Scopes of computation   |  How to compute   |  Latest update   |  Download   


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9 Sept 2024
Construction of pure pseudo-orbs from degenerate HAOs are finally free of using the confining orientational templates.

Update pure.f90 and hybridize.f90 from download page. The codes are under 2b listed withing optional extension.

Need zgetri and zgesvd to compile

See the compilation and sample input under item 2b under How to compute. ----------------------------------------------------------------------
19 Aug 2024
Calculation of MBO density has been parallelized.
Download mbodensity.f90 under item 5a in download page.

Compile : $mpif90 -o a.out mbodensity.f90
Note that it is not a subroutine. It is stand alone code which uses outputs generated by plot...exe run.
Update(must) sub_mbo.f90 under item 5a in download page.
Submit job in parallel to a.out using jobscript as done for pw.x

NOTE: A new keyword has been introduced : mbo_plot_range
mbo_plot_range n1 n2 n3 will plot MBO density in supercell -nj to +nj in j direction (j=1,2,3 : x,y,z)
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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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