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shivupa
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polyquant
Multiple quantum particles
MIT License
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Fcidump IO
#94
amandadumi
closed
2 years ago
1
Excitations broken if >1 int is required to represent the orbital space
#93
shivupa
closed
2 years ago
0
Fix excitations
#92
shivupa
closed
2 years ago
0
Better SCF guess
#91
shivupa
opened
2 years ago
2
Performance: Eigen Aliasing (CI)
#90
shivupa
closed
2 years ago
0
DIIS issues
#89
shivupa
closed
2 years ago
0
reorder orbitals at start of calculation
#88
shivupa
closed
2 years ago
0
Method of Maximal overlap
#87
shivupa
closed
2 years ago
0
Performance: Eigen Aliasing (SCF)
#86
shivupa
closed
2 years ago
1
SCF: DM building should include occupations. Occupations should be stored as SCF object attribute
#85
shivupa
closed
2 years ago
1
SCF Optimization: Get rid of explicit loops over eigen objects
#84
shivupa
closed
2 years ago
2
Robust SCF
#83
shivupa
opened
2 years ago
0
force independent converged to be true
#82
shivupa
closed
2 years ago
0
FCIDUMP
#81
shivupa
opened
2 years ago
0
freeze orbital occupations during scf (Method of Maximal overlap)
#80
shivupa
closed
2 years ago
0
Fix reading in orbitals for multiparticle cases
#79
shivupa
closed
2 years ago
0
Fix normalization
#78
shivupa
closed
2 years ago
2
Determinant printing in output
#77
shivupa
closed
2 years ago
0
Fix norm
#76
shivupa
closed
2 years ago
0
Switch CI C/Sigma to sparse matrices
#75
shivupa
closed
2 years ago
0
Symmetry
#74
shivupa
closed
1 year ago
1
Cleanup
#73
shivupa
closed
2 years ago
0
Consistent MO phase.
#72
shivupa
closed
2 years ago
1
Clean up
#71
shivupa
closed
2 years ago
0
Ci bug
#70
shivupa
closed
2 years ago
0
text dumps of (integrals, mo coeff, etc.) needs to be hidden behind a debug flag
#69
shivupa
closed
2 years ago
0
Replace Eigen::placeholders::all with Eigen::all
#68
shivupa
opened
2 years ago
0
Weird CI issue
#67
shivupa
closed
2 years ago
1
CI calculations integration tests
#66
shivupa
closed
2 years ago
1
OMP improvements in direct two electron ao to mo conversion
#65
shivupa
closed
2 years ago
1
Fixh5
#64
shivupa
closed
2 years ago
0
Natural Orbitals
#63
shivupa
closed
2 years ago
1
Frozen core
#62
shivupa
closed
2 years ago
0
Fix incremental fock
#61
shivupa
closed
3 years ago
0
OMP Direct SCF
#60
shivupa
closed
3 years ago
0
full fock matrix Tests
#59
shivupa
opened
3 years ago
0
Custom molden writer
#58
shivupa
closed
3 years ago
0
Make OMP better
#57
shivupa
closed
3 years ago
0
Update examples
#56
shivupa
closed
3 years ago
0
Molden
#55
shivupa
closed
3 years ago
0
Code coverage
#54
shivupa
opened
3 years ago
0
Continuous integration
#53
shivupa
closed
3 years ago
0
Test stability issues
#52
shivupa
closed
1 year ago
3
Github actions
#51
shivupa
closed
3 years ago
0
Add libint action
#50
shivupa
closed
3 years ago
0
HDF5 fix
#49
shivupa
closed
3 years ago
0
CMake improvements
#48
shivupa
closed
3 years ago
0
Formatting
#47
shivupa
closed
3 years ago
0
Tag versions with git and releases
#46
shivupa
closed
2 years ago
1
Update main branch name
#45
shivupa
closed
3 years ago
0
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