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The current procedure to obtain natural orbitals in a CASSCF calculation leads to orbitals that are not uniquely defined.
Suggestion is to:
1. form the average Fock matrix (IFock + AFock).
2. dia…
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@LeeTL1220 commented on [Mon May 23 2016](https://github.com/broadinstitute/gatk-protected/issues/524)
- [ ] File issues for evaluations (and make sure each evaluation is described, including ground …
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Currently, I get
> 8360: DEAL::Jacobi
8360: DEAL::KrylovSchur
8360:
8360: slepc/step-36_parallel_02.mpirun=3.debug: RUN failed. ------ Additional output on stdout/stderr:
8360:
8360: [0]P…
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Hi,
I am try to do Metadynamics using dPCA as collective variable.
I am not clear about VectorNumber input.
I used CARMA to generate input and this is my input file:
colvars: -------------…
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These would be useful for alpha_s extraction studies.
Pdf sets are
322500 | NNPDF31_nnlo_as_0108
322700 | NNPDF31_nnlo_as_0110
322900 | NNPDF31_nnlo_as_0112
323100 | NNPDF31_nnlo_as_0114
32…
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Right now the Eigenenergies and Eigenvectors for the whole k-space are calculated for every E-point in the DOS calculation. This is very slow and can be improved, if the nesting is switched:
```
f…
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The package was removed from CRAN because there's now a warning.
```
checking for unstated dependencies in ‘tests’ ... WARNING
'library' or 'require' call not declared from: ‘testthat’
```
Ac…
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Hello Seurat Team,
I just noticed a potential error in the SetMethod section for the PCA function with regards to rev.pca.
Particularly, here are the lines I am referring to:
```
if (!rev.pc…
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I'm a current vis.js user and would like to know if there are any plans for incorporating centrality calculations within the library. If not, is there a recommended way to go about computing these for…
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When the small eigenvalue problem is solved in solve_H_d.c, the signs of the resulting eigenvectors are arbitrary. This is in itself not an issue, as the sign of an eigenvector is not well defined: if…