diff --git a/python/vasp/plotools.py b/python/vasp/plotools.py index eb229b7a..ac67e96e 100644 --- a/python/vasp/plotools.py +++ b/python/vasp/plotools.py @@ -86,7 +86,7 @@ def generate_plo(conf_pars, el_struct): pgroups = [] for gr_par in conf_pars.groups: - pgroup = ProjectorGroup(gr_par, pshells, eigvals, el_struct.ferw) + pgroup = ProjectorGroup(gr_par, pshells, eigvals) pgroup.orthogonalize() print "Density matrix:" dm, ov = pshells[pgroup.ishells[0]].density_matrix(el_struct) diff --git a/python/vasp/proj_group.py b/python/vasp/proj_group.py index dc95b41d..766d1db7 100644 --- a/python/vasp/proj_group.py +++ b/python/vasp/proj_group.py @@ -24,7 +24,7 @@ class ProjectorGroup: - eigvals (numpy.array) : array of KS eigenvalues """ - def __init__(self, gr_pars, shells, eigvals, ferw): + def __init__(self, gr_pars, shells, eigvals): """ Constructor """ diff --git a/python/vasp/test/_proj_group/test_block_map.py b/python/vasp/test/_proj_group/test_block_map.py index e72af292..d09062ac 100644 --- a/python/vasp/test/_proj_group/test_block_map.py +++ b/python/vasp/test/_proj_group/test_block_map.py @@ -61,7 +61,7 @@ class TestBlockMap(mytest.MyTestCase): for sh_par in self.pars.shells: shells.append(ProjectorShell(sh_par, self.mock_plo, self.mock_proj_params, 0)) - proj_gr = ProjectorGroup(self.pars.groups[0], shells, self.mock_eigvals, 0) + proj_gr = ProjectorGroup(self.pars.groups[0], shells, self.mock_eigvals) proj_gr.normion = False block_maps, ndim = proj_gr.get_block_matrix_map() @@ -85,7 +85,7 @@ class TestBlockMap(mytest.MyTestCase): for sh_par in self.pars.shells: shells.append(ProjectorShell(sh_par, self.mock_plo, self.mock_proj_params, 0)) - proj_gr = ProjectorGroup(self.pars.groups[0], shells, self.mock_eigvals, 0) + proj_gr = ProjectorGroup(self.pars.groups[0], shells, self.mock_eigvals) proj_gr.normion = True block_maps, ndim = proj_gr.get_block_matrix_map() diff --git a/python/vasp/test/_proj_group/test_one_site.py b/python/vasp/test/_proj_group/test_one_site.py index 7d1ea2ef..87b4023a 100644 --- a/python/vasp/test/_proj_group/test_one_site.py +++ b/python/vasp/test/_proj_group/test_one_site.py @@ -35,10 +35,9 @@ class TestProjectorGroup(mytest.MyTestCase): efermi = vasp_data.doscar.efermi self.eigvals = vasp_data.eigenval.eigs - efermi - ferw = vasp_data.eigenval.ferw self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0) - self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals, ferw) + self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals) # Scenario 1 def test_ortho(self): diff --git a/python/vasp/test/_proj_group/test_select_bands.py b/python/vasp/test/_proj_group/test_select_bands.py index 55a37d6c..4d4fff7c 100644 --- a/python/vasp/test/_proj_group/test_select_bands.py +++ b/python/vasp/test/_proj_group/test_select_bands.py @@ -36,10 +36,9 @@ class TestSelectBands(mytest.MyTestCase): efermi = vasp_data.doscar.efermi self.eigvals = vasp_data.eigenval.eigs - efermi - ferw = vasp_data.eigenval.ferw self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0) - self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals, ferw) + self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals) # Scenario 1 def test_correct(self): diff --git a/python/vasp/test/_proj_group/test_two_site.py b/python/vasp/test/_proj_group/test_two_site.py index de7cca84..b4c1f025 100644 --- a/python/vasp/test/_proj_group/test_two_site.py +++ b/python/vasp/test/_proj_group/test_two_site.py @@ -37,10 +37,9 @@ class TestProjectorGroupTwoSite(mytest.MyTestCase): efermi = vasp_data.doscar.efermi self.eigvals = vasp_data.eigenval.eigs - efermi - ferw = vasp_data.eigenval.ferw self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0) - self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals, ferw) + self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals) # Scenario 1 def test_ortho(self): diff --git a/python/vasp/test/_proj_shell/test_projshells.py b/python/vasp/test/_proj_shell/test_projshells.py index 2c665921..a8231323 100644 --- a/python/vasp/test/_proj_shell/test_projshells.py +++ b/python/vasp/test/_proj_shell/test_projshells.py @@ -37,11 +37,10 @@ class TestProjectorShell(mytest.MyTestCase): efermi = vasp_data.doscar.efermi eigvals = vasp_data.eigenval.eigs - efermi - ferw = vasp_data.eigenval.ferw emin, emax = self.pars.groups[0]['ewindow'] self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0) - self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], eigvals, ferw) + self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], eigvals) # Scenario 1 def test_example(self):