Better error message when using PSDA and wf_diag

[xorJane]

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]

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]

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]

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.

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Alfredo