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Code Issues Releases Wiki Activity

Removed a redundant dependency of ProjectorGroup on 'ferw'

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This commit is contained in:
Oleg E. Peil 2015-11-19 16:01:05 +01:00
parent 5585e81f7d
commit b85b62d693
7 changed files with 8 additions and 12 deletions
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2
python/vasp/plotools.py
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@ -86,7 +86,7 @@ def generate_plo(conf_pars, el_struct):
pgroups = [] pgroups = []
for gr_par in conf_pars.groups: for gr_par in conf_pars.groups:
pgroup = ProjectorGroup(gr_par, pshells, eigvals, el_struct.ferw) pgroup = ProjectorGroup(gr_par, pshells, eigvals)
pgroup.orthogonalize() pgroup.orthogonalize()
print "Density matrix:" print "Density matrix:"
dm, ov = pshells[pgroup.ishells[0]].density_matrix(el_struct) dm, ov = pshells[pgroup.ishells[0]].density_matrix(el_struct)

2
python/vasp/proj_group.py
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@ -24,7 +24,7 @@ class ProjectorGroup:
- eigvals (numpy.array) : array of KS eigenvalues - eigvals (numpy.array) : array of KS eigenvalues
""" """
def __init__(self, gr_pars, shells, eigvals, ferw): def __init__(self, gr_pars, shells, eigvals):
""" """
Constructor Constructor
""" """

4
python/vasp/test/_proj_group/test_block_map.py
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@ -61,7 +61,7 @@ class TestBlockMap(mytest.MyTestCase):
for sh_par in self.pars.shells: for sh_par in self.pars.shells:
shells.append(ProjectorShell(sh_par, self.mock_plo, self.mock_proj_params, 0)) 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 proj_gr.normion = False
block_maps, ndim = proj_gr.get_block_matrix_map() block_maps, ndim = proj_gr.get_block_matrix_map()
@ -85,7 +85,7 @@ class TestBlockMap(mytest.MyTestCase):
for sh_par in self.pars.shells: for sh_par in self.pars.shells:
shells.append(ProjectorShell(sh_par, self.mock_plo, self.mock_proj_params, 0)) 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 proj_gr.normion = True
block_maps, ndim = proj_gr.get_block_matrix_map() block_maps, ndim = proj_gr.get_block_matrix_map()

3
python/vasp/test/_proj_group/test_one_site.py
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@ -35,10 +35,9 @@ class TestProjectorGroup(mytest.MyTestCase):
efermi = vasp_data.doscar.efermi efermi = vasp_data.doscar.efermi
self.eigvals = vasp_data.eigenval.eigs - 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_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 # Scenario 1
def test_ortho(self): def test_ortho(self):

3
python/vasp/test/_proj_group/test_select_bands.py
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@ -36,10 +36,9 @@ class TestSelectBands(mytest.MyTestCase):
efermi = vasp_data.doscar.efermi efermi = vasp_data.doscar.efermi
self.eigvals = vasp_data.eigenval.eigs - 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_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 # Scenario 1
def test_correct(self): def test_correct(self):

3
python/vasp/test/_proj_group/test_two_site.py
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@ -37,10 +37,9 @@ class TestProjectorGroupTwoSite(mytest.MyTestCase):
efermi = vasp_data.doscar.efermi efermi = vasp_data.doscar.efermi
self.eigvals = vasp_data.eigenval.eigs - 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_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 # Scenario 1
def test_ortho(self): def test_ortho(self):

3
python/vasp/test/_proj_shell/test_projshells.py
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@ -37,11 +37,10 @@ class TestProjectorShell(mytest.MyTestCase):
efermi = vasp_data.doscar.efermi efermi = vasp_data.doscar.efermi
eigvals = vasp_data.eigenval.eigs - efermi eigvals = vasp_data.eigenval.eigs - efermi
ferw = vasp_data.eigenval.ferw
emin, emax = self.pars.groups[0]['ewindow'] 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_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 # Scenario 1
def test_example(self): def test_example(self):