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Feature: LR-TDDFT support reading fxc from file or calculating fxc by a specified charge file #5393

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Feature: LR-TDDFT support reading fxc from file or calculating fxc by a specified charge file #5393

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@maki49 maki49 commented Nov 1, 2024

See the documentation of parameter init_fxc.

@maki49 maki49 force-pushed the init_fxc branch 2 times, most recently from 21a1149 to 8bbbb2f Compare November 1, 2024 20:45
mohanchen
mohanchen reviewed Nov 2, 2024
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@mohanchen mohanchen added the Features Needed The features are indeed needed, and developers should have sophisticated knowledge label Nov 2, 2024
kirk0830
kirk0830 reviewed Nov 5, 2024
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@maki49 maki49 force-pushed the init_fxc branch 2 times, most recently from 32d0022 to db47c6e Compare November 5, 2024 07:41
kirk0830
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@maki49 maki49 force-pushed the init_fxc branch 4 times, most recently from 2e38a44 to dcee5b3 Compare November 5, 2024 12:53
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kirk0830 reviewed Nov 6, 2024
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kirk0830 reviewed Nov 6, 2024
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@maki49 maki49 force-pushed the init_fxc branch 7 times, most recently from 7188343 to 97f2591 Compare November 6, 2024 19:19
mohanchen
mohanchen reviewed Nov 7, 2024
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maki49 and others added 21 commits November 13, 2024 19:57
@maki49
minor fix
c027abb
@maki49
rename files
d4f1986
@maki49
rename init_fxc as init_xc_kernel
85b1db0
@maki49
update grad and lapl
e2f7b63
@maki49
delete useless matrix transformer
e87340b
@maki49
update comments
68429a5
@maki49
rename: lr_init_xc_kernel
8cdd9c5
@maki49
add const before std::set
b4b1cb6
@maki49
rename variables in PotHxcLR
31364df
@maki49
rename gdr as gradrho
504e159
@maki49
rename spinsize as n_component
fb7b93e
@maki49
use something else to replace the for-loop
955d5c6
@pre-commit-ci-lite @maki49
[pre-commit.ci lite] apply automatic fixes
441e2fa
@maki49
flatten the map
1e2ab24
@maki49
use std::any_of
800a024
@maki49
rename new/delete_p2 as new/delete_pointer_dim2
3d2009f
@maki49
a usage of std::inner_product
2743d59
@maki49
rename 2order_nested_ptr
ba5b170
@maki49 @kirk0830
add annotation and minor changes
4633457 
Co-authored-by: kirk0830 <[email protected]>
@maki49
redesign KernelXC: constructor sets all the members
83266da 
fix compile

fix a initialize bug
@maki49
rename and update doc
11ab3d6
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@maki49 @mohanchen @kirk0830