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Generating two-body MBPT integrals repeatedly fails to find required Slater integrals when Breit interaction is included. AMBiT generates an enormous number of error messages of the form:
SlaterInt…
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It seems use some points and their data on borehole, and then in spatial interpolation construct the signed distance filed, and then create the mesh?
![1](https://user-images.githubusercontent.com/10…
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*Issue migrated from trac ticket # 199*
**component:** ptc_module | **priority:** major
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#### 2013-03-28 11:39:34: ewen.hamish.maclean commented
date: 2013.03.28
I have seen that on applying the…
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In section 1.7 variable there are the following definitions in order:
twiss: T = −ct, [m]
summ: ORBIT5 The T (= ct, [m]) component of the closed orbit.
track: T = −c∆t, [m]
The correct one sh…
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I pulled the latest code. I'm running on minion so I'm using the database files and config files that come with master.
```
from nrutils import scsearch,gwylm
A = scsearch(precessing=True,q=[3,6]…
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The variable ejf0v is used, but not updated, in the solenoid kick blocks kickvso1 and kickvso2
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Hello,
Thank you for the nice software.
I am now simulating the code.
I would like to increase the value of "n_stop (# maximum multipolar expansion order)" to be 100 or more.
When I do that, I…
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I tried to capture pairwise atomic interaction energy from both openmm and tinker for a system. The values of different types of energies were the same except the electrostatic energy comprised of mu…
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Hi,
Qchem provides a built in version of [libwfa](https://github.com/libwfa/libwfa), a tool for analyzing calculations, primarily excited states. When libwfa is activated (`state_analysis true` in …
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Going forward, unit tests will be needed to validate future modifications and implementations.