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Merge release #276

Merged
merged 24 commits into from
Oct 15, 2024
Merged

Merge release #276

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9080ac2
Reenable testShortSighted test (#248)
jeanlucf22 Jun 4, 2024
f13236f
Make new driver to check input (#247)
jeanlucf22 Jun 4, 2024
bad80d1
Add possible periodic dimensions to xyz2in.py (#249)
jeanlucf22 Jun 4, 2024
7aac379
Remove unused/untested option extrapolateH (#250)
jeanlucf22 Jun 4, 2024
bffc514
Exit with failure if density off by more than 2% (#251)
jeanlucf22 Jun 6, 2024
de1be3b
Example driver (#252)
jeanlucf22 Jun 6, 2024
13b8642
loadOrbitalsFromRestartFile -> loadRestartFile (#253)
dreamer2368 Jun 14, 2024
3eaf5a6
Add SG15 PBE potential for N (#258)
jeanlucf22 Jul 20, 2024
bc897c6
Update 2-pyridone example (#259)
jeanlucf22 Jul 22, 2024
3c11121
Adjust verbosity in some functions (#260)
jeanlucf22 Jul 29, 2024
35ba70f
Add new example: pinned H2O (#261)
jeanlucf22 Jul 29, 2024
bde8506
Print out eigenvalues out of MVP solver (#262)
jeanlucf22 Jul 30, 2024
4bbb64e
Add Li2 example with local GTH potential (#263)
jeanlucf22 Jul 31, 2024
0ead573
Fix LBFGS termination when converged (#264)
jeanlucf22 Jul 31, 2024
b7e75a2
Remove unused code to extrapolate rho (#265)
jeanlucf22 Jul 31, 2024
7bcd787
Fix and test EnergyAndForces interface (#266)
jeanlucf22 Aug 1, 2024
e0ad1a9
Add new functionality to compute energy and forces (#267)
jeanlucf22 Aug 8, 2024
8f03cb6
Add functionality to compute energy and forces (#270)
jeanlucf22 Aug 12, 2024
b62a593
Add ONCV for Sulfur + example (#275)
jeanlucf22 Sep 19, 2024
6a8a1d1
Merge branch 'release' into merge_release
siuwuncheung Sep 22, 2024
da33f94
Fix CMakeList
siuwuncheung Sep 22, 2024
f1d42a3
Fix test
siuwuncheung Sep 22, 2024
f0e2d22
Bypass build error
siuwuncheung Sep 23, 2024
a03c891
Fix merge mistake
siuwuncheung Sep 23, 2024
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2 changes: 2 additions & 0 deletions examples/S2/coords.in
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Original file line number Diff line number Diff line change
@@ -0,0 +1,2 @@
S1 1 0. 0. 0.
S2 1 0. 0. 3.61
23 changes: 23 additions & 0 deletions examples/S2/mgmol.cfg
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verbosity=1
xcFunctional=PBE
FDtype=Mehrstellen
[Mesh]
nx=64
ny=64
nz=64
[Domain]
ox=-8.
oy=-8.
oz=-8.
lx=16.
ly=16.
lz=16.
[Potentials]
pseudopotential=pseudo.S_ONCV_PBE_SG15
[Run]
type=QUENCH
[Quench]
max_steps=200
atol=1.e-8
[Orbitals]
initial_width=2.
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