Tests: Add GPU tests for out_wfc_pw & out_wfc_r (deepmodeling#5989)

Cstandardlib · Fisherd99 · commit 9c245e688454 · 2025-04-01T04:50:22.000+08:00
* Add GPU tests for outWfcPW &amp; outWfcR

* Update jd

* Update integrate TEST CASES for new GPU tests

* Update correct result.ref for test 107_PW_outWfcPw_GPU

* Remove 107_PW_outWfcR_GPU from CASES GPU temporarily to wait for refactor
diff --git a/tests/integrate/107_PW_outWfcPw_GPU/INPUT b/tests/integrate/107_PW_outWfcPw_GPU/INPUT
@@ -0,0 +1,22 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix			autotest
+calculation     scf
+
+nbands			6
+symmetry		1
+pseudo_dir	    ../../PP_ORB
+
+device          gpu
+
+#Parameters (2.Iteration)
+ecutwfc			20
+scf_thr			1e-9
+scf_nmax		100
+
+#Parameters (3.Basis)
+basis_type		pw
+
+out_wfc_pw      1
+
+pw_seed         1
diff --git a/tests/integrate/107_PW_outWfcPw_GPU/KPT b/tests/integrate/107_PW_outWfcPw_GPU/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2 0 0 0
diff --git a/tests/integrate/107_PW_outWfcPw_GPU/STRU b/tests/integrate/107_PW_outWfcPw_GPU/STRU
@@ -0,0 +1,19 @@
+ATOMIC_SPECIES
+Si 14 Si_ONCV_PBE-1.0.upf upf201
+
+LATTICE_CONSTANT
+10.2  // add lattice constant
+
+LATTICE_VECTORS
+0.0 0.5 0.5
+0.5 0.0 0.5
+0.5 0.5 0.0
+
+ATOMIC_POSITIONS
+Direct 
+
+Si	// Element type	
+0.0	// magnetism
+2	
+0.00 0.00 0.00 1 1 1
+0.25 0.25 0.25 1 1 1
diff --git a/tests/integrate/107_PW_outWfcPw_GPU/jd b/tests/integrate/107_PW_outWfcPw_GPU/jd
@@ -0,0 +1 @@
+GPU version / test the output of wfc_pw, and verify the maximum absolute coefficient
diff --git a/tests/integrate/107_PW_outWfcPw_GPU/result.ref b/tests/integrate/107_PW_outWfcPw_GPU/result.ref
@@ -0,0 +1,12 @@
+etotref -211.8032873347885
+etotperatomref -105.9016436674
+Max_wfc_1 0.9527
+Max_wfc_2 0.3675
+Max_wfc_3 0.3351
+Max_wfc_4 0.3825
+Max_wfc_5 0.4409
+Max_wfc_6 0.4752
+pointgroupref T_d
+spacegroupref O_h
+nksibzref 3
+totaltimeref 3.06
diff --git a/tests/integrate/107_PW_outWfcR_GPU/INPUT b/tests/integrate/107_PW_outWfcR_GPU/INPUT
@@ -0,0 +1,22 @@
+INPUT_PARAMETERS
+#Parameters (1.General)
+suffix			autotest
+calculation     scf
+
+nbands			6
+symmetry		1
+pseudo_dir	    ../../PP_ORB
+
+device          gpu
+
+#Parameters (2.Iteration)
+ecutwfc			20
+scf_thr			1e-9
+scf_nmax		100
+
+#Parameters (3.Basis)
+basis_type		pw
+
+out_wfc_r       1
+
+pw_seed         1
diff --git a/tests/integrate/107_PW_outWfcR_GPU/KPT b/tests/integrate/107_PW_outWfcR_GPU/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2 0 0 0
diff --git a/tests/integrate/107_PW_outWfcR_GPU/STRU b/tests/integrate/107_PW_outWfcR_GPU/STRU
@@ -0,0 +1,19 @@
+ATOMIC_SPECIES
+Si 14 Si_ONCV_PBE-1.0.upf upf201
+
+LATTICE_CONSTANT
+10.2  // add lattice constant
+
+LATTICE_VECTORS
+0.0 0.5 0.5
+0.5 0.0 0.5
+0.5 0.5 0.0
+
+ATOMIC_POSITIONS
+Direct 
+
+Si	// Element type	
+0.0	// magnetism
+2	
+0.00 0.00 0.00 1 1 1
+0.25 0.25 0.25 1 1 1
diff --git a/tests/integrate/107_PW_outWfcR_GPU/jd b/tests/integrate/107_PW_outWfcR_GPU/jd
@@ -0,0 +1 @@
+GPU version / test the output of wfc_r, and compare the variance
diff --git a/tests/integrate/107_PW_outWfcR_GPU/result.ref b/tests/integrate/107_PW_outWfcR_GPU/result.ref
@@ -0,0 +1,12 @@
+etotref -197.1405644417868
+etotperatomref -98.5702822209
+variance_wfc_r_0_0 0.31340
+variance_wfc_r_0_1 1.71055
+variance_wfc_r_0_2 2.39603
+variance_wfc_r_0_3 1.66607
+variance_wfc_r_0_4 1.05190
+variance_wfc_r_0_5 1.29386
+pointgroupref T_d
+spacegroupref O_h
+nksibzref 1
+totaltimeref 0.31
diff --git a/tests/integrate/CASES_GPU.txt b/tests/integrate/CASES_GPU.txt
@@ -1,6 +1,7 @@
 102_PW_CG_GPU
 102_PW_DA_davidson_GPU
 102_PW_BPCG_GPU
+107_PW_outWfcPw_GPU
 187_PW_SDFT_ALL_GPU
 187_PW_SDFT_MALL_GPU
 187_PW_SDFT_MALL_BPCG_GPU

-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`	`+GPU version / test the output of wfc_pw, and verify the maximum absolute coefficient`
Original file line number	Diff line number	Diff line change
`@@ -0,0 +1 @@`
	`1`	`+GPU version / test the output of wfc_r, and compare the variance`