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Hi,
I am trying to calculate the onepdm for soc calc in our C++ code using block2. It's the same code as mentioned in #72. We have an adapted version of the `main()` function you mentioned in the h…
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I'm trying to run seniority 0+2+4 CI for H6. There should be determinants of seniority-4, but it raises:
ValueError: invalid seniority number in seniorities = (0, 2, 4)
Minimal code using H6.FCIDU…
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This is a list of things that are generally agreed as "good things to do", but nobody has actually tackled yet. The hope is that this is used a central repository of "have you thought about this" comm…
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Somehow, this did not appear during the past tests.
The symmetry of interchanging (pq|rs) = (rs|pq) was not considered here.
https://github.com/shuaigroup/Renormalizer/blob/2044db8c0c13034a8e1f6d584…
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Hello everyone,
My problem concerns the use of ao2mo for the 1 and 2-body matrices with the 'spinor' label.
At first I calculate the atomic integrals through the code:
```
atom = '''H 0 0 0; H 0…
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Hi,
I am trying to interface your library in our C++ code for performing the DMRG calculations. I would like to be able to perform the SC-NEVPT2 calculations as well and for that need to have the 3RD…
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Hello,
I have encountered a strange issue with block 2 and pyscf 2.4.0, and I am not sure which the issue comes from. When I run a simple DMRG calculation with the following code, the calculation f…
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Hello,
I have encountered a strange issue with block 2 and pyscf 2.4.0, and I am not sure which the issue comes from. When I run a simple DMRG calculation with the following code, the calculation f…
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Dear Developers,
First of all, thank you for this wonderful code. I am trying to use block2 to solve Hamiltonians with spin-orbit coupling or with complex hybridizations. I want to use the block2ma…
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Hi!
I am suffering from a weird problem with computing stochastic PT2 energy correction. With some eps_var thresholds, the PT2 energy corrections become NaN at the STO stage:
```
BEG OF #1, st…