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BoothGroup
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Vayesta
A Python package for wave function-based quantum embedding
Apache License 2.0
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Enable nightly testing
#70
obackhouse
closed
1 year ago
0
Added to_cisdtq functionality to RFCI wave function types for extract…
#69
ghb24
closed
1 year ago
16
Example 24 tailoring crashes
#68
ghb24
closed
1 year ago
1
Adds tailoring tests, deactivates fix_spin for UFCI
#67
maxnus
closed
1 year ago
0
Solver rewrite
#66
cjcscott
closed
1 year ago
12
V1.0.2
#65
maxnus
closed
1 year ago
7
Support for CISD with folded mean-field
#64
maxnus
closed
1 year ago
0
Adds CISD initial guess for CCSD
#63
maxnus
closed
1 year ago
0
Adds rotational-symmetry context manager
#62
maxnus
closed
1 year ago
1
Adds EwDMET bath
#61
maxnus
closed
1 year ago
1
Adds contraction of 2-DM intermediates for RHF
#60
maxnus
closed
1 year ago
1
Adds project_dmet_order for BNO bath
#59
maxnus
closed
1 year ago
1
Replaced flags.bath_parent_fragment with fragment ID
#58
maxnus
closed
1 year ago
1
BNO finite bath correction
#57
maxnus
closed
1 year ago
0
Adds support for occ-type specific bath options
#56
maxnus
closed
1 year ago
0
Adds DF for molecules using MPI
#55
maxnus
closed
1 year ago
1
Fixes tests for recent PySCF update
#54
maxnus
closed
1 year ago
1
Merge dev branch
#53
maxnus
closed
1 year ago
1
Fix bug in UHF 2dm cumulant
#52
basilib
closed
1 year ago
7
Generalized one-body bath states added. Requires a bit more testing, …
#51
ghb24
opened
1 year ago
1
Pr/make rdm2 demo update
#50
maxnus
closed
1 year ago
0
CAS update+RIRPA floating point overflows
#49
cjcscott
closed
1 year ago
15
Changes default DMET energy
#48
maxnus
closed
1 year ago
1
Renames linear energy functional 'projected' -> 'wf'
#47
maxnus
closed
1 year ago
0
Merge dev branch
#44
maxnus
closed
2 years ago
0
Fixes for PySCF v2.1
#43
maxnus
closed
2 years ago
0
Codecov reports
#42
obackhouse
closed
2 years ago
1
Pr/get eris array uhf
#41
maxnus
closed
2 years ago
0
Adds additional MP2-bath projection options
#40
maxnus
closed
2 years ago
0
Adds contraction of DM2-intermeds with ERIs for UHF
#39
maxnus
closed
2 years ago
0
Allows calculation of dm2-cumulant energy in fragment kernel
#38
maxnus
closed
2 years ago
0
Adds screened UCCSD
#37
maxnus
closed
2 years ago
0
Adds get_corrfunc for uqemb
#36
maxnus
closed
2 years ago
0
Split solver.coupling into coupling and tccsd
#35
maxnus
closed
2 years ago
0
1 and 2 electron overlap integrals for fragment
#32
hh2110
closed
2 years ago
4
Renormalised coulomb interaction calculation
#31
cjcscott
closed
2 years ago
12
Package installation fixes
#30
obackhouse
closed
2 years ago
0
installing via yml file
#29
hh2110
closed
2 years ago
3
Set sphinx req to !=5.1.0
#28
obackhouse
closed
2 years ago
0
Fix RIRPA docstring and reformat code.
#27
cjcscott
closed
2 years ago
1
Support for UEWF density matrix based energy calculations
#26
basilib
closed
2 years ago
8
Pr/doc adjustments
#25
maxnus
closed
2 years ago
17
IAO fragmentation for DMET
#24
maxnus
opened
2 years ago
12
Apidocs
#23
alejandrosantanabonilla
closed
2 years ago
5
`setup.py`, test workflows
#22
obackhouse
closed
2 years ago
0
Revert "Disables IAO fragmentation for DMET"
#21
cjcscott
closed
2 years ago
0
Tutorials
#20
alejandrosantanabonilla
closed
2 years ago
1
Makes Vayesta PEP8 compliant
#19
obackhouse
closed
1 year ago
5
Tutorials
#18
alejandrosantanabonilla
closed
2 years ago
3
Tests cleaning
#17
obackhouse
closed
2 years ago
7
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