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5d1fc9b
multicollinear LDA & GGA (implemented by Xiaoyu Zhang)
jinzx10 Nov 12, 2024
ff0893e
Merge branch 'develop' into mclda
jinzx10 Nov 12, 2024
7162530
add missed files
jinzx10 Nov 12, 2024
ea9b954
fix compilation error
jinzx10 Nov 12, 2024
3a8676d
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Nov 12, 2024
0482d45
fix UT compilation with NCLibxc
jinzx10 Nov 12, 2024
5c1f914
gga fixed
jinzx10 Nov 13, 2024
e695f8a
Merge branch 'develop' into mclda
jinzx10 Nov 13, 2024
420e4d5
fix nan error
jinzx10 Nov 19, 2024
593867c
Merge branch 'develop' into mc
jinzx10 Nov 20, 2024
308d474
update annotations
jinzx10 Nov 20, 2024
fc58546
Merge branch 'mc' of github.com:YuleZhang936/abacus-develop into mc
jinzx10 Nov 20, 2024
13b70b2
fix bug
jinzx10 Nov 27, 2024
9346d00
Merge branch 'develop' into mc
jinzx10 Nov 29, 2024
1a66c24
ABACUS with MC
AsTonyshment Feb 16, 2025
01e6f82
update nclibxc and add input parameters
YuleZhang936 Feb 16, 2025
f234bcc
namespace NCXC is added
YuleZhang936 Feb 17, 2025
acfa81c
quit program is modified to fit requirements
YuleZhang936 Feb 17, 2025
2cf59c5
bug in fibonaccigrid.cpp is fixed
YuleZhang936 Feb 17, 2025
7ceef8c
change CMakeLists.txt into c++ 17 standard
YuleZhang936 Feb 18, 2025
88953b8
torque definition is changed to -m \times B
YuleZhang936 Feb 22, 2025
c3332c0
torque calculation can be chosen by bool xc_torque
YuleZhang936 Feb 22, 2025
d6c858b
bug of torque is fixed
YuleZhang936 Feb 23, 2025
caef051
bug fixed
YuleZhang936 Feb 23, 2025
b781fe0
torque parallization is fixed
YuleZhang936 Feb 23, 2025
4c023e7
mpi for torque
YuleZhang936 Feb 24, 2025
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6 changes: 6 additions & 0 deletions source/module_hamilt_general/module_xc/CMakeLists.txt
Original file line number Diff line number Diff line change
Expand Up @@ -17,6 +17,12 @@ add_library(
xc_functional_libxc_wrapper_xc.cpp
xc_functional_libxc_wrapper_gcxc.cpp
xc_functional_libxc_wrapper_tauxc.cpp
NCLibxc/NCLibxc.cpp
NCLibxc/NCLibxc.h
NCLibxc/interface_to_libxc.cpp
NCLibxc/interface_to_libxc.h
NCLibxc/LebedevGrid.cpp
xc_functional_NCLibxc_gga.cpp
)

if(ENABLE_COVERAGE)
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