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A number of wavefunction parameters do not get saved during optimization (CI coeff, orbital rotations)
The current scheme updates XML nodes in `QMCCostFunctionBase::updateXmlNodes`. That function …
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I'm trying to use the orbitals from one SCF as the guess for computations on similar structures. I'm trying to follow this procedure: [https://psicode.org/psi4manual/master/scf.html#restarting-the-scf…
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Hi,
I noticed the pyzfs package is based on wavefunction analysis, hence I post my following question relevant to wavefunction analysis. See following for more info.
See the notes from [here](ht…
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I've seen a few forum topics about users with a `wfn` file wanting to use those orbitals from one computation wanting to reuse those orbitals for a different computation. Example: [here](http://forum.…
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Hi,
I'm trying to visualize some wavefunctions inside a crystal, and other related things. Now the issue I'm running into is that these wavefunctions are defined on a grid, which is spanned by the …
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When using the `wavefunction` feature of the QVM (from pyQuil), sending the empty program returns a wavefunction array of length 1 (`array([1.+0.j])`), but sending the program `I 0` returns a wavefunc…
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We've been trying to reproduce VASP's internal calculations of optical transition matrix elements - that's not what we really want, but just to convince ourselves that we have the right wavefunctions.…
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The bug can be replicated as follows:
1. Perform a ground state and real time evolution, with more than 1 time step in real time evolution. Retrieve the wfc_ev_0 and wfc_evi_0 wavefunctions and creat…
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Use external program to generate initial orbitals.
To do this definitions of wavefunction files is needed. [DGrid](https://www2.cpfs.mpg.de/~kohout/dgrid.html) is a good starting point for searchin…
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When initializing the particle positions in `Metropolis.run_metropolis()`, test that the inter-particle positions are larger than `a` instead of testing that the wavefunction is larger than some &epsi…