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A number of problems involve minimizing a function on a Riemannian manifold defined by geometric constraints. An example is the eigenvalue problem by the minimization of the Rayleigh quotient under or…
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> This demo is misses an important point. Consider carbon monoxide. Oxygen is more electronegative than carbon. Which way does the dipole point? This seems clear based on your demo. But what if you…
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- [x] Decide name for the group's organization.
- [x] Create the [organization account](https://github.com/blog/674-introducing-organizations) on Github.
- [x] Migrate lio repository from nano's acc…
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Very often we would like to analyze properties of operators on a restricted particle number manifold. For instance, many (in fact nearly all) simulation algorithms depend in some way on the norm of ||…
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Hey,
First of all thanks for making your repo public. Gaussian deconvolution is something I wanted to play with for years, litteraly. Sadly, I don't know python, even if your source is very readable …
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Once a test case throws an exception, the src/TestSuite executable hangs for me. If I run strace on the process I see
```
futex(0x7ff6b3a12b00, FUTEX_WAIT_PRIVATE, 2, NULL
```
and that's it. The…
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@Spaceenter
We want to be able to initialize FermionTerms as
my_term = 3.17 * FermionTerm('8^ 6^ 2 3')
which would represent the term 3.17 * a^\dagger_8 a^\dagger_6 a_2 a_3.
We want to remove n…
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The LiH all electron, pp, and the H4 all electron case should have the inputs for the source quantum chemistry code. At least one set of GAMESS inputs is needed. For splines/plane waves we include man…
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Hey there
First of all, great job on this project. I don't want be a pedant, and I realize this is an _introduction_ to _chemistry_ and not a graduate level particle physics course, but when you brin…
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Dear All,
I am querying for status to be successful (status == successful) in my workflow to print results. But I found that for some reason instead of status == successful, it is writing status ==…