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I've noticed that the default `Lattice.nsc = [1, 1, 1]` is obtained when reading a geometry from file (XV, CONTCAR, fdf, etc). However, this prevents a function like `.translate2uc()` to take effect u…
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Dear Yang Zhong:
In an attempt to train a HamGNN model for silicon, I came across a training problem. According to the output information, the loss of the training is 0.139 from the start. The …
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**Describe the bug**
If user puts structure too close to an open boundary, then VMC and DMC results are wrong.
E.g. ` p p n ` is open along z
` n n n ` is open along x, y, z
This is surprisin…
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It's time to get orbopt working in solids. Taking the LCAO orbopt implementation as a guide, it looks like we'll have to implement a few methods for the following classes:
- SplineR2R
- SplineC2R
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For solids, it appears as though the default basis set type in pyscf is standard spherical harmonics for the angular piece of the LCAO basis. Currently, the pyscf->QMCPACK converter can handle this, …
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### Describe the bug
When running ABACUS with input parameter `out_mat_hs=1`, it works normally. But if I set `out_mat_hs`=`True` or `true`, it will throw a termination as follows:
![Image](https://g…
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### Details
I am using toolchain to install abacus-3.7.5 offline on a supercomputing server that is not connected to an extranet. after toolchain_gnu.sh, I encountered errors when executing build_aba…
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**Describe the bug**
https://cdash.qmcpack.org/CDash/testSummary.php?project=1&name=short-c_no-hf_vmc-1-16&date=2020-06-02
Passing tests actually show that the h5 file is not read. An error code…
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### Details
When using BFGS for structural optimization, the following error occurred: trust radius is too small! Break down
When I use the CG method, the step of relaxation continues indefinitely a…