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Hello,
I was looking through the examples and I saw an example of a periodic hubbard model in an FCIDUMP file, several actually. But I dont undarstant how it is constructed and how the program kno…
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I was able to read an fchk with IOdata, use gbasis to compute integrals, then write to an FCIDUMP with IOdata.
Please add a warning to the gbasis documentation examples: IOdata assumes integrals ar…
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The FCIDUMP format [1] seems to be rather popular for supporting implementations of exotic methods like FCIQMC. As noted in the [HANDE manual](https://media.readthedocs.org/pdf/hande/v1.0/hande.pdf),…
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Dear developers,
As the title suggests. When I try to use the `dmrginit.py` tool on a molecule with a high degree of symmetry (D2h) an error occurs right at the end of the execution. Specifically, …
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In the tutorial, the link to the FCIDUMP file of the example results into a "Link not found" message. Could you fix the link or upload the FCIDUMP file to the repository?
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All ranks read the fcidump file.
`def load_integrals(fcidump_path,)`
Does not take the communicator and does not have a brodcast at the end. If you submit this code on Theta with 128nodes tryin…
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It is impossible to generate an fcidump for a large system due to the crazy size of fcidump. We need the 3idx implementation of the integral stored in HDF5.
In short, we only need to read the hdf5…
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Following our list of task priorities, we also need to develop a `Pennylane` plugin in order to connect it directly with `qc2Data` and `QCSchema` and `FCIDump` data schema without having to rely on `…
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In GitLab by @KnowlesPJ on Apr 22, 2021, 11:58
Integration into Molpro is done most straightforwardly as with gci. gci has command-line options key1=value1, key2=value2,... which are subverted in the…
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Hello,
I tried to simulate open-shell system, but BLOCK crashes on reading the FCIDUMP file.
For example, I want H2 molecule as open-shell. FCIDUMP file is exported as follows
```
&FCI NOR…