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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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Bugfix for UHF stability matrix
#1025
xdvriend
closed
2 years ago
0
Add evaluateOperatorDense for Hamiltonian.
#1024
dariavh
closed
2 years ago
1
fix the stability threshold in the python bindings
#1023
xdvriend
closed
2 years ago
1
Following internal instabilities
#1022
xdvriend
closed
2 years ago
1
Feature/sylabs
#1021
guacke
opened
2 years ago
1
Adjust Python bindings for LinearExpansion.
#1020
dariavh
closed
2 years ago
0
Refactor calculation of orbital RDM.
#1019
dariavh
closed
2 years ago
0
add missing includes
#1018
xdvriend
closed
2 years ago
1
Optimization for calculateSystemOrbitalRDM.
#1017
dariavh
closed
2 years ago
0
Sz bindings for real GSpinorBasis
#1016
xdvriend
closed
2 years ago
0
Enable quantisation of spin and spinSquared operators in other bases
#1015
xdvriend
closed
2 months ago
0
NOCI expansion 2DM
#1014
xdvriend
opened
2 years ago
1
Refactor calculateOrbitalRDM method.
#1013
dariavh
closed
2 years ago
0
NOCI python bindings
#1012
xdvriend
closed
2 years ago
1
Re-enable real OO-DOCI
#1011
xdvriend
closed
2 years ago
0
Implement the tools to solve the NOCI problem.
#1010
xdvriend
closed
2 years ago
0
Add stl.h library for automatic conversions.
#1009
dariavh
closed
2 years ago
0
Implement python bindings for the NOCI method
#1008
xdvriend
closed
2 years ago
0
Implement R/U/G NonOrthogonalStateBasis
#1007
xdvriend
closed
2 years ago
3
Remove build folder after compilation.
#1006
dariavh
closed
2 years ago
0
Refactor GA Singularity
#1005
guacke
closed
2 years ago
4
Singularity definition files.
#1004
dariavh
closed
1 year ago
2
Hanging kernel issues with Numpy in Singularity
#1003
AaronDC60
closed
1 year ago
0
implement R/U/G Lowdin pairing basis
#1002
xdvriend
closed
2 years ago
1
Upgrade numpy version
#1001
AaronDC60
closed
2 years ago
0
Algorithm for orbital RDM.
#1000
dariavh
closed
2 years ago
2
Refactor GQCP-dev support
#999
guacke
closed
2 years ago
4
implement the components to solve the NOCI problem
#998
xdvriend
closed
2 years ago
0
implement R/U/G Non orthogonal state basis
#997
xdvriend
closed
2 years ago
0
implement R/U/G biorthogonal basis
#996
xdvriend
closed
2 years ago
0
NOCI implementation
#995
xdvriend
closed
2 years ago
2
Reduced density matrix calculations
#994
dariavh
closed
2 years ago
0
Move GQCP-dev docker files back to this repository
#993
xdvriend
opened
3 years ago
0
Upgrade libint to 2.7.1
#992
xdvriend
opened
3 years ago
0
Split OperatorString objects into two subsystems.
#991
dariavh
closed
3 years ago
5
Implementation for Hubbard entanglements
#990
dariavh
closed
2 years ago
0
Add unit tests for complex Hartree-Fock
#989
xdvriend
closed
3 years ago
0
Cannot request more than one eigenpair for the Davidson solver.
#988
dariavh
closed
3 years ago
2
Magnetic UHF bug fix
#987
lelemmen
closed
3 years ago
0
Initiate Docker build when Dockerfile is changed
#986
dariavh
closed
3 years ago
0
Update Dockerfile to remove build folder
#985
dariavh
closed
3 years ago
0
Create sif file departing from Docker Hub.
#984
dariavh
closed
1 year ago
0
Create Docker image locally.
#983
dariavh
closed
3 years ago
5
Bugfix for conda CI.
#982
dariavh
closed
3 years ago
1
Bugfix for #980.
#981
dariavh
closed
3 years ago
1
Add quantization of `FQMolecularPauliHamiltonian` in an `USpinorBasis`.
#980
lelemmen
closed
3 years ago
2
Create CITATION.cff
#979
lelemmen
opened
3 years ago
0
Add constrained CI example notebook to website
#978
xdvriend
closed
3 years ago
0
Update API's in example notebooks
#977
xdvriend
closed
2 years ago
4
Update website.yml
#976
lelemmen
closed
3 years ago
0
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