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‎tests/integrate/102_PW_BPCG_GPU_float/README‎

Lines changed: 22 additions & 9 deletions
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@@ -1,9 +1,22 @@
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This test for:
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*GaAs-deformation
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*PW
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*kpoints 2*2*2
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*sg15 pseudopotential
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*smearing_method gauss
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*ks_solver bpcg
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*mixing_type broyden-kerker
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*mixing_beta 0.4
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# ------------------------------
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# System and Calculation Parameters
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# ------------------------------
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system = GaAs-deformation # Target material
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basis_type = PW # Plane-Wave basis
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pseudopotential = sg15 # SG15 pseudopotential library
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kpoint_grid = 2 2 2 # K-point sampling
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# ------------------------------
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# Electronic State Solver Settings
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# ------------------------------
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smearing_method = gauss # Gaussian smearing
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ks_solver = bpcg # Block Preconditioned Conjugate Gradient
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mixing_type = broyden-kerker # Charge mixing method
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mixing_beta = 0.4 # Mixing parameter
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# ------------------------------
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# GPU/Precision Configuration
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# ------------------------------
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use_gpu = true # Enable GPU acceleration
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precision = float # Single-precision mode (mandatory for GPU)
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gpu_vendor = nvidia # Options: nvidia (CUDA) / amd (ROCm)

‎tests/integrate/102_PW_BPCG_float/README‎

Lines changed: 22 additions & 10 deletions
Original file line numberDiff line numberDiff line change
@@ -1,10 +1,22 @@
1-
This test for:
2-
*GaAs-deformation
3-
*PW
4-
*kpoints 2*2*2
5-
*sg15 pseudopotential
6-
*smearing_method gauss
7-
*ks_solver bpcg
8-
*mixing_type broyden-kerker
9-
*mixing_beta 0.4
10-
*precison float
1+
# ------------------------------
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# System and Calculation Parameters
3+
# ------------------------------
4+
system = GaAs-deformation # Target material
5+
basis_type = PW # Plane-Wave basis
6+
pseudopotential = sg15 # SG15 pseudopotential library
7+
kpoint_grid = 2 2 2 # K-point sampling
8+
9+
# ------------------------------
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# Electronic State Solver Settings
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# ------------------------------
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smearing_method = gauss # Gaussian smearing
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ks_solver = bpcg # Block Preconditioned Conjugate Gradient (GPU-optimized)
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mixing_type = broyden-kerker # Charge mixing method
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mixing_beta = 0.4 # Mixing parameter
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# ------------------------------
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# GPU/Precision Configuration
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# ------------------------------
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use_gpu = flase # Enable GPU acceleration
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precision = double # Single-precision mode (mandatory for GPU)
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gpu_vendor = nvidia # Options: nvidia (CUDA) / amd (ROCm)

‎tests/integrate/102_PW_CG_GPU_float/README‎

Lines changed: 22 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -1,9 +1,22 @@
1-
This test for:
2-
*GaAs-deformation
3-
*PW
4-
*kpoints 2*2*2
5-
*sg15 pseudopotential
6-
*smearing_method gauss
7-
*ks_solver bpcg
8-
*mixing_type broyden-kerker
9-
*mixing_beta 0.4
1+
# ------------------------------
2+
# System and Calculation Parameters
3+
# ------------------------------
4+
system = GaAs-deformation # Target material
5+
basis_type = PW # Plane-Wave basis
6+
pseudopotential = sg15 # SG15 pseudopotential library
7+
kpoint_grid = 2 2 2 # K-point sampling
8+
9+
# ------------------------------
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# Electronic State Solver Settings
11+
# ------------------------------
12+
smearing_method = gauss # Gaussian smearing
13+
ks_solver = cg # Conjugate Gradient
14+
mixing_type = broyden-kerker # Charge mixing method
15+
mixing_beta = 0.4 # Mixing parameter
16+
17+
# ------------------------------
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# GPU/Precision Configuration
19+
# ------------------------------
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use_gpu = flase # Enable GPU acceleration
21+
precision = float # Single-precision mode (mandatory for GPU)
22+
gpu_vendor = nvidia # Options: nvidia (CUDA) / amd (ROCm)

‎tests/integrate/102_PW_CG_float/README‎

Lines changed: 22 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,22 @@
1-
This test for:
2-
*Si-diamond
3-
*just gamma point
4-
*old upf pseudopotential
5-
*smearing_method default
6-
*ks_solver cg
7-
*precison float
1+
# ------------------------------
2+
# System and Calculation Parameters
3+
# ------------------------------
4+
system = GaAs-deformation # Target material
5+
basis_type = PW # Plane-Wave basis
6+
pseudopotential = sg15 # SG15 pseudopotential library
7+
kpoint_grid = 2 2 2 # K-point sampling
8+
9+
# ------------------------------
10+
# Electronic State Solver Settings
11+
# ------------------------------
12+
smearing_method = gauss # Gaussian smearing
13+
ks_solver = cg # Conjugate Gradient
14+
mixing_type = broyden-kerker # Charge mixing method
15+
mixing_beta = 0.4 # Mixing parameter
16+
17+
# ------------------------------
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# GPU/Precision Configuration
19+
# ------------------------------
20+
use_gpu = true # Enable GPU acceleration
21+
precision = float # Single-precision mode (mandatory for GPU)
22+
gpu_vendor = nvidia # Options: nvidia (CUDA) / amd (ROCm)

‎tests/integrate/102_PW_DA_davidson_GPU_float/README‎

Lines changed: 22 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -1,9 +1,22 @@
1-
This test for:
2-
*GaAs-deformation
3-
*PW
4-
*kpoints 2*2*2
5-
*sg15 pseudopotential
6-
*smearing_method gauss
7-
*ks_solver bpcg
8-
*mixing_type broyden-kerker
9-
*mixing_beta 0.4
1+
# ------------------------------
2+
# System and Calculation Parameters
3+
# ------------------------------
4+
system = GaAs-deformation # Target material
5+
basis_type = PW # Plane-Wave basis
6+
pseudopotential = sg15 # SG15 pseudopotential library
7+
kpoint_grid = 2 2 2 # K-point sampling
8+
9+
# ------------------------------
10+
# Electronic State Solver Settings
11+
# ------------------------------
12+
smearing_method = gauss # Gaussian smearing
13+
ks_solver = davsion # Davidson iterative method
14+
mixing_type = broyden-kerker # Charge mixing method
15+
mixing_beta = 0.4 # Mixing parameter
16+
17+
# ------------------------------
18+
# GPU/Precision Configuration
19+
# ------------------------------
20+
use_gpu = true # Enable GPU acceleration
21+
precision = float # Single-precision mode (mandatory for GPU)
22+
gpu_vendor = nvidia # Options: nvidia (CUDA) / amd (ROCm)

‎tests/integrate/102_PW_DA_davidson_float/README‎

Lines changed: 22 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -1,8 +1,22 @@
1-
This test for:
2-
*Si-diamond
3-
*just gamma point
4-
*old upf pseudopotential
5-
*smearing_method default
6-
*ks_solver dav
7-
*precison float
8-
!!!!!!!WRONG!!!!!!!
1+
# ------------------------------
2+
# System and Calculation Parameters
3+
# ------------------------------
4+
system = GaAs-deformation # Target material
5+
basis_type = PW # Plane-Wave basis
6+
pseudopotential = sg15 # SG15 pseudopotential library
7+
kpoint_grid = 2 2 2 # K-point sampling
8+
9+
# ------------------------------
10+
# Electronic State Solver Settings
11+
# ------------------------------
12+
smearing_method = gauss # Gaussian smearing
13+
ks_solver = davsion # Davidson Iterative Method
14+
mixing_type = broyden-kerker # Charge mixing method
15+
mixing_beta = 0.4 # Mixing parameter
16+
17+
# ------------------------------
18+
# GPU/Precision Configuration
19+
# ------------------------------
20+
use_gpu = flase # Enable GPU acceleration
21+
precision = float # Single-precision mode (mandatory for GPU)
22+
gpu_vendor = nvidia # Options: nvidia (CUDA) / amd (ROCm)

‎tests/integrate/102_PW_DS_davsubspace_float/README‎

Lines changed: 22 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -1,8 +1,22 @@
1-
This test for:
2-
*Si-diamond
3-
*just gamma point
4-
*old upf pseudopotential
5-
*smearing_method default
6-
*ks_solver dav_subspace
7-
*precison float
8-
!!!!!!!WRONG!!!!!!!
1+
# ------------------------------
2+
# System and Calculation Parameters
3+
# ------------------------------
4+
system = GaAs-deformation # Target material
5+
basis_type = PW # Plane-Wave basis
6+
pseudopotential = sg15 # SG15 pseudopotential library
7+
kpoint_grid = 2 2 2 # K-point sampling
8+
9+
# ------------------------------
10+
# Electronic State Solver Settings
11+
# ------------------------------
12+
smearing_method = gauss # Gaussian smearing
13+
ks_solver = davsion_subspace # Davidson subspace iterative method
14+
mixing_type = broyden-kerker # Charge mixing method
15+
mixing_beta = 0.4 # Mixing parameter
16+
17+
# ------------------------------
18+
# GPU/Precision Configuration
19+
# ------------------------------
20+
use_gpu = flase # Enable GPU acceleration
21+
precision = float # Single-precision mode (mandatory for GPU)
22+
gpu_vendor = nvidia # Options: nvidia (CUDA) / amd (ROCm)

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