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evaleev
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libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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need to clang-format
#294
evaleev
closed
6 months ago
3
read Gaussian basis set files with `L>=7` AOs correctly
#293
evaleev
closed
6 months ago
0
Gaussian basis set import does not work for `L>=7`
#292
evaleev
closed
6 months ago
0
compiler buildable with `-Wall Werror -std=c++11`
#291
evaleev
closed
6 months ago
0
[ci] hardwire python path in `build_repo`
#290
evaleev
closed
6 months ago
0
fix DIIS initialization
#289
tjira
closed
6 months ago
0
Different contraction coefficients between .gbs and std::cout<<libint2::Shell
#288
FreemanTheMaverick
closed
6 months ago
3
Sigma
#287
loriab
closed
7 months ago
5
minor text fixes
#286
loriab
closed
7 months ago
2
fixup #271
#285
evaleev
closed
7 months ago
0
added clang-format tooling/dox
#284
evaleev
closed
7 months ago
0
Set pybind11 to ValeevGroup/v2.11
#283
asadchev
closed
6 months ago
9
Delete capital filenames
#282
JonathonMisiewicz
closed
7 months ago
0
Automatic Density Fitting basis generator
#281
kshitij-05
closed
4 months ago
4
try to fix CI by avoiding py312, take 2
#280
loriab
closed
7 months ago
1
Fix error in erf/erfc integrals
#279
JonathonMisiewicz
closed
7 months ago
0
Diagonal elements of my molecular hessian are incorrect
#278
FreemanTheMaverick
closed
7 months ago
5
Patch to circumvent #274
#277
JonathonMisiewicz
closed
8 months ago
1
refactor: always use `std::shared_ptr`
#276
e-kwsm
closed
6 months ago
1
build(pybind11): bump minimum version to v2.10.0
#275
e-kwsm
closed
6 months ago
2
python 3.12
#274
loriab
opened
8 months ago
6
1-e σpVσp
#273
evaleev
closed
7 months ago
25
1 body derivatives issue
#272
javierdomcal
opened
9 months ago
1
test solid harmonic ordering runtime switchable
#271
loriab
closed
7 months ago
7
adapt Libint library for Windows
#270
loriab
closed
8 months ago
10
gss/sss (solid harmonic ordering) runtime switchable
#269
loriab
closed
9 months ago
6
update pybind11, confirmed fixes CI Mac
#268
loriab
closed
10 months ago
0
Integrals of BF with several primitives seem to evaluate only one
#267
HalblauterPC
closed
10 months ago
3
What is Shell.contr used for?
#266
FreemanTheMaverick
closed
6 months ago
1
Integrals of Gaussian derivatives/ Integral inner derivatives
#265
HalblauterPC
opened
1 year ago
0
Error when compiling with gcc 'undefined reference to `libint2_static_cleanup'
#264
HalblauterPC
closed
1 year ago
2
Memory leak in simplified fock routine
#263
roman-ellerbrock
closed
7 months ago
2
refactor(IsSafePtr): comply with type_traits
#262
e-kwsm
closed
6 months ago
0
fix ngroupdiis initialization
#261
tjira
closed
1 year ago
0
Build on PPC segfaults
#260
barracuda156
opened
1 year ago
0
cmake harness, 2023 edition
#259
loriab
opened
1 year ago
18
prefer existing Boost::boost target
#258
evaleev
closed
6 months ago
0
Add cc-pvtz-mini.g94
#257
samslattery
closed
1 year ago
1
update python build instructions
#256
ajaypanyala
closed
1 year ago
0
improvements related to `throw`
#255
e-kwsm
closed
1 year ago
0
cmake option to enforce bundled boost
#254
ajaypanyala
closed
1 year ago
0
refactor: remove deprecated `std::unary_function`
#253
e-kwsm
closed
1 year ago
0
test-permute failure (Libint 2.7.2 with GCC-11.3.0)
#252
benczaja
opened
1 year ago
1
fix stg ints for T>1024
#251
evaleev
closed
2 years ago
0
Build Libint2 with angular momentum of 10
#250
JoshRackers
closed
4 months ago
3
Feature/python bindings
#249
asadchev
closed
2 years ago
0
Feature/python bindings
#248
asadchev
closed
2 years ago
2
misc dox fixes
#247
evaleev
closed
2 years ago
0
BasisSet is no longer publicly derived from std::vector<Shell> to avo…
#246
evaleev
closed
2 years ago
0
shell2bf does not work after BasisSet is sorted.
#245
FreemanTheMaverick
closed
2 years ago
3
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