lp:~dikan.va/siesta/edens

Created by Vladimir Dikan on 2018-07-11 and last modified on 2018-09-18
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Owner:
Vladimir Dikan
Project:
Siesta
Status:
Development

Recent revisions

712. By Vladimir Dikan 11 hours ago

interstitial

711. By Vladimir Dikan on 2018-09-03

dfhscf poison vmat rhooda

710. By Vladimir Dikan on 2018-08-30

more comments around dhscf

709. By Vladimir Dikan on 2018-08-28

rhoofd linked

708. By Vladimir Dikan on 2018-08-23

rough description of dhscf procedure

707. By Vladimir Dikan on 2018-08-22

Comments in modules around dhscf

706. By Vladimir Dikan on 2018-07-12

cherry-pick: switched to official ford 6.0.0

705. By Vladimir Dikan on 2018-07-11

merge ford into trunk-edens

704. By Alberto Garcia on 2018-06-19

Use ebs_density internal routine in dhscf

703. By Alberto Garcia on 2018-06-18

Carry out Ebs-density calculation in dhscf

If the fdf incantation

  save-ebs-density T

is used, the program will write a file SystemLabel.EBS (and possibly
other netCDF files) containing the band-structure energy density (just
the density weighted by the eigenvalues of each wavefunction, and
computed by using the energy-density matrix instead of the
density-matrix).

The calculations are carried out in dhscf, as it is the natural place,
even though it is getting too big and its functionality should be
streamlined.

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