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BoothGroup
/
Vayesta
A Python package for wave function-based quantum embedding
Apache License 2.0
31
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7
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Callback solver - UHF
#174
basilib
closed
1 day ago
1
Adds local CCSD(T) energy
#173
basilib
opened
6 days ago
2
Fix typos
#172
maxbortone
closed
1 month ago
1
Add support for directories in cluster mol output
#171
maxbortone
closed
1 month ago
1
Callback solver with density fitting example
#169
basilib
closed
3 months ago
1
Callback solver - CISD amplitudes
#168
basilib
closed
3 months ago
1
Set fragment converged property from callback results
#167
maxbortone
closed
3 months ago
0
Allow calculating the democratically parititoned energy when using MPI
#166
basilib
closed
4 months ago
1
Empty fragment results when calculating DMET energy with democratic partitioning from multiple MPI ranks
#165
maxbortone
closed
4 months ago
2
Add callback solver example using dyson for EWDMET
#164
basilib
closed
4 months ago
1
How to prevent large imaginary part in fock matrix/ folded supercell?
#162
efertitta
closed
4 months ago
7
Callback solver
#161
basilib
closed
5 months ago
1
FCI solver does not print in vlog
#160
efertitta
opened
5 months ago
1
Errors in examples due to compatability with pyscf 2.3.0/2.4.0
#159
efertitta
opened
5 months ago
1
Translation of fragment not orthogonal to original fragment
#158
efertitta
opened
5 months ago
9
Update git ignore
#157
basilib
closed
5 months ago
1
Testing with latest pyscf
#156
basilib
closed
4 months ago
2
Update FCI moment to match dyson
#155
basilib
closed
6 months ago
0
Adds example to calculate different RDM energy approximations with an external solver
#154
basilib
closed
6 months ago
0
[draft] Update ci.yaml to address nightly CI failure
#153
abhishekkhedkar09
closed
7 months ago
1
MDF vs GDF results
#152
efertitta
opened
9 months ago
0
Adds exception for restriced open-shell mean-field
#151
maxnus
closed
4 months ago
2
Limit to ERI size for mpi cast
#150
efertitta
opened
10 months ago
3
KROHF not working
#149
efertitta
closed
4 months ago
3
Some changes to facilitate newly implemented CCSDt
#148
abhishekkhedkar09
closed
7 months ago
4
Memory bottleneck
#147
efertitta
opened
10 months ago
8
Global WF DM1 using BTensor library
#146
maxnus
opened
11 months ago
1
Update build system
#145
maxnus
closed
11 months ago
2
Change PySCF version
#144
maxnus
closed
1 month ago
3
Moving tests outside package
#143
maxnus
opened
11 months ago
5
Drops support for Python 3.7
#142
maxnus
closed
11 months ago
2
Refactors solver/__init__.py
#141
maxnus
closed
2 weeks ago
1
Fixes cluster dump solver capitalization issue
#140
maxnus
closed
11 months ago
1
Capitalization of solver strings
#139
maxnus
opened
11 months ago
5
Failing and long running examples
#138
maxnus
opened
11 months ago
0
Reduces bath_options.occupation_tolerance to 1e-6
#137
maxnus
closed
11 months ago
1
Test examples
#136
maxnus
opened
11 months ago
5
Fixes #111
#135
maxnus
closed
11 months ago
1
Refactors SCMF UHF code
#134
maxnus
closed
11 months ago
2
Fixes #132
#133
maxnus
closed
11 months ago
2
Error with Brueckner SCMF: MO-coefficients are not orthonormal
#132
abhishekkhedkar09
closed
11 months ago
10
Ewdmet scmf
#131
basilib
closed
5 months ago
1
black formatting the latest change to file ccsd.py
#130
abhishekkhedkar09
closed
1 year ago
2
Bugfix: MPI communication - functionality for pack-unpack arrays needed for linearizing data added
#129
abhishekkhedkar09
closed
1 year ago
0
Boson bath construction
#128
cjcscott
closed
1 year ago
4
Bugfix PR: This fixes a bug introduced while re-enabling calculation of rdm1 in variational embedding
#127
abhishekkhedkar09
closed
1 year ago
2
ebcc wavefunctions
#126
cjcscott
closed
1 year ago
5
Variational Embedding CI compatibility.
#125
cjcscott
opened
1 year ago
3
Add codecov limit on coverage reduction.
#124
cjcscott
closed
1 year ago
1
CodeCov Fix Attempt
#123
cjcscott
closed
1 year ago
1
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