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Initial Implementation of UKS in GauXC #59

Merged
merged 37 commits into from
Aug 15, 2023
Merged

Initial Implementation of UKS in GauXC #59

merged 37 commits into from
Aug 15, 2023

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elambros
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@elambros elambros commented Aug 7, 2023

This implements UKS energies in GauXC for the host. Device implementation is not done, as well as gradients.

@elambros
Added skeleton api for UKS and GKS
0f0ce1e
@elambros
Added Skeleton api for eval_exc_vxc_local_work for UKS/GKS
ee738de
@elambros
Removed the dimension parameters from the Z, X, and Y arguments (redu…
2186c1a 
…ndant)
@elambros
Revised UKS/GKS API naming scheme to overloaded functions, so that al…
f5c0b64 
…l functions have same name
@elambros
Replaced exit(0) with GAUXC_GENERIC_EXCEPTION
ebee0bf
@elambros
added skeleton for eval_uvvar_lda/gga for UKS and GKS
e6d80b6
@elambros
Fixed capitalization for _UKS/GKS -> _uks/gks
0b7c835
@elambros
Added skeleton for eval_zmat uks/gks
4a3cefd
@elambros
Filled in the eval_exc_vxc functions for uks and gks
b58304b
@elambros
Filled in exc_vxc_local_work for UKS for HOST
aa5f029
@elambros
Filled in eval uvvar_lda/gga for uks
d6a4d13
@elambros
Filled in the pipml-> calls to eval_uvvar and eval_zmat for uks
12a3f63
@elambros
Filled in eval_zmat_lda_vxc_uks for HOST
74ede9d
@elambros
Fixed code to get LDA UKS reasonably working
fd0cb34
@elambros
Cleaned up some stuff for GGA UKS. Will work on it some more later
976d427
@elambros
Cleaned up some stuff for GGA (BUGGED in eval_zmat_gga_vxc_uks)
b51b69b
@elambros
Fixed error in how Z matrix was being formed for GGA UKS
ce24eee
@elambros
Tweaked some stuff for GGA UKS. Should be correct but still see error…
2519706 
… at 10^-4 a.u.
@elambros
Fixed the n_pm = 0.5(rho_s +- rho_z) -> 0.5(rho_s +- |rho_z|)
5892863
@elambros
Undid last change, was uneccesary for UKS
068d880
@elambros
LDA works, added in TestGrid for debugging purposes
38a3f01
@elambros
GGA UKS is working. Will need to stress test
768308d
@elambros
Removed extraneous debug print statements
d444497
@elambros
Removed GKS stubs
6ad5f6a
@elambros
Removed remaining gks stubs
cf6e1cc
@elambros
Merge branch 'master' into UKS
56ae950
wavefunction91
wavefunction91 requested changes Aug 7, 2023
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@wavefunction91 wavefunction91 mentioned this pull request Aug 8, 2023
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wavefunction91
wavefunction91 requested changes Aug 8, 2023
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wavefunction91
wavefunction91 requested changes Aug 9, 2023
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Except for the few minor cosmetic suggestions, LGTM.

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@wavefunction91 wavefunction91 changed the title Implementation of UKS in GauXC Initial Implementation of UKS in GauXC Aug 15, 2023
@wavefunction91 wavefunction91 merged commit adf4788 into wavefunction91:master Aug 15, 2023
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@wavefunction91 wavefunction91 wavefunction91 approved these changes

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@elambros @wavefunction91