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theochem
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fanpy
Projectively-optimized geminal and "fancyCI" wavefunctions
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Fix nosetests errors
#53
kimt33
closed
6 years ago
0
Flake8 config
#52
kimt33
closed
6 years ago
0
Fix for some Travis complaints
#51
kimt33
closed
6 years ago
0
Make little changes to Slater determinant module
#50
kimt33
closed
6 years ago
0
Hamiltonian rewrite
#49
kimt33
closed
6 years ago
3
Separate out cache function from olp
#48
kimt33
closed
6 years ago
0
More composite wavefunctions
#47
kimt33
opened
6 years ago
0
Composite wavefunctions
#46
kimt33
closed
6 years ago
0
Set up carboardlint
#45
kimt33
closed
6 years ago
0
Upgrade docstring
#44
kimt33
closed
7 years ago
0
Simplify __init__'s
#43
kimt33
closed
6 years ago
1
Rename modules
#42
kimt33
closed
6 years ago
0
Convert from relative to absolute import
#41
kimt33
closed
7 years ago
0
Documentation
#40
kimt33
closed
7 years ago
0
Debug gems
#39
kimt33
closed
7 years ago
0
Add AGP wavefunction
#38
kimt33
opened
7 years ago
0
API breaking changes
#37
kimt33
closed
6 years ago
2
Fix memory issue involving orb_solver
#36
kimt33
closed
7 years ago
0
Fix bug in ChemicalHamiltonian.integrate_wfn_sd
#35
kimt33
closed
7 years ago
0
Supporting PySCF and HORTON
#34
kimt33
closed
7 years ago
0
Added extra directories in setup.
#33
lelemmen
closed
7 years ago
0
Refactor plus everything else
#32
kimt33
closed
7 years ago
0
QA and Refactor
#31
kimt33
closed
7 years ago
1
QA code
#30
kimt33
closed
7 years ago
0
Add nconstraints property to fix #28
#29
sfias
closed
7 years ago
0
pspace is too small in AP1roG (for minimal basis H2)
#28
sfias
closed
7 years ago
0
Geminal sign issues
#27
kimt33
closed
7 years ago
1
Rectangular Borchardt
#26
kimt33
opened
8 years ago
0
Continue abset
#25
tczorro
closed
8 years ago
0
Complete APfsG wavefunction and fix a tiny bug
#24
tczorro
closed
8 years ago
0
Add apr2g wavefunction.
#23
clanssens
closed
8 years ago
1
Docstring inheritance
#22
kimt33
opened
8 years ago
1
GUI related
#21
kimt33
opened
8 years ago
0
Add directory that contains the test files and organize
#20
kimt33
closed
8 years ago
0
add apfsg to geminal group
#19
tczorro
closed
8 years ago
0
added overlap of apseqg, all possible sequences, without derivatives
#18
crisely09
closed
8 years ago
0
GKCI implementation
#17
FarnazH
opened
8 years ago
1
added documentation for AP1roG
#16
crisely09
closed
8 years ago
0
slater module
#15
FarnazH
opened
8 years ago
4
Fix a bunch of PEP8 violations.
#14
FarnazH
closed
8 years ago
0
add some primitive design for gui
#13
tczorro
closed
8 years ago
1
added ap1rog wavefunction
#12
crisely09
closed
8 years ago
0
Test files not found.
#11
FarnazH
closed
8 years ago
1
Refactor 0.0.2
#10
msricher
closed
8 years ago
0
Fix FullCI and DOCI caching;
#9
kimt33
closed
8 years ago
0
APseqG initial guess is infeasible sometimes
#8
msricher
closed
8 years ago
1
APr2G converges poorly
#7
msricher
opened
8 years ago
0
Nonlinear system Jacobian checker has hard dependence on HORTON
#6
msricher
closed
8 years ago
1
Intermediate Normalization. Yes or No?
#5
kimt33
closed
8 years ago
0
Intermediate Normalization. Yes or No?
#4
kimt33
closed
8 years ago
2
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