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QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
http://www.qmcpack.org
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Three-body Jastrow is not supported with the momentum distribution #464

Closed kylanpaa closed 6 years ago

kylanpaa commented 7 years ago

Runs with three-body Jastrow and the momentum distribution estimator result in "Fatal Error. Aborting at OrbitalBase::get_ratios is not implemented by OrbitalBase".

Inputs and outputs are given in the zip-file. The file pwscf.pwscf.h5 can be either recreated with the scf.in or copied from eos (location in the readme.txt).

J3_nofk_issue.zip

prckent commented 7 years ago

Is anyone already familiar with how this functionality differs from the already implemented functionality? One part of the difference should be that for this kind of estimator we need ratios with a least one set of coordinates that are not electron positions, "virtual particles".

jngkim commented 7 years ago

It uses 0-th electron as an active electron and compute ratios. All the elements are in place and just have to be put together.

On Fri, Nov 3, 2017 at 1:36 PM, Paul R. C. Kent notifications@github.com wrote:

Is anyone already familiar with how this functionality differs from the already implemented functionality? One part of the difference should be that for this kind of estimator we need ratios with a least one set of coordinates that are not electron positions, "virtual particles".

— You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub https://github.com/QMCPACK/qmcpack/issues/464#issuecomment-341820410, or mute the thread https://github.com/notifications/unsubscribe-auth/AJCzBll4Jdjf0hxklz6QgogJEu7X35qPks5sy3lggaJpZM4QRf89 .

ye-luo commented 7 years ago

@prckent You might noticed that there is a initial VirtualParticleSet implementation but not connected. I have reworked it in order to be used by NLPP evaluation and estimator needs. For the moment, I only cleaned up the class for minimal creation cost. The computation part has been not started yet and it will not appear soon, at least after new year and probably I will target SoA first. For the current needs, the optimal way is just implement the missing function get_ratios with minimal effort for AoS.

prckent commented 7 years ago

Lets discuss prioritization offline. Ilkka needs this for science soon.

ye-luo commented 6 years ago

Addressed by #611