diff --git a/tests/integrate/107_PW_outWfcPw_GPU/INPUT b/tests/integrate/107_PW_outWfcPw_GPU/INPUT new file mode 100644 index 0000000000..2e6a424a7d --- /dev/null +++ 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 new file mode 100644 index 0000000000..f5f7f4ec34 --- /dev/null +++ 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 new file mode 100644 index 0000000000..0041740d12 --- /dev/null +++ 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 new file mode 100644 index 0000000000..34d0b67a53 --- /dev/null +++ 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 new file mode 100644 index 0000000000..75e833385b --- /dev/null +++ b/tests/integrate/107_PW_outWfcPw_GPU/result.ref @@ -0,0 +1,12 @@ +etotref -197.1405644417894 +etotperatomref -98.5702822209 +Max_wfc_1 0.8113 +Max_wfc_2 0.4031 +Max_wfc_3 0.4073 +Max_wfc_4 0.3141 +Max_wfc_5 0.4158 +Max_wfc_6 0.4405 +pointgroupref T_d +spacegroupref O_h +nksibzref 1 +totaltimeref 0.37 diff --git a/tests/integrate/107_PW_outWfcR_GPU/INPUT b/tests/integrate/107_PW_outWfcR_GPU/INPUT new file mode 100644 index 0000000000..653bb7b7c9 --- /dev/null +++ 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 new file mode 100644 index 0000000000..f5f7f4ec34 --- /dev/null +++ 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 new file mode 100644 index 0000000000..0041740d12 --- /dev/null +++ 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 new file mode 100644 index 0000000000..c4bd30f7fd --- /dev/null +++ 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 new file mode 100644 index 0000000000..1880e707f7 --- /dev/null +++ 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