Skip to content

Tests: Add GPU tests for outWfcPW & outWfcR #5988

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Closed
wants to merge 2 commits into from
Closed

Tests: Add GPU tests for outWfcPW & outWfcR #5988

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
167f691
Add GPU tests for outWfcPW & outWfcR
Cstandardlib Mar 10, 2025
662f42f
Update jd
Cstandardlib Mar 10, 2025
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
22 changes: 22 additions & 0 deletions tests/integrate/107_PW_outWfcPw_GPU/INPUT
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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
4 changes: 4 additions & 0 deletions tests/integrate/107_PW_outWfcPw_GPU/KPT
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,4 @@
K_POINTS
0
Gamma
2 2 2 0 0 0
19 changes: 19 additions & 0 deletions tests/integrate/107_PW_outWfcPw_GPU/STRU
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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
1 change: 1 addition & 0 deletions tests/integrate/107_PW_outWfcPw_GPU/jd
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1 @@
GPU version / test the output of wfc_pw, and verify the maximum absolute coefficient
12 changes: 12 additions & 0 deletions tests/integrate/107_PW_outWfcPw_GPU/result.ref
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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
22 changes: 22 additions & 0 deletions tests/integrate/107_PW_outWfcR_GPU/INPUT
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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
4 changes: 4 additions & 0 deletions tests/integrate/107_PW_outWfcR_GPU/KPT
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,4 @@
K_POINTS
0
Gamma
2 2 2 0 0 0
19 changes: 19 additions & 0 deletions tests/integrate/107_PW_outWfcR_GPU/STRU
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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
1 change: 1 addition & 0 deletions tests/integrate/107_PW_outWfcR_GPU/jd
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1 @@
GPU version / test the output of wfc_r, and compare the variance
12 changes: 12 additions & 0 deletions tests/integrate/107_PW_outWfcR_GPU/result.ref
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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
Loading