integrate/315_NO_sol_H2O/result.ref b/tests/integrate/315_NO_sol_H2O/result.ref
@@ -0,0 +1,6 @@
+etotref -484.0960207580968
+etotperatomref -161.3653402527
+totalforceref 27.596858
+esolelref -1.84550696932
+esolcavref +1.04598231891
+totaltimeref 61.482
diff --git a/tests/integrate/CASES b/tests/integrate/CASES
@@ -142,7 +142,6 @@
 212_NO_wfc_ienvelope
 213_NO_mulliken
 215_NO_sol_H2
-215_NO_sol_H2O
 220_NO_KP_MD_ADS
 220_NO_KP_MD_Berendsen
 220_NO_KP_MD_FIRE
@@ -181,6 +180,7 @@
 312_NO_GO_wfc_istate
 313_NO_GO_mulliken
 314_NO_GO_dm_out
+315_NO_sol_H2O
 320_NO_GO_MD_ADS
 320_NO_GO_MD_Berendsen
 320_NO_GO_MD_FIRE
@@ -266,4 +266,4 @@
 905_OF_FFT_fullpwdim_2
 906_OF_LibxcPBE
 920_OF_MD_LibxcPBE
-920_OF_MD_LDA
+920_OF_MD_LDA