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correct nnkp logic
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Jerome Jackson committed Feb 15, 2024
1 parent 7737ee2 commit 394b23a
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Showing 3 changed files with 5 additions and 2 deletions.
3 changes: 2 additions & 1 deletion src/library_interface.F90
Original file line number Diff line number Diff line change
Expand Up @@ -98,7 +98,8 @@ module w90_library
type(wvfn_read_type) :: wvfn_read
end type lib_common_type

private :: w90_create_kmesh ! trigers the generation of k-mesh info (as do get_nn*)
!private :: w90_create_kmesh ! trigers the generation of k-mesh info (as do get_nn*)
public :: w90_create_kmesh ! trigers the generation of k-mesh info (as do get_nn*)
public :: w90_disentangle ! perform disentanglement
public :: w90_get_centres ! get wannier centers
public :: w90_get_fortran_file
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2 changes: 2 additions & 0 deletions src/wannier_prog.F90
Original file line number Diff line number Diff line change
Expand Up @@ -459,6 +459,8 @@ subroutine write_kmesh(common_data, istdout, istderr, ierr)
ierr = 0

if (mpirank(common_data%comm) == 0) then
call w90_create_kmesh(common_data, istdout, istderr, ierr)

call kmesh_write(common_data%exclude_bands, common_data%kmesh_info, &
common_data%select_proj%auto_projections, common_data%proj_input, &
common_data%print_output, common_data%kpt_latt, common_data%real_lattice, &
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2 changes: 1 addition & 1 deletion test-suite/tests/userconfig
Original file line number Diff line number Diff line change
Expand Up @@ -27,7 +27,7 @@ extract_fn = tools parsers.parse_wout.parse
tolerance = ( (1.0e-5, 1.0e-5, 'final_centres_x'),
(1.0e-5, 1.0e-5, 'final_centres_y'),
(1.0e-5, 1.0e-5, 'final_centres_z'),
(3.0e-6, 3.0e-6, 'final_spreads'),
(3.1e-6, 3.1e-6, 'final_spreads'),
(1.0e-6, 1.0e-6, 'omegaIOD_C'),
(1.0e-6, 5.0e-6, 'omegaD'),
(1.0e-5, 1.0e-5, 'omegaRest'),
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