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LLNL / qball

Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
GNU General Public License v3.0
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Better error message when using PSDA and wf_diag #12

Open xorJane opened 8 years ago

xorJane commented 8 years ago

When wavefunction dynamics are governed by preconditioned steepest descent with Anderson acceleration (PSDA) and the user tries to diagonalize the wavefunctions, i.e. when the input script includes the lines

set wf_dyn PSDA set wf_diag true

the following error message is returned:

<ERROR> BOSampleStepper: PSDA unstable with empty states and nite = 0. </ERROR> <ERROR> BOSampleStepper: Increase nite or use wf_dyn = PSD. </ERROR>

PSDA is stable when set wf_diag true is removed from the input script, but the current error message doesn't reflect this.

alfC commented 8 years ago

If there are empty states, wf_diag (or its side effects) is implicitly true, so in effect the warning (if correct) should be the same.

On Sun, Nov 6, 2016 at 4:42 PM, Jane Herriman notifications@github.com wrote:

When wavefunction dynamics are governed by preconditioned steepest descent with Anderson acceleration (PSDA) and the user tries to diagonalize the wavefunctions, i.e. when the input script includes the lines

set wf_dyn PSDA set wf_diag true

the following error message is returned:

BOSampleStepper: PSDA unstable with empty states and nite = 0. BOSampleStepper: Increase nite or use wf_dyn = PSD.

PSDA is stable when set wf_diag true is removed from the input script, but the current error message doesn't reflect this.

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Alfredo Correa, Ph.D.

Condensed Matter and Materials Division Lawrence Livermore National Laboratory

xorJane commented 8 years ago

That's fair. I'm concerned about the case where the system does not have empty states and the resulting error message could be confusing. I'll just include additional information.

alfC commented 8 years ago

Yes, if the system doesn't have empty states and the warning appears it would be confusing.

On Sun, Nov 6, 2016 at 5:04 PM, Jane Herriman notifications@github.com wrote:

That's fair. I'm concerned about the case where the system does not have empty states and the resulting error message could be confusing. I'll just add additional information.

— You are receiving this because you commented. Reply to this email directly, view it on GitHub https://github.com/LLNL/qball/issues/12#issuecomment-258726208, or mute the thread https://github.com/notifications/unsubscribe-auth/ACMfYGUSxcxJ_RSLiw1o8SfnzpBcZVciks5q7nkYgaJpZM4Kqvmt .

Alfredo