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theochem
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fanpy
Projectively-optimized geminal and "fancyCI" wavefunctions
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Update setup.py
#103
kimt33
closed
5 years ago
1
Merge BaseObjective into BaseSchrodinger
#102
kimt33
closed
5 years ago
2
Rename template_params to params_initial_guess
#101
kimt33
closed
5 years ago
1
Refactor the overlap caching system
#100
kimt33
closed
5 years ago
1
Move memory management to objective class
#99
kimt33
closed
5 years ago
2
Remove dtype attribute from BaseWavefunction
#98
kimt33
closed
5 years ago
2
Vectorize integrations of Slater determinants
#97
kimt33
closed
5 years ago
1
Port over to Tox for QA
#96
kimt33
closed
5 years ago
1
Add missing tests in PR #93
#95
kimt33
closed
5 years ago
1
Add missing test for keras_network module
#94
kimt33
closed
5 years ago
2
Port over testing suite from `nosetest` to `pytest`
#93
kimt33
closed
5 years ago
0
Where to place overlap cache
#92
kimt33
opened
5 years ago
0
Remove noise argument in assign_params
#91
kimt33
opened
5 years ago
0
Make scipy.optimize.least_square solver print iterative process
#90
kimt33
closed
5 years ago
0
Errors when checking `int` vs `np.int64`
#89
kimt33
opened
5 years ago
0
Slow tests
#88
kimt33
opened
5 years ago
0
Fix linter complaints in master that has been ignored
#87
kimt33
closed
5 years ago
0
Use Tox for QA rather than cardboardlint
#86
kimt33
closed
5 years ago
0
Return integrals as Numpy arrays rather than tuples
#85
kimt33
opened
5 years ago
0
Make minor corrections to scripts
#84
kimt33
closed
5 years ago
1
Add check for number of variables when using CMA solver
#83
kimt33
closed
5 years ago
0
Make other solvers print out iterative process
#82
kimt33
opened
5 years ago
0
Enable random initial guess for scripts
#81
kimt33
closed
5 years ago
1
Shorten `_integrate_sd_sd_deriv`
#80
kimt33
opened
5 years ago
0
Fix travis error
#79
kimt33
closed
5 years ago
1
Clean up travis.yml
#78
kimt33
closed
5 years ago
1
Add neural network wavefunction class
#77
kimt33
closed
5 years ago
0
Add documentation for scripts, tutorials, and examples
#76
kimt33
closed
5 years ago
2
Nuclear repulsion doesn't do anything
#75
kimt33
opened
5 years ago
0
First order FANPT
#74
kimt33
closed
5 years ago
1
Organise Hamiltonian module
#73
kimt33
closed
5 years ago
0
Add gradient of `olp_sd_sd` wrt orbital rotation parameters
#72
kimt33
closed
5 years ago
2
Add quasiparticle wavefunctions
#71
kimt33
closed
5 years ago
1
Polish up wavefunctions
#70
kimt33
closed
6 years ago
0
Add initial guess for solver.system tests
#69
kimt33
closed
6 years ago
0
Add partitions
#68
kimt33
closed
6 years ago
2
Fix up Travis complaints
#67
kimt33
closed
6 years ago
0
Add script for running code
#66
kimt33
closed
6 years ago
4
Add hardcoded MPS wavefunction
#65
kimt33
closed
5 years ago
0
Add hardcoded determinant ratio wavefunction
#64
kimt33
closed
5 years ago
1
Remove random number seeds in tests
#63
kimt33
opened
6 years ago
1
Improve Usability
#62
kimt33
opened
6 years ago
10
Hamiltonian Rewrite
#61
kimt33
closed
6 years ago
1
Use OrderedDict in test_param.py to make it python 3.5 compatible
#60
sfias
closed
6 years ago
1
Error in Test RankTwoGeminal.template_params
#59
sfias
opened
6 years ago
1
Documentation
#58
kimt33
closed
6 years ago
1
Set useful default params for ChemicalHamiltonian
#57
kimt33
closed
6 years ago
0
Fix typo in test docstring and comment
#56
kimt33
closed
6 years ago
0
Hammer in orbital rotation
#55
kimt33
closed
6 years ago
1
Slightly more efficient APG and APsetG
#54
kimt33
closed
6 years ago
0
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