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GQCG
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GQCP
The Ghent Quantum Chemistry Package for electronic structure calculations
https://gqcg.github.io/GQCP/
GNU Lesser General Public License v3.0
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How to print CoulombRepulsionOperator() for UHF
#1075
Physfock
opened
2 months ago
0
Fock matrix for large basis sets
#1074
Physfock
opened
2 months ago
0
Coulomb repulsion integral differs from PySCF
#1073
Physfock
closed
2 months ago
1
Error with large basis sets
#1072
Physfock
opened
2 months ago
0
cc-pvtz
#1071
Physfock
closed
2 months ago
1
Linux installation without DOCKER
#1070
Physfock
closed
2 months ago
3
Complex S2 expectation values
#1069
xdvriend
closed
7 months ago
0
Double check complex transition 2DM
#1068
xdvriend
opened
9 months ago
0
Binding fixes
#1067
xdvriend
closed
10 months ago
0
Binding dipole operator in London RSpinOrbitalBasis
#1066
xdvriend
closed
10 months ago
0
Add SpinZeemanOperator python binding
#1065
emielvb
closed
11 months ago
0
Start GQCP docker from GQCP-develop image as a test.
#1064
dariavh
opened
1 year ago
0
Upgrade ubuntu in Docker image.
#1063
dariavh
closed
1 year ago
0
implement GNOCI 2DM
#1062
xdvriend
closed
1 year ago
0
Bugfix: UHF internal instability code.
#1061
xdvriend
closed
1 year ago
0
Start Docker from GQCP-dev image.
#1060
dariavh
closed
1 year ago
0
Add scaling factor to stability rotation matrix construction
#1059
xdvriend
closed
1 year ago
0
Open 2DM binding for linear expansion
#1058
xdvriend
closed
1 year ago
0
S Squared operators
#1057
xdvriend
closed
1 year ago
0
add dispatch trigger to docker deploy and add temp dispatch trigger test
#1056
xdvriend
closed
1 year ago
0
fix pybind include
#1055
xdvriend
closed
1 year ago
0
refactor Hubbard hopping matrix and hamiltonian
#1054
xdvriend
closed
1 year ago
1
Add functionality to construct DiscreteDomainPartition.
#1053
dariavh
closed
1 year ago
0
Bugfix: build `Domain` and `Partition`-related bindings.
#1052
dariavh
closed
1 year ago
0
Refactor OrbitalRDM calculation according to DomainPartition.
#1051
dariavh
closed
1 year ago
0
Bugfix/docker
#1050
dariavh
closed
1 year ago
0
Expand `Domain` functionality
#1049
dariavh
closed
1 year ago
0
Implement partitions over Domains.
#1048
dariavh
closed
1 year ago
1
Reporting a vulnerability
#1047
igibek
opened
1 year ago
0
Upgrade dependencies to fix conda search for dependencies
#1046
dariavh
closed
1 year ago
1
Upgrade libint to 2.7.2
#1045
dariavh
opened
1 year ago
0
Bugfix Docker build.
#1044
dariavh
closed
1 year ago
1
Docker build hanging
#1043
dariavh
opened
1 year ago
0
Domain python bindings
#1042
xdvriend
closed
1 year ago
0
Refactor Mulliken Partitioning to Domain
#1041
xdvriend
closed
1 year ago
2
Domain functionality.
#1040
dariavh
closed
1 year ago
0
update pybind version in dockerfiles to 2.10.3
#1039
xdvriend
closed
1 year ago
2
Bugfixes in UHF 2DM
#1038
xdvriend
closed
1 year ago
2
Python constructor for USQTwoElectronOperator
#1037
xdvriend
closed
1 year ago
0
Hartree-Fock: Scalar basis 2-DM's
#1036
xdvriend
closed
1 year ago
1
CountNumberOfDifferences.
#1035
dariavh
closed
2 years ago
0
Overlap matrix for CC-PVDZ does not look correct
#1034
xdvriend
opened
2 years ago
2
Fix NOCI routine
#1033
xdvriend
closed
2 years ago
5
Bugfix/conda tests
#1032
xdvriend
opened
2 years ago
0
Devops/enable conda tests
#1031
guacke
closed
2 years ago
3
OneZero UNOCI calculation gives an Eigen error
#1030
xdvriend
closed
2 years ago
6
Add step size to stability rotation
#1029
xdvriend
closed
1 year ago
0
enable python bindings FCI on GHF reference
#1028
xdvriend
closed
2 years ago
0
Figure out why unresolved forEach doesn't work
#1027
xdvriend
closed
2 years ago
0
ForEach for linear expansion in spinUnresolvedONVBasis
#1026
xdvriend
closed
2 years ago
0
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