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new gint module (This is a big PR that replaces old integral codes) #6296

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@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes GPU & DCU & HPC GPU and DCU and HPC related any issues Performance Issues related to fail running ABACUS The Absolute Zero Reduce the "entropy" of the code to 0 DFT+U Issues related to DFT plus U function Useful Information Useful information for others to learn/study labels Jun 21, 2025
@mohanchen mohanchen changed the title new gint module new gint module (This is a big PR that replaces old integral codes) Jun 21, 2025
dzzz2001 added 23 commits June 24, 2025 16:54
@dzzz2001
renew gint interface in rdmft related code
94b522c
@dzzz2001
renew gint interface in get_pchg_lcao.cpp
cf73ad5
@dzzz2001
fully support new gint module
389c774
@dzzz2001
reduce header dependency
0d3b292
@dzzz2001
remove redundant ";"
f8f6e31
@dzzz2001
fix cmakelist
86b63b8
@dzzz2001
add checkcudalasterror
34b9564
@dzzz2001
small modification
d86c0e3
@dzzz2001
add some timer
c0bc2a6
@dzzz2001
Revert "change gemm function"
ee8a933 
This reverts commit ab61eb4.
@dzzz2001
fix a bug
cabc7a0
@dzzz2001
fix bugs
28b1dad
@dzzz2001
delete unused declaration
4fecbe9
@dzzz2001
make new gint module the default compilation option
e25e601
@dzzz2001
add more specific debug info
abed081
@dzzz2001
fix bug of gint_env_k.cpp
2c172e5
@dzzz2001
fix a bug about mixing_dmr
435046f
@dzzz2001
small modification
661ede2
@dzzz2001
fix bug of mixing_dmr
6992cb0
@dzzz2001
modify comment
9f0cd28
@dzzz2001
replace pointer with std::vector in Numerical_Orbital
f186829
@dzzz2001
change copy assignment function in intarray
52dff74
@dzzz2001
fix error in module_lr
f723858
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DFT+U Issues related to DFT plus U function Features Needed The features are indeed needed, and developers should have sophisticated knowledge GPU & DCU & HPC GPU and DCU and HPC related any issues Performance Issues related to fail running ABACUS Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0 Useful Information Useful information for others to learn/study
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@dzzz2001 @mohanchen