From 394b23aaccd5b4d46242f3a8aa252b5296fef211 Mon Sep 17 00:00:00 2001 From: Jerome Jackson Date: Thu, 15 Feb 2024 13:28:57 +0000 Subject: [PATCH] correct nnkp logic --- src/library_interface.F90 | 3 ++- src/wannier_prog.F90 | 2 ++ test-suite/tests/userconfig | 2 +- 3 files changed, 5 insertions(+), 2 deletions(-) diff --git a/src/library_interface.F90 b/src/library_interface.F90 index b2a240410..2f96ba46c 100644 --- a/src/library_interface.F90 +++ b/src/library_interface.F90 @@ -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 diff --git a/src/wannier_prog.F90 b/src/wannier_prog.F90 index 1166482bc..e4240d1b9 100644 --- a/src/wannier_prog.F90 +++ b/src/wannier_prog.F90 @@ -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, & diff --git a/test-suite/tests/userconfig b/test-suite/tests/userconfig index bced63419..9df9c47e2 100644 --- a/test-suite/tests/userconfig +++ b/test-suite/tests/userconfig @@ -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'),