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Hello isicle developers,
I try to calculate the CCS but I have the following errors:
>>> dft2 = isicle.qm.dft(conformer2, tasks=['optimize', 'energy'], functional='B3LYP', basis_set='3-21g*', ao…
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This problem/uncertainty has existed for a very long time. There's already a good discussion of the issue in `src/types.jl`:
https://github.com/thchr/Crystalline.jl/blob/0919b4a4fcf3a4f896faac2c2d1…
thchr updated
3 years ago
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I have deployed the result of a training session into a pth model and hope to test it by ASE calculator for some testing data of xyz format, but I don't know how to use the nequip_calculator in the fo…
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Hello, I am learning the equivariant Hamilton, and I have several questions.
(1) I am a few confused about how to choose a proper cutoff. When I use abacus to perform scf for graphene with 7 Bohr orb…
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In this project, we think we've seen an …
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I run the `flare-otf input-otf.yaml`, but `FileNotFoundError: [Errno 2] No such file or directory: 'espresso.pwi'`
The input file `espresso.pwi` did not be generated?
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Dear All,
I was wondering as to whether is ot possible to combine the single-point-hessian (SPH) method implemented in xtb with a decent DFT methodology (which obviously isn't implemented in xtb). …
acd81 updated
2 years ago
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In two csf_solver functions (`mrh.my_pyscf.fci.csf.pspace` and `mrh.my_pyscf.fci.csf.make_hdiag_csf`), the memory usage is problematic due to the two-step evaluation of Hamiltonian matrix elements in …
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**Describe the bug**
I'm running QA tests on a debian package build of nwchem 7.2.0. All the CI tests that debian runs are passing, except for ch5n_nbo which fails trivially (energy difference 1e-5 …
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**Summary**
Accelerate fp calculation by splitting it into two steps
**Detailed Description**
fp calculations in dpgen usually consumes most resources during the whole training process. Dpg…