Issues
- 3
FanCI tutorial
#40 opened by AlexandreDeCamargo - 0
- 0
Algorithms
#45 opened by RichRick1 - 3
Conditions
#43 opened by RichRick1 - 6
- 0
- 1
- 1
finding the closest semidefinite
#47 opened by RichRick1 - 0
Inequality constraints
#44 opened by RichRick1 - 0
- 0
Implement CIPSI as an alternative to HCI/GKCI
#72 opened by PaulWAyers - 1
- 15
Cost function
#29 opened by RichRick1 - 3
Testing the odometer algorithm
#36 opened by RichRick1 - 4
FanPT (Perturbation Theory for Parameterized Projected Schrodinger Equation)
#62 opened by PaulWAyers - 9
Enhancing optimizer
#15 opened by RichRick1 - 2
HIgher-Order Reduced Density Matrices
#58 opened by PaulWAyers - 0
Stabilize code and release new version in accordance with paper release and the end of the course
#60 opened by msricher - 1
Closest N-representable Density Matrix (Semidefinite and Equality Constraints)
#46 opened by AlexandreDeCamargo - 1
pCCDS Overlap Derivatives
#42 opened by carlosevmoura - 0
cyclic Dykstra
#53 opened by RichRick1 - 0
von Neumann cyclic permutation
#51 opened by RichRick1 - 1
change add_gkci algorithm to match the new api
#37 opened by RichRick1 - 2
- 0
Generation of determinants to be added is done by adaptation of odometer algorithm. So there are 2 ways of doing this:
#32 opened by RichRick1 - 0
In the new file `cost.py` implement function `add_energy`. The input should be similar to the `add_gkci`. It should take wavefunction and energies as input.
#33 opened by RichRick1 - 0
Orbital (Local) Optimization
#30 opened by PaulWAyers - 11
Web site
#10 opened by PaulWAyers - 1
- 2
Audit C++ Code
#7 opened by PaulWAyers - 17
Integrate FANCI with PyCI
#8 opened by PaulWAyers - 8
Frozen Core / Natural Orbitals
#5 opened by PaulWAyers - 1
- 4
Collision Testing
#9 opened by PaulWAyers