diff --git a/python/converters/vasp/python/main.py b/python/converters/vasp/python/main.py index 348b092b..b7dcc6ba 100644 --- a/python/converters/vasp/python/main.py +++ b/python/converters/vasp/python/main.py @@ -23,5 +23,7 @@ if __name__ == '__main__': pars.parse_input() vasp_data = vaspio.VaspData(vasp_dir) el_struct = ElectronicStructure(vasp_data) - pshells, pgroups = generate_ortho_plos(pars, el_struct) - plo_output(pars, pshells, pgroups, el_struct) + pshells, pgroups = generate_plo(pars, el_struct) + for gr in pgroups: + gr.orthogonalize() + plo_output(pshells, pgroups, el_struct) diff --git a/python/converters/vasp/python/plotools.py b/python/converters/vasp/python/plotools.py index 1593c9ca..97db6e07 100644 --- a/python/converters/vasp/python/plotools.py +++ b/python/converters/vasp/python/plotools.py @@ -349,10 +349,10 @@ class ProjectorShell: ################################################################################ # -# generate_ortho_plos +# generate_plos # ################################################################################ -def generate_ortho_plos(conf_pars, el_struct): +def generate_plo(conf_pars, el_struct): """ Parameters ---------- @@ -379,7 +379,7 @@ def generate_ortho_plos(conf_pars, el_struct): pgroups = [] for gr_par in conf_pars.groups: pgroup = ProjectorGroup(gr_par, pshells, eigvals, el_struct.ferw) - pgroup.orthogonalize() +# pgroup.orthogonalize() pgroups.append(pgroup) return pshells, pgroups @@ -391,7 +391,7 @@ def generate_ortho_plos(conf_pars, el_struct): # ################################################################################ # TODO: k-points with weights should be stored once and for all -def plo_output(conf_pars, pshells, pgroups, el_struct): +def plo_output(pshells, pgroups, el_struct): """ Outputs PLO groups into text files.