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Merged
jeanlucf22 merged 1 commit into from
Feb 19, 2025
Merged

Speed-up recently added tests #309

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18 changes: 9 additions & 9 deletions tests/DMandEnergyAndForces/mgmol.cfg
View file
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Original file line number Diff line number Diff line change
Expand Up @@ -2,16 +2,16 @@ verbosity=2
xcFunctional=LDA
FDtype=4th
[Mesh]
nx=64
ny=64
nz=64
nx=48
ny=48
nz=48
[Domain]
ox=-6.
oy=-6.
oz=-6.
lx=12.
ly=12.
lz=12.
ox=-4.5
oy=-4.5
oz=-4.5
lx=9.
ly=9.
lz=9.
[Potentials]
pseudopotential=pseudo.N_ONCVPSP_LDA
[Run]
Expand Down
18 changes: 9 additions & 9 deletions tests/EnergyAndForces/mgmol.cfg
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,16 +2,16 @@ verbosity=1
xcFunctional=LDA
FDtype=Mehrstellen
[Mesh]
nx=64
ny=64
nz=64
nx=48
ny=48
nz=48
[Domain]
ox=-6.
oy=-6.
oz=-6.
lx=12.
ly=12.
lz=12.
ox=-4.5
oy=-4.5
oz=-4.5
lx=9.
ly=9.
lz=9.
[Potentials]
pseudopotential=pseudo.N_ONCVPSP_LDA
[Run]
Expand Down
8 changes: 4 additions & 4 deletions tests/RestartEnergyAndForces/h2o.xyz
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
3
https://pubchem.ncbi.nlm.nih.gov/compound/Water
O 2.5369 -0.1550 0.0
H 3.0739 0.1550 0.0
H 2.0000 0.1550 0.0

O 0.00 0.00 0.00
H -0.76 0.59 0.00
H 0.76 0.59 0.00

18 changes: 9 additions & 9 deletions tests/RestartEnergyAndForces/mgmol.cfg
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,16 +2,16 @@ verbosity=2
xcFunctional=PBE
FDtype=4th
[Mesh]
nx=64
ny=64
nz=64
nx=48
ny=48
nz=48
[Domain]
ox=-3.4
oy=-6.4
oz=-6.4
lx=12.8
ly=12.8
lz=12.8
ox=-4.5
oy=-4.5
oz=-4.5
lx=9.
ly=9.
lz=9.
[Potentials]
pseudopotential=pseudo.O_ONCV_PBE_SG15
pseudopotential=pseudo.H_ONCV_PBE_SG15
Expand Down
18 changes: 9 additions & 9 deletions tests/RestartEnergyAndForces/restart.cfg
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -2,16 +2,16 @@ verbosity=2
xcFunctional=PBE
FDtype=4th
[Mesh]
nx=64
ny=64
nz=64
nx=48
ny=48
nz=48
[Domain]
ox=-3.4
oy=-6.4
oz=-6.4
lx=12.8
ly=12.8
lz=12.8
ox=-4.5
oy=-4.5
oz=-4.5
lx=9.
ly=9.
lz=9.
[Potentials]
pseudopotential=pseudo.O_ONCV_PBE_SG15
pseudopotential=pseudo.H_ONCV_PBE_SG15
Expand Down