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24 jan 2024
Computation of spin polarized MJWC for non-relativistic ground state
Update elf.f90

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27 November 2023
1. Computation of hermaprodite Wannier centres(HWC) localized along a given direction from Berry phase (step 6a)
2. Computation of maximally joint Wnnier centres(MJWC) in three dimensions from Berry phase (step 6b)
Look for updates for 6a and 6b in pages : Scopes of computation | How to compute | Download
Update the following codes.
elf.f90, pp.periodic.spinpol.f90, sub_bphase.f90, sub_zvalplot.f90

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20 june 2023
sub_mbo.f90 and elf.f90 have been updated to plot real space distribution of MBO per pair of orbitals in 3D.

To generate the MBO distribution pp.x need to be executed after calculation of BO using the pp.periodic.spinpol.f90 as per the previous update.


Update the following codes.
elf.f90, pp.periodic.spinpol.f90, sub_mbo.f90
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10 May 2023
pp.periodic.spinpol.f90 has been updated to include a new subroutine sub_mbo.f90
New addition: Energy density plot for MBO and the net-overlap-population(Q_AB).
 All Coulson and Mayer BO related calculations has been seperated out in the new subroutine.
Related key words have been simplified. Check in the input descriptiton page.
Update the following codes.
pp.periodic.spinpol.f90, sub_mbo.f90
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Last update


03-04-2023
elf.f90 has been updated to include HAO/MLWF for isolated atoms/systems.
jointdia.f90 added. Needs eispack to compile. For details see page : HAO construction.
sub_input_qe.f90 has been updated to allow ecutrho > 4*ecutwfc in scf.


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