Further screening in multigrid v2 - #697

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Walter-Feng wants to merge 18 commits into

pyscf:masterfrom

Walter-Feng:multi-grid/extreme_screening

Commits on Aug 9, 2025

cache pseudo potential to avoid redundant timing in gradient
Walter-Feng
committed
12b9354

Commits on Oct 26, 2025

add aggressive screening of gaussian pairs around the boundaries
Walter-Feng
committed
e3b9bf8

Commits on Oct 28, 2025

add timer for individual kernel call
Walter-Feng
committed
386cdf0

Commits on Oct 29, 2025

add detailed timing
Walter-Feng
committed
c345a26

Commits on Nov 24, 2025

improve primitive <-> contracted basis conversion and ig, gi-> g contraction
Walter-Feng
committed
b975694
clean timing printers
Walter-Feng
committed
38189ec

Commits on Nov 25, 2025

Merge branch 'pbc/cache_pp' into multi-grid/extreme_screening
Walter-Feng
committed
891d5d4

Commits on Dec 4, 2025

Merge branch 'master' into multi-grid/extreme_screening
Walter-Feng
committed
0d4096d
remove old caching
Walter-Feng
committed
de2b63b

Commits on Feb 12, 2026

Merge branch 'master' into multi-grid/extreme_screening
Walter-Feng
committed
c215fad
add changes of pseudo-potential
Walter-Feng
committed
37d0d06

Commits on Mar 18, 2026

adjust for k-point calculation
Walter-Feng
committed
ff0c632
Merge branch 'master' into multi-grid/extreme_screening
Walter-Feng
committed
05264ee
revert formatting
Walter-Feng
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e507aa5
further revert formatting
Walter-Feng
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d568ac4
final? revert of formatting changes
Walter-Feng
committed
7896cb8

Commits on Mar 19, 2026

fix bug from merge
Walter-Feng
committed
b74463f
comment out tailoring to check numerical stability
Walter-Feng
committed
97c4fb2