Comments (1)
I have a question about calculating the shift, could you please give me any recommendation? @RichRick1 @PaulWAyers
![Screenshot 2024-04-26 at 10 45 44 AM](https://private-user-images.githubusercontent.com/62342353/326017439-9f845070-f775-444a-bfe7-d60b0987ee83.png?jwt=eyJhbGciOiJIUzI1NiIsInR5cCI6IkpXVCJ9.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.LKFdTUQxI_NN9YiVeEk2Tkbon0SX90676HoTSm2IKHg)
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Related Issues (20)
- change add_gkci algorithm to match the new api HOT 1
- FanCI tutorial HOT 3
- pCCDS Overlap Derivatives HOT 1
- Conditions HOT 3
- Inequality constraints
- Algorithms
- Closest N-representable Density Matrix (Semidefinite and Equality Constraints) HOT 1
- P,T2' HOT 6
- Q,T2
- G,T1 HOT 1
- von Neumann cyclic permutation
- Halpern
- cyclic Dykstra
- HIgher-Order Reduced Density Matrices HOT 2
- Stabilize code and release new version in accordance with paper release and the end of the course
- FanPT (Perturbation Theory for Parameterized Projected Schrodinger Equation) HOT 4
- Automatic Determination of Number of Orbital Nodes (for GKCI) HOT 1
- Implement CIPSI as an alternative to HCI/GKCI
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