From 02b1aaf774b331fef9b8f8d909fa4769580b26fa Mon Sep 17 00:00:00 2001 From: Raff-physics Date: Fri, 4 Oct 2024 13:19:57 +0000 Subject: [PATCH] Solved a small issue where there was a conflict between the old and new version of a helper function in the kkr_STM --- aiida_kkr/workflows/kkr_STM.py | 15 +++++++++++---- 1 file changed, 11 insertions(+), 4 deletions(-) diff --git a/aiida_kkr/workflows/kkr_STM.py b/aiida_kkr/workflows/kkr_STM.py index c7945b5f..75d4432c 100644 --- a/aiida_kkr/workflows/kkr_STM.py +++ b/aiida_kkr/workflows/kkr_STM.py @@ -342,7 +342,6 @@ def impurity_cluster_evaluation(self): if _VERBOSE_: from time import time - # measure time at start t_start = time() @@ -439,6 +438,12 @@ def get_scanning_positions(self, host_remote): # TODO: improve the validity check generate_scan_positions = False + if _VERBOSE_: + if generate_scan_positions: + self.report('The scanning positions have been given by the user') + else: + self.repotr('The scanning positions were automatically generated') + if generate_scan_positions: # Information of the host structure @@ -446,11 +451,13 @@ def get_scanning_positions(self, host_remote): # We now want to iterate over several in-plane positions. # These are the number of vectors in which we want to move the STM tip. - x = self.inputs.tip_position['nx'] - y = self.inputs.tip_position['ny'] + nx = self.inputs.tip_position['nx'] + ny = self.inputs.tip_position['ny'] # Path creation step. (The the identity operator is present, but will be excluded) - unused_pos, used_pos = tools_STM_scan.lattice_generation(x, y, symm_matrices, struc_info['plane_vectors']) + unused_pos, used_pos = tools_STM_scan.lattice_generation( + symm_matrices, struc_info['plane_vectors'], 0, 0, nx, ny + ) # Since the combine tools use the element already in the units of da and db, we use a helper function # to have the indices of the linear combination of the used position vectors in the base of the Bravais lattice.