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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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Wiki: using modern CPlusPlus interface, typo
#49
TApplencourt
closed
8 years ago
1
Segmentation Fault on OSX/clang++ for L > 1
#48
wavefunction91
closed
8 years ago
3
added missing header
#47
pchong90
closed
8 years ago
0
Renormalization of Shells is incorrect
#46
wavefunction91
closed
8 years ago
12
Segfault in OneBodyEngine when computing overlap integral
#45
pchong90
closed
8 years ago
4
thread scaling regression in recent hf++
#44
evaleev
closed
3 years ago
6
Nan returned from compute when using cc-pv5z-ri
#43
calewis
closed
8 years ago
2
Hartree-Fock++ convergence issues.
#42
calewis
closed
8 years ago
1
Make Export Failure
#41
wavefunction91
closed
8 years ago
4
derivative 1-body ints broken
#40
evaleev
closed
8 years ago
1
Add a few AC_DEFINEs to configure.in
#39
iotamudelta
closed
9 years ago
1
add cc-pvxz-f12 basis set, tested
#38
pchong90
closed
9 years ago
0
A missing comma in the example
#37
jdwhitfield
closed
9 years ago
0
Hartree-Fock++ converges to wrong energy for larger basis sets
#36
calewis
closed
9 years ago
1
Multiple definitions of OneBodyEngine default_params
#35
wavefunction91
closed
9 years ago
1
Undefined reference to init and cleanup of emultipole(1,2)
#34
wavefunction91
closed
9 years ago
2
Possible fix of #32
#33
wavefunction91
closed
9 years ago
1
Copy operator for OneBodyEngine false assert
#32
wavefunction91
closed
9 years ago
1
Multiple instances of OneBodyEngine member functions
#31
wavefunction91
closed
9 years ago
1
Fix a configure error with gcc 4.9
#30
certik
closed
9 years ago
2
Build fails to configure with gcc 4.9.2
#29
certik
closed
9 years ago
0
libint + Boost 1.57 + intel icc/icpc
#28
wpoely86
closed
8 years ago
1
Libint basis install
#27
calewis
closed
9 years ago
3
Missing Headers
#26
calewis
closed
9 years ago
2
BasisSets should be installed
#25
calewis
closed
9 years ago
1
Libint should provide a default unit shell.
#24
calewis
closed
9 years ago
0
Fixed some missing headers.
#23
calewis
closed
9 years ago
0
Fixing issue that came from adding a type function to OneBodyEngine class.
#22
calewis
closed
9 years ago
0
FMA issue
#21
calewis
closed
9 years ago
3
libint2::OneBodyEngine d function error
#20
ejsundstr-zz
closed
9 years ago
1
Added integral_type function to OneBodyEngine to return the type of inte...
#19
calewis
closed
9 years ago
0
libint2::shell::ncontr() question
#18
calewis
closed
10 years ago
1
duplicate symbols
#17
ejsundstr-zz
closed
10 years ago
0
only in-place build supported by exported lib; configure must warn if run not in-place
#16
evaleev
closed
10 years ago
0
compiler core tests fail
#15
evaleev
closed
8 years ago
1
older compiler fails
#14
evaleev
closed
10 years ago
1
2- and 3-body ints are not supported by C++11 API
#13
evaleev
closed
8 years ago
2
make[3]: *** No rule to make target `/Users/jhammond/Work/LIBINT/github/build-gcc/src/lib/libint/../../../src/bin/libint/build_libint', needed by `tmp/libint/libint2_params.h'. Stop.
#12
jeffhammond
closed
10 years ago
2
autogen.sh should be executable
#11
jeffhammond
closed
10 years ago
0
Complation Error
#10
jdullea
closed
10 years ago
1
1body ints + new C++ API implemented (not everything works)
#9
evaleev
closed
10 years ago
0
Was this the intended change.
#8
calewis
closed
10 years ago
0
need to revive branch for v1, release 1
#7
evaleev
closed
10 years ago
0
make distclean does not work correctly
#6
evaleev
closed
10 years ago
1
Segmentation fault from build_libint
#5
evaleev
closed
9 years ago
0
Problem with 2- and 3-center derivatives
#4
evaleev
closed
10 years ago
1
Data file for pkg-config
#3
ktns
closed
10 years ago
2
make build idiot-proof
#2
jeffhammond
closed
10 years ago
2
Libint Wiki home page is a list of pages
#1
evaleev
closed
11 years ago
0
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