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Modification needed for SAWF in Wannier library mode. #342

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Modification needed for SAWF in Wannier library mode. #342

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Modification needed for SAWF in Wannier library mode.
sponce24 Sep 2, 2020
723aa4a
Allow for SLWF for all the WF
sponce24 Sep 2, 2020
256b864
Merge branch 'develop' into develop
jryates Sep 28, 2020
e61ce19
Merge branch 'develop' into develop
jryates Jul 22, 2021
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2 changes: 1 addition & 1 deletion src/parameters.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -827,7 +827,7 @@ subroutine param_read()
if (slwf_num .gt. num_wann .or. slwf_num .lt. 1) then
call io_error('Error: slwf_num must be an integer between 1 and num_wann')
end if
if (slwf_num .lt. num_wann) selective_loc = .true.
if (slwf_num .lt. num_wann + 1) selective_loc = .true.
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Hi @sponce24 can you explain this change? I think selective_loc is meant to be set if only some of the WFs are selectively localised? @VVitale maybe can also comment

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Hi @sponce24 @giovannipizzi and @hjunlee, apologies for the very late reply. As I mentioned in #287, you should not be able to arbitrarly fix "all" centers of the Wannier functions and expect this to work for an isolate manifold with number of bands = number of WFs, since the vectorial sum of the centers is a gauge invariant quantity (modulo a lattice vector). Whether this is possible for entangled bands, I am not really sure...

end if

slwf_constrain = .false.
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3 changes: 3 additions & 0 deletions src/wannier_lib.F90
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Expand Up @@ -245,6 +245,7 @@ subroutine wannier_run(seed__name, mp_grid_loc, num_kpts_loc, &
use w90_transport
use w90_comms, only: my_node_id, num_nodes, &
comms_array_split, comms_scatterv
use w90_sitesym, only: sitesym_read

implicit none

Expand Down Expand Up @@ -359,6 +360,8 @@ subroutine wannier_run(seed__name, mp_grid_loc, num_kpts_loc, &
!~ ! Check Mmn(k,b) is symmetric in m and n for gamma_only case
!~ if (gamma_only) call overlap_check_m_symmetry()

! We need to read the .dmn file for later use in overlap_project
if (lsitesymmetry) call sitesym_read()
if (disentanglement) then
have_disentangled = .false.
call dis_main()
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