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Orbital projection tests #285

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Orbital projection tests #285

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jeanlucf22 and others added 27 commits June 3, 2024 22:33
@jeanlucf22
Reenable testShortSighted test (#248)
9080ac2
@jeanlucf22
Make new driver to check input (#247)
f13236f 
* clean up/reorganize main.cc
* use shared_ptr in class MGmol
@jeanlucf22
Add possible periodic dimensions to xyz2in.py (#249)
bad80d1 
* Add possible periodic dimensions to xyz2in.py
@jeanlucf22
Remove unused/untested option extrapolateH (#250)
7aac379
@jeanlucf22
Exit with failure if density off by more than 2% (#251)
bffc514 
* Exit with failure if density off by more than 2%
* adapt SiH4 test to catch that
* fix bug in DFTsolver that was leading to wrong density
@jeanlucf22
Example driver (#252)
de1be3b 
* add example driver, showing use of MGmol as a force/energy computational engine

* clean up related functions in class Ions
@dreamer2368
loadOrbitalsFromRestartFile -> loadRestartFile (#253)
13b8642
@jeanlucf22
Add SG15 PBE potential for N (#258)
3eaf5a6
@jeanlucf22
Update 2-pyridone example (#259)
bc897c6
@jeanlucf22
Adjust verbosity in some functions (#260)
3c11121
@jeanlucf22
Add new example: pinned H2O (#261)
35ba70f
@jeanlucf22
Print out eigenvalues out of MVP solver (#262)
bde8506 
Previously, the wrong eigenvalues (0) were printed out because eigenvalues outside solver were not up-to-date.
@jeanlucf22
Add Li2 example with local GTH potential (#263)
4bbb64e
@jeanlucf22
Fix LBFGS termination when converged (#264)
0ead573
@jeanlucf22
Remove unused code to extrapolate rho (#265)
b7e75a2
@jeanlucf22
Fix and test EnergyAndForces interface (#266)
7bcd787 
* Atomic potentials were not updated when atomic positions were changed
* Added test to make sure energies and forces are the same after positions
  move by one mesh spacing
@jeanlucf22
Add new functionality to compute energy and forces (#267)
e0ad1a9 
* use specified initial conditions for wavefunctions
@jeanlucf22
Add functionality to compute energy and forces (#270)
8f03cb6 
* use specified wavefunctions as solution, with unknown DM
@jeanlucf22
Add ONCV for Sulfur + example (#275)
b62a593
@siuwuncheung
Merge branch 'release' into merge_release
6a8a1d1
@siuwuncheung
Fix CMakeList
da33f94
@siuwuncheung
Fix test
f1d42a3
@siuwuncheung
Bypass build error
f0e2d22
@siuwuncheung
Fix merge mistake
a03c891
@siuwuncheung
Add verification of orbital projection
a747833
@siuwuncheung
Make user defined options
23db1ee
@siuwuncheung
Add scripts
a27efba
@siuwuncheung siuwuncheung marked this pull request as draft October 16, 2024 04:11
@siuwuncheung siuwuncheung self-assigned this Oct 16, 2024
@siuwuncheung siuwuncheung changed the base branch from release to ROMFPMD October 16, 2024 04:12
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3 participants
@siuwuncheung @jeanlucf22 @dreamer2368