scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Made read_wannier_centers use l_unique_manifold

This commit is contained in:
Edward Linscott 2025-06-30 10:26:48 +02:00
parent b73e3e2229
commit a4840163a1
1 changed files with 7 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
KCW/src/interpolation.f90
View File

@ -312,7 +312,7 @@ CONTAINS
USE cell_base, ONLY : alat, bg
USE constants, ONLY : BOHR_RADIUS_ANGS
USE control_kcw, ONLY : seedname, have_empty, num_wann_occ, num_wann_emp, &
centers, use_ws_distance
centers, use_ws_distance, l_unique_manifold
USE io_global, ONLY : ionode_id
USE mp, ONLY : mp_bcast
USE mp_global, ONLY : intra_image_comm
@ -331,7 +331,11 @@ CONTAINS
IF ( ionode ) THEN
!
filename = trim(seedname)//'_centres.xyz'
nlines = num_wann_occ
if ( l_unique_manifold ) then
nlines = num_wann_occ + num_wann_emp
else
nlines = num_wann_occ
end if
!
50 INQUIRE( file=filename, exist=exst )
!
@ -372,7 +376,7 @@ CONTAINS
!
CLOSE( 100 )
!
IF ( have_empty .and. .not. check_emp ) THEN
IF ( have_empty .and. .not. check_emp .and. .not. l_unique_manifold) THEN
!
filename = trim(seedname)//'_emp_centres.xyz'
nlines = num_wann_emp