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LCPQ / quantum_package

Set of quantum chemistry programs and libraries
https://quantumpackage.github.io/qp2/
GNU General Public License v2.0
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Added ability to save iterations for fci_zmq plugin #202

Closed madgal closed 7 years ago

madgal commented 7 years ago

Created keyword "iterative" in the ezfio under the Full_CI_ZMQ plugin with a default of FALSE. If "iterative=TRUE" the number of determinants (n_det_iter), variational energy (energy_iter), and variational energy +pt2 (energybefore_pt2_iter) are saved at each iteration in files under the full_ci_zmq directory.

In the Full_CI_ZMQ plugin directory Modified EZFIO.cfg to include these updates. Modified fci_zmq.irp.f to include calls to the new subroutine fci_iterations.irp.f. Created fci_iterations.irp.f to store the results at all iterations

TApplencourt commented 7 years ago

@scemama @madgal is the summer student of Anouar. In QP, She is working on the storage of the Energy of each iteration. It's little tricky to do it cleanly. I guess the next-pull request will be perfect, need some litle bug fix.

scemama commented 7 years ago

Ok! Good luck to her!

Le 22 juin 2017 00:12:06 GMT+02:00, Thomas Applencourt notifications@github.com a écrit :

@scemama @madgal is the summer student of Anouar. In QP, She is working on the storage of the Energy of each iteration. It's little tricky to do it cleanly. I guess the next-pull request will be perfect, need some litle bug fix.

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