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Add GPU MGGA XC Integrator #111

Merged
merged 32 commits into from
Apr 24, 2024
Merged

Add GPU MGGA XC Integrator #111

merged 32 commits into from
Apr 24, 2024

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wavefunction91
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@wavefunction91 wavefunction91 commented Mar 29, 2024 •
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Closes #110
Depends on wavefunction91/ExchCXX#37

David Williams-Young added 19 commits March 29, 2024 12:05
Added stubs for device MGGA
2fb7d26
First pass at GPU MGGA memory allocation
0628529
Add initial GPU MGGA UVVARS (untested)
ef536b0
Add intial GPU MGGA ExchCXX wrapper (untested)
0d613a5
Allow for Libxc manual spec in standalone driver
9ebf214
Able to run through MGGA GPU path for EXC, incorrect results for Cyto…
9a8fd3a 
…sine/SCAN test case
Fixed misc typo bugs, corrected order in ExchCXX MGGA API, GPU MGGA E…
0bce3cd 
…XC works for Cytosine test case
GPU MGGA code runs thorugh ZMAT/MMAT and VXC_INC, but is incorrect fo…
a40cbce 
…r Cytosine/SCAN
Merge branch 'master' into issue_110/gpu_mgga_xc
f9768e5
Merge branch 'master' into issue_110/gpu_mgga_xc
b0da85a
Fixed typo in CPU tau allocation
2713416
Additional typos in tau allocation, fixes GPU GGA code path
2678f41
Bump ExchCXX with MGGA libxc GPU fix, TAU-based MGGA GPU RKS EXC/VXC …
5afdd79 
…works
Propagate MGGA M-Mat requirment to inc_vxc - added stubs for MAGMA / …
ee06042 
…CUTLASS
Use new ExchCXX::need_laplacian to toggle lapl calculation in MGGA CP…
a79164e 
…U integrator
Added stub implementations for MGGA-LAPL XC bits (untested)
4192bab
Add GPU bfn laplacian implementation, density lapl is incorrect
2fcb07c
Fix GPU RKS MGGA LAPL eval, GPU RKS MGGA-LAPL EXC is correct for cyto…
a6d1d58 
…sine test case
Misc MGGA-LAPL bugs, GPU RKS MGGA-LAPL + MGGA-TAU EXC/VXC work for cy…
9826d69 
…tosine test case
@wavefunction91 wavefunction91 mentioned this pull request Apr 2, 2024
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@wavefunction91 wavefunction91 changed the title [WIP] Add GPU MGGA XC Integrator Add GPU MGGA XC Integrator Apr 2, 2024
@wavefunction91 wavefunction91 marked this pull request as ready for review April 2, 2024 20:52
@wavefunction91 wavefunction91 merged commit c62e17d into master Apr 24, 2024
@wavefunction91 wavefunction91 deleted the issue_110/gpu_mgga_xc branch April 24, 2024 20:07
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Add GPU MGGA XC Integrator
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