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shivupa
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polyquant
Multiple quantum particles
MIT License
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Making S2 calculation optional.
#144
shivupa
opened
9 hours ago
0
NOs with symmetry naive improvement
#143
shivupa
closed
11 hours ago
0
Improve output
#142
shivupa
closed
4 months ago
0
Higher Angular momentum integrals
#141
shivupa
opened
1 year ago
1
S^2 CI wave functions
#140
shivupa
closed
11 months ago
0
From file ci so3
#139
shivupa
closed
1 year ago
1
Freezing densities in SCF is untested
#138
shivupa
opened
1 year ago
0
CI screening for explicit matrix construction
#137
shivupa
closed
11 months ago
0
S^2 SCF wave functions
#136
shivupa
closed
11 months ago
0
Formalize input
#135
shivupa
opened
1 year ago
0
S^2
#134
shivupa
closed
3 months ago
0
Improve SCF restart
#133
shivupa
opened
1 year ago
0
Memory mapped MO Integrals
#132
shivupa
opened
1 year ago
1
Mock things in tests
#131
shivupa
opened
1 year ago
0
Use a parallel hashmap
#130
shivupa
opened
1 year ago
0
Replace h5cpp with highfive
#129
shivupa
closed
11 months ago
0
Symmetry: symmetrize NOs
#128
shivupa
closed
11 months ago
0
Better screening in CI
#127
shivupa
opened
1 year ago
0
CI restart
#126
shivupa
closed
11 months ago
1
Update actions
#125
shivupa
closed
1 year ago
0
replace doctest with catch2?
#124
shivupa
closed
11 months ago
0
symmetry - npart per irrep
#123
shivupa
closed
1 year ago
1
symmetry - optionally turn off
#122
shivupa
closed
1 year ago
0
symmetry - atoms
#121
shivupa
closed
1 year ago
0
Symmetry -linear molecules
#120
shivupa
opened
1 year ago
0
store and print AO label
#119
shivupa
closed
1 year ago
0
Symmetry - Symmetry w/ CI
#118
shivupa
closed
1 year ago
0
Symmetry - Symmetry w/ SCF
#117
shivupa
closed
1 year ago
0
Symmetry -SALC formation
#116
shivupa
closed
1 year ago
0
Symmetry -Symmetrize molecule
#115
shivupa
closed
1 year ago
0
Symmetry - Point group detection
#114
shivupa
closed
1 year ago
0
clean up docs
#113
shivupa
opened
2 years ago
0
clean readme
#112
shivupa
opened
2 years ago
0
matrix free diagonalization for multiparticle case still uses the slower methods
#111
shivupa
opened
2 years ago
0
POLYQUANT_DETSET<T>::create_excitation needs parallelized
#110
shivupa
opened
2 years ago
0
Fix orth
#109
shivupa
closed
1 year ago
1
Code will run with too many arguments
#108
shivupa
closed
2 years ago
1
Add section header
#107
shivupa
closed
2 years ago
0
Lindep
#106
shivupa
closed
2 years ago
0
Orthogonalization/Linear dependency update
#105
shivupa
closed
2 years ago
0
Integral printing
#104
shivupa
closed
2 years ago
0
Determinant printing threshold
#103
shivupa
closed
2 years ago
0
Nuclear charge scaling
#102
shivupa
closed
2 years ago
0
FC NO need to pad for FC orbs
#101
shivupa
closed
2 years ago
0
Upgrade integral getter calls for multiparticle case
#100
shivupa
closed
2 years ago
0
Cleaning
#99
shivupa
closed
2 years ago
1
Fcidump io
#98
shivupa
closed
2 years ago
0
molden dumping p ao_idx is wrong
#97
shivupa
opened
2 years ago
0
Adding molden and hdf5 dumping
#96
shivupa
closed
2 years ago
0
Adding Natural Orbitals
#95
shivupa
closed
2 years ago
1
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