add float test

A-006 · A-006 · commit 4b5df984e13e · 2025-04-08T20:07:31.000+08:00
diff --git a/source/module_esolver/esolver_fp.cpp b/source/module_esolver/esolver_fp.cpp
@@ -24,17 +24,23 @@ namespace ModuleESolver
 ESolver_FP::ESolver_FP()
 {
     std::string fft_device = PARAM.inp.device;
-
+    std::string fft_precsion;
+    
     // LCAO basis doesn't support GPU acceleration on FFT currently
     if(PARAM.inp.basis_type == "lcao")
     {
         fft_device = "cpu";
     }
-
-    pw_rho = new ModulePW::PW_Basis_Big(fft_device, PARAM.inp.precision);
+    if(PARAM.inp.precision == "single" || PARAM.inp.precision == "mixing")
+    {
+        fft_precsion = "mixing";
+    }else{
+        fft_precsion = "double";
+    }
+    pw_rho = new ModulePW::PW_Basis_Big(fft_device, fft_precsion);
     if (PARAM.globalv.double_grid)
     {
-        pw_rhod = new ModulePW::PW_Basis_Big(fft_device, PARAM.inp.precision);
+        pw_rhod = new ModulePW::PW_Basis_Big(fft_device, fft_precsion);
     }
     else
     {
diff --git a/tests/integrate/102_PW_BPCG_GPU_float/INPUT b/tests/integrate/102_PW_BPCG_GPU_float/INPUT
@@ -0,0 +1,38 @@
+INPUT_PARAMETERS
+#Parameters	(General)
+suffix              autotest
+pseudo_dir          ../../PP_ORB
+
+gamma_only          0
+calculation         scf
+symmetry            1
+relax_nmax          1
+out_level           ie
+smearing_method     gaussian
+smearing_sigma      0.02
+
+#Parameters (3.PW)
+ecutwfc             40
+scf_thr             1e-7
+scf_nmax            100
+bndpar              2
+
+#Parameters (LCAO)
+basis_type          pw
+ks_solver           bpcg
+device              gpu
+precision           single
+chg_extrap          second-order
+out_dm              0
+pw_diag_thr         0.00001
+
+cal_force           1
+#test_force         1
+cal_stress          1
+#test_stress        1
+
+mixing_type         broyden
+mixing_beta         0.4
+mixing_gg0          1.5
+
+pw_seed   1
diff --git a/tests/integrate/102_PW_BPCG_GPU_float/KPT b/tests/integrate/102_PW_BPCG_GPU_float/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2  0 0 0
diff --git a/tests/integrate/102_PW_BPCG_GPU_float/README b/tests/integrate/102_PW_BPCG_GPU_float/README
@@ -0,0 +1,9 @@
+This test for:
+*GaAs-deformation
+*PW
+*kpoints 2*2*2
+*sg15 pseudopotential
+*smearing_method gauss
+*ks_solver bpcg
+*mixing_type broyden-kerker
+*mixing_beta 0.4
diff --git a/tests/integrate/102_PW_BPCG_GPU_float/STRU b/tests/integrate/102_PW_BPCG_GPU_float/STRU
@@ -0,0 +1,23 @@
+ATOMIC_SPECIES
+As 1   As_dojo.upf upf201
+Ga 1   Ga_dojo.upf upf201
+
+LATTICE_CONSTANT
+1  // add lattice constant, 10.58 ang
+
+LATTICE_VECTORS
+5.33 5.33  0.0
+0.0  5.33 5.33
+5.33  0.0  5.33
+ATOMIC_POSITIONS
+Direct //Cartesian or Direct coordinate.
+
+As
+0
+1
+0.300000          0.3300000          0.27000000     0 0 0
+
+Ga              //Element Label
+0
+1              //number of atom
+0.00000          0.00000          0.000000     0 0 0
diff --git a/tests/integrate/102_PW_BPCG_GPU_float/result.ref b/tests/integrate/102_PW_BPCG_GPU_float/result.ref
@@ -0,0 +1,8 @@
+etotref -4869.7470518349809936
+etotperatomref -2434.8735259175
+totalforceref 5.207670
+totalstressref 37241.465646
+pointgroupref C_1
+spacegroupref C_1
+nksibzref 8
+totaltimeref 10.28
diff --git a/tests/integrate/102_PW_BPCG_GPU_float/threshold b/tests/integrate/102_PW_BPCG_GPU_float/threshold
@@ -0,0 +1,4 @@
+threshold 1
+force_threshold 1 
+stress_threshold 1
+fatal_threshold 1
diff --git a/tests/integrate/102_PW_CG_GPU_float/INPUT b/tests/integrate/102_PW_CG_GPU_float/INPUT
@@ -0,0 +1,35 @@
+INPUT_PARAMETERS
+#Parameters	(General)
+suffix              autotest
+pseudo_dir          ../../PP_ORB
+
+gamma_only          0
+calculation         scf
+symmetry            1
+relax_nmax          1
+out_level           ie
+smearing_method     gaussian
+smearing_sigma      0.02
+
+#Parameters (3.PW)
+ecutwfc             40
+scf_thr             1e-7
+scf_nmax            100
+
+#Parameters (LCAO)
+basis_type          pw
+ks_solver           cg
+device              gpu
+precision           single
+chg_extrap          second-order
+out_dm              0
+pw_diag_thr         0.00001
+
+cal_force           1
+#test_force         1
+cal_stress          1
+#test_stress        1
+
+mixing_type         broyden
+mixing_beta         0.4
+mixing_gg0          1.5
diff --git a/tests/integrate/102_PW_CG_GPU_float/KPT b/tests/integrate/102_PW_CG_GPU_float/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2  0 0 0
diff --git a/tests/integrate/102_PW_CG_GPU_float/README b/tests/integrate/102_PW_CG_GPU_float/README
@@ -0,0 +1,9 @@
+This test for:
+*GaAs-deformation
+*PW
+*kpoints 2*2*2
+*sg15 pseudopotential
+*smearing_method gauss
+*ks_solver bpcg
+*mixing_type broyden-kerker
+*mixing_beta 0.4
diff --git a/tests/integrate/102_PW_CG_GPU_float/STRU b/tests/integrate/102_PW_CG_GPU_float/STRU
@@ -0,0 +1,23 @@
+ATOMIC_SPECIES
+As 1   As_dojo.upf upf201
+Ga 1   Ga_dojo.upf upf201
+
+LATTICE_CONSTANT
+1  // add lattice constant, 10.58 ang
+
+LATTICE_VECTORS
+5.33 5.33  0.0
+0.0  5.33 5.33
+5.33  0.0  5.33
+ATOMIC_POSITIONS
+Direct //Cartesian or Direct coordinate.
+
+As
+0
+1
+0.300000          0.3300000          0.27000000     0 0 0
+
+Ga              //Element Label
+0
+1              //number of atom
+0.00000          0.00000          0.000000     0 0 0
diff --git a/tests/integrate/102_PW_CG_GPU_float/result.ref b/tests/integrate/102_PW_CG_GPU_float/result.ref
@@ -0,0 +1,8 @@
+etotref -4869.7470519303351466
+etotperatomref -2434.8735259652
+totalforceref 5.195370
+totalstressref 37242.031490
+pointgroupref C_1
+spacegroupref C_1
+nksibzref 8
+totaltimeref 4.13
diff --git a/tests/integrate/102_PW_CG_GPU_float/threshold b/tests/integrate/102_PW_CG_GPU_float/threshold
@@ -0,0 +1,4 @@
+threshold 1
+force_threshold 1 
+stress_threshold 1
+fatal_threshold 1
diff --git a/tests/integrate/102_PW_DA_davidson_GPU_float/INPUT b/tests/integrate/102_PW_DA_davidson_GPU_float/INPUT
@@ -0,0 +1,35 @@
+INPUT_PARAMETERS
+#Parameters	(General)
+suffix              autotest
+pseudo_dir          ../../PP_ORB
+
+gamma_only          0
+calculation         scf
+symmetry            1
+relax_nmax          1
+out_level           ie
+smearing_method     gaussian
+smearing_sigma      0.02
+
+#Parameters (3.PW)
+ecutwfc             40
+scf_thr             1e-7
+scf_nmax            100
+
+#Parameters (LCAO)
+basis_type          pw
+ks_solver           dav
+device              gpu
+precision           single
+chg_extrap          second-order
+out_dm              0
+pw_diag_thr         0.00001
+
+cal_force           1
+#test_force         1
+cal_stress          1
+#test_stress        1
+
+mixing_type         broyden
+mixing_beta         0.4
+mixing_gg0          1.5
diff --git a/tests/integrate/102_PW_DA_davidson_GPU_float/KPT b/tests/integrate/102_PW_DA_davidson_GPU_float/KPT
@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+2 2 2  0 0 0
diff --git a/tests/integrate/102_PW_DA_davidson_GPU_float/README b/tests/integrate/102_PW_DA_davidson_GPU_float/README
@@ -0,0 +1,9 @@
+This test for:
+*GaAs-deformation
+*PW
+*kpoints 2*2*2
+*sg15 pseudopotential
+*smearing_method gauss
+*ks_solver bpcg
+*mixing_type broyden-kerker
+*mixing_beta 0.4
diff --git a/tests/integrate/102_PW_DA_davidson_GPU_float/STRU b/tests/integrate/102_PW_DA_davidson_GPU_float/STRU
@@ -0,0 +1,23 @@
+ATOMIC_SPECIES
+As 1   As_dojo.upf upf201
+Ga 1   Ga_dojo.upf upf201
+
+LATTICE_CONSTANT
+1  // add lattice constant, 10.58 ang
+
+LATTICE_VECTORS
+5.33 5.33  0.0
+0.0  5.33 5.33
+5.33  0.0  5.33
+ATOMIC_POSITIONS
+Direct //Cartesian or Direct coordinate.
+
+As
+0
+1
+0.300000          0.3300000          0.27000000     0 0 0
+
+Ga              //Element Label
+0
+1              //number of atom
+0.00000          0.00000          0.000000     0 0 0
diff --git a/tests/integrate/102_PW_DA_davidson_GPU_float/result.ref b/tests/integrate/102_PW_DA_davidson_GPU_float/result.ref
@@ -0,0 +1,8 @@
+etotref -4869.7470518365098542
+etotperatomref -2434.8735259183
+totalforceref 5.200640
+totalstressref 37241.467259
+pointgroupref C_1
+spacegroupref C_1
+nksibzref 8
+totaltimeref 4.79
diff --git a/tests/integrate/102_PW_DA_davidson_GPU_float/threshold b/tests/integrate/102_PW_DA_davidson_GPU_float/threshold
@@ -0,0 +1,4 @@
+threshold 1
+force_threshold 1 
+stress_threshold 1
+fatal_threshold 1
diff --git a/tests/integrate/CASES_GPU.txt b/tests/integrate/CASES_GPU.txt
@@ -1,6 +1,9 @@
 102_PW_CG_GPU
+102_PW_CG_GPU_float
 102_PW_DA_davidson_GPU
+102_PW_DA_davidson_GPU_float
 102_PW_BPCG_GPU
+102_PW_BPCG_GPU_float
 107_PW_outWfcPw_GPU
 186_PW_KG_100_GPU
 186_PW_SKG_MALL_GPU

Original file line number	Diff line number	Diff line change
`@@ -24,17 +24,23 @@ namespace ModuleESolver`
`24`	`24`	`ESolver_FP::ESolver_FP()`
`25`	`25`	`{`
`26`	`26`	`std::string fft_device = PARAM.inp.device;`
`27`		`-`
	`27`	`+ std::string fft_precsion;`
	`28`	`+`
`28`	`29`	`// LCAO basis doesn't support GPU acceleration on FFT currently`
`29`	`30`	`if(PARAM.inp.basis_type == "lcao")`
`30`	`31`	`{`
`31`	`32`	`fft_device = "cpu";`
`32`	`33`	`}`
`33`		`-`
`34`		`- pw_rho = new ModulePW::PW_Basis_Big(fft_device, PARAM.inp.precision);`
	`34`	`+ if(PARAM.inp.precision == "single" \|\| PARAM.inp.precision == "mixing")`
	`35`	`+ {`
	`36`	`+ fft_precsion = "mixing";`
	`37`	`+ }else{`
	`38`	`+ fft_precsion = "double";`
	`39`	`+ }`
	`40`	`+ pw_rho = new ModulePW::PW_Basis_Big(fft_device, fft_precsion);`
`35`	`41`	`if (PARAM.globalv.double_grid)`
`36`	`42`	`{`
`37`		`- pw_rhod = new ModulePW::PW_Basis_Big(fft_device, PARAM.inp.precision);`
	`43`	`+ pw_rhod = new ModulePW::PW_Basis_Big(fft_device, fft_precsion);`
`38`	`44`	`}`
`39`	`45`	`else`
`40`	`46`	`{`
-Original file line number
+Diff line change
@@ @@ -0,0 +1,4 @@ @@
 +K_POINTS
 +0
 +Gamma
 +2 2 2  0 0 0