GDF stress tensor integrals and help functions - #896

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sunqm wants to merge 19 commits into

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bytedance:gdf-stress-tensor

Commits on Sep 3, 2026

Add 2c2e strain derivatives CUDA kernel
sunqm
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53a3330
Add the ft_ao gradients and strain derivatives combined kernel
sunqm
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4207f32

Commits on Sep 4, 2026

Add functions for Gamma point RHF strain derivatives
sunqm
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656cf0a
Add gamma point UHF
sunqm
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4a68897
Add KRHF KUHF strain derivatives helper functions
sunqm
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46886cb
bugfix
sunqm
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0ead305
Merge gradients and strain derivative tests
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a471208
Update tests
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15e4e52
Handle exxdiv=ewald corrections
sunqm
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963a52c

Commits on Sep 5, 2026

Fix exxdiv=ewald prefactors
sunqm
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941fcc7
apply time-reversal symmetry
sunqm
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1a06601
cleanup
sunqm
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c51d4cc

Commits on Sep 9, 2026

missing file
sunqm
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4dd9dce

Commits on Sep 10, 2026

Fix cderi initialization for RSH functionals
sunqm
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3f322ec
Bugfixes for RKS and UKS stress
sunqm
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b5abc5e
Fix tests
sunqm
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df8211c
fix tests
sunqm
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2ccec79
Fix a syncthreads bug
sunqm
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10f47f5
typo
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516505f