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Localcc #14

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b13f318
add LocalCC class, test printing
bgpeyton Nov 11, 2021
6687203
Add orbital extent cutoff option to Local class
bgpeyton Nov 12, 2021
644d4ee
Fix print in lambdas
bgpeyton Nov 12, 2021
267232b
take only vir-vir quad integrals, clean up output
bgpeyton Nov 20, 2021
78ab5d4
switch _n to extent (int)
bgpeyton Nov 21, 2021
5fde739
forgot _n for Q
bgpeyton Nov 21, 2021
f2f34c5
Merge branch 'main' of github.com:crawfordgroup/pycc into localcc
bgpeyton Nov 23, 2021
5393f17
Merge branch 'localcc' of github.com:bgpeyton/pycc into localcc
bgpeyton Nov 23, 2021
1695c94
Starting refactorization of pycc objects.
lothian Nov 24, 2021
933f3ad
Finished (untested) refactor on everything except hamiltonian.py.
lothian Nov 24, 2021
64779cb
Completed refactorization. All tests pass.
lothian Nov 24, 2021
a93c439
ccenergy to ccwfn
bgpeyton Nov 25, 2021
b03560b
update reference input for test 013
bgpeyton Nov 25, 2021
aeddde2
Merge pull request #15 from lothian/refactor
lothian Nov 25, 2021
741b555
Check test_016
bgpeyton Nov 25, 2021
7ee2506
Add number of decimals in dict keys (k) to propagate fn
bgpeyton Nov 26, 2021
930fb77
Merge pull request #16 from CrawfordGroup/chk16-patch
lothian Nov 26, 2021
3bcb03c
Added CCD method, including test.
lothian Nov 26, 2021
c42d36b
Fixed literal comparisons that generate warnings under Python 3.8, an…
lothian Nov 26, 2021
3b4cc81
Added definition of __all__ to integrators.py.
lothian Nov 26, 2021
ea04252
CCD implemented (untested) through ccdensity.
lothian Nov 26, 2021
1185127
Corrected CCD twopdm. Lambda pseudoenergy and total correlation ener…
lothian Nov 26, 2021
978170d
Minor cleanup.
lothian Nov 26, 2021
e2d51f7
Merge pull request #17 from lothian/CCD
lothian Nov 26, 2021
9b9d5bf
add LocalCC class, test printing
bgpeyton Nov 11, 2021
f152140
Add orbital extent cutoff option to Local class
bgpeyton Nov 12, 2021
b410079
Fix print in lambdas
bgpeyton Nov 12, 2021
2b3d7c2
take only vir-vir quad integrals, clean up output
bgpeyton Nov 20, 2021
995ee82
switch _n to extent (int)
bgpeyton Nov 21, 2021
954dc1e
forgot _n for Q
bgpeyton Nov 21, 2021
c9191ec
Extent to numerical cutoff, restructure local, and merge
bgpeyton Nov 30, 2021
3b561ab
Merge branch 'localcc' of github.com:bgpeyton/pycc into localcc
bgpeyton Nov 30, 2021
add88dc
Cut by indices only
bgpeyton Dec 3, 2021
e903b63
Fix cuts, cleanup
bgpeyton Dec 7, 2021
5411e9a
code comment
bgpeyton Dec 7, 2021
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4 changes: 2 additions & 2 deletions pycc/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -6,14 +6,14 @@
"""

# Add imports here
from .ccenergy import ccenergy
from .ccwfn import ccwfn
from .cchbar import cchbar
from .cclambda import cclambda
from .ccdensity import ccdensity
from .cctriples import cctriples
from pycc.rt.rtcc import rtcc

__all__ = ['ccenergy', 'cchbar', 'cclambda', 'ccdensity', 'cctriples', 'rtcc']
__all__ = ['ccwfn', 'cchbar', 'cclambda', 'ccdensity', 'cctriples', 'rtcc']

# Handle versioneer
from ._version import get_versions
Expand Down
96 changes: 0 additions & 96 deletions pycc/cc_eqs.py

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