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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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Fast algorithms for the Boys function
#244
susilehtola
opened
2 years ago
0
fix Taylor-based boys engine
#243
evaleev
closed
2 years ago
2
Problems with `Operator::erf_nuclear`/`Operator::erfc_nuclear`
#242
maxscheurer
closed
7 months ago
11
Accuracy of FmEval_Taylor
#241
bingao
closed
2 years ago
7
status of g12dkh integrals
#240
loriab
opened
2 years ago
0
status of compiled c++11 interface
#239
loriab
opened
2 years ago
1
Is there any way to get the principal quantum number of a shell?
#238
FreemanTheMaverick
closed
6 months ago
1
data symbols in Windows shared library
#237
loriab
opened
2 years ago
0
status of ONEBODY_PROPERTY_DERIVS
#236
loriab
opened
2 years ago
1
libint2 compiler broken on windows
#235
loriab
opened
2 years ago
0
PEP8 fixes
#234
e-kwsm
closed
1 year ago
0
new cmake harness, round 3
#233
loriab
opened
2 years ago
11
new primitive screening methods
#232
evaleev
closed
2 years ago
0
Add SONAME/SOVERSION to generated library
#231
mbanck
closed
6 months ago
8
CMake unconditionally installs libint2.pc into lib/pkgconfig
#230
mbanck
closed
7 months ago
6
CMake-built shared library is missing SONAME / library versioning
#229
mbanck
closed
6 months ago
2
Complementary Yukawa kernel
#228
susilehtola
opened
2 years ago
0
Building libint2 on ThunderX2 Arm64
#227
xiki-tempula
opened
2 years ago
0
Wrong compiler for fotran_example.F90
#226
SpinTensor
opened
2 years ago
2
pkgconfig: libint2.7 lacks version information
#225
JensWehner
closed
7 months ago
1
fix handling of shellpair data precision in Engine::compute2
#224
evaleev
closed
2 years ago
0
Remove redundant `const` specifier
#223
e-kwsm
closed
2 years ago
0
`make install` fails due to missing `FindLibint2.cmake`
#222
e-kwsm
closed
2 years ago
0
C++ify `typedef struct {} X` where needed
#221
evaleev
closed
2 years ago
0
libint2::make_point_charges makes charges correctly
#220
evaleev
closed
2 years ago
0
uniform Cartesian normalization for 2-body ints erroneously used permuted (not original) shell seq
#219
evaleev
closed
2 years ago
0
support new and old BSE formats
#218
evaleev
closed
2 years ago
0
eri test return nonzero error code if failures detected
#217
evaleev
closed
2 years ago
0
Libint2 gives some two-electron integrals that are permutation-symmetry-inconsistent?
#216
bangconghuynh
closed
2 years ago
2
Problems with compilation and preprocessing
#215
spriti523
opened
2 years ago
2
Problems with the coefficients of two-electron integrals in Fock matrix
#214
FreemanTheMaverick
closed
2 years ago
2
C++ compiler cannot create executables
#213
FreemanTheMaverick
closed
2 years ago
3
Evaleev/update/GitHub actions
#212
evaleev
closed
3 years ago
0
Evaleev/feature/GitHub actions
#211
evaleev
closed
3 years ago
0
Do not compare bool with true/false
#210
e-kwsm
closed
3 years ago
1
Incorrect cmake libint >=2.6.0 library build instructions
#209
zachcran
closed
2 years ago
1
intel compiler and coulomb integrals c++17
#208
JensWehner
closed
2 years ago
5
Alias CMake Targets for In-Source Builds
#207
wavefunction91
closed
3 years ago
0
Basis set format is not Gaussian'94
#206
susilehtola
closed
2 years ago
1
new cmake harness
#205
evaleev
opened
3 years ago
14
make distclean blows away include/libint2, resulting in build failures
#204
mbanck
opened
3 years ago
2
Run code generation in parallel
#203
mbanck
opened
3 years ago
0
need to upgrade catch2 to work on macOS/ARM
#202
evaleev
closed
3 years ago
0
CMake for 2.6.0
#201
PerformanceJones
closed
2 years ago
8
Support for computing arbitrary order derivatives of 2-body integrals with Engine
#200
adabbott
closed
2 years ago
6
Buffer size of Engine Operator::nuclear derivatives appears to be too large
#199
adabbott
closed
2 years ago
0
Libint2 Engine gives incorrect two-electron integral derivatives
#198
adabbott
closed
3 years ago
2
Consider adding libint2 to zenodo for ease of citation
#197
alejandrogallo
closed
2 years ago
1
test suite failures on i686/armhf
#196
mbanck
opened
3 years ago
7
eri/test finishs with exit-status 0 even on failure
#195
mbanck
closed
2 years ago
0
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