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Added implementation for NORMION = True

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The mapping for NORMION = True has been implemented.
Also, the orthogonalization loop has been fixed. First of all,
orthogonalization should be done separately for each block map 'bl_map'.
Second, one has to take into account that the orbital dimensions of the
block matrix can vary from block to block. To make that the overlap
matrix is non-singular one, thus, has to pass to
'orthogonalize_projector_matrix()' only a view of a submatrix of 'pmat'
corresponding to the current block.

Two tests to check the simplest cases have been added.
This commit is contained in:
Oleg E. Peil 2015-11-19 12:11:55 +01:00
parent b3e1dd915a
commit c426946803
4 changed files with 76 additions and 6 deletions
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21
python/vasp/proj_group.py
View File

@ -138,8 +138,19 @@ class ProjectorGroup:
# Determine the dimension of the projector matrix
# and map the blocks to the big matrix
if self.normion:
# TODO: add the case of 'normion = True'
raise NotImplementedError("'NORMION = True' is not yet implemented")
block_maps = []
ndim = 0
for ish in self.ishells:
_shell = self.shells[ish]
nion, ns, nk, nlm, nb_max = _shell.proj_win.shape
ndim = max(ndim, nlm)
for ion in xrange(nion):
i1_bl = 0
i2_bl = nlm
block = {'bmat_range': (i1_bl, i2_bl)}
block['shell_ion'] = (ish, ion)
bl_map = [block]
block_maps.append(bl_map)
else:
block_maps = []
@ -165,17 +176,17 @@ class ProjectorGroup:
for ik in xrange(nk):
nb = self.ib_win[ik, isp, 1] - self.ib_win[ik, isp, 0] + 1
# Combine all projectors of the group to one block projector
p_mat[:, :] = 0.0j # !!! Clean-up from the last k-point!
for bl_map in block_maps:
p_mat[:, :] = 0.0j # !!! Clean-up from the last k-point and block!
for ibl, block in enumerate(bl_map):
i1, i2 = block['bmat_range']
ish, ion = block['shell_ion']
shell = self.shells[ish]
p_mat[i1:i2, :nb] = shell.proj_win[ion, isp, ik, :nlm, :nb]
# Now orthogonalize the obtained block projector
p_orth, overl, eig = self.orthogonalize_projector_matrix(p_mat)
ibl_max = i2
p_orth, overl, eig = self.orthogonalize_projector_matrix(p_mat[:ibl_max, :nb])
# Distribute projectors back using the same mapping
for bl_map in block_maps:
for ibl, block in enumerate(bl_map):
i1, i2 = block['bmat_range']
ish, ion = block['shell_ion']

22
python/vasp/test/_proj_group/projortho_normion.out Normal file
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@ -0,0 +1,22 @@
density matrix: [[[[ 0.53073815 0.00000001 -0. -0.00000002 0. ]
[ 0.00000001 0.53074869 0. 0.00000002 -0.00000001]
[-0. 0. 0.54606387 -0. -0.0000001 ]
[-0.00000002 0.00000002 -0. 0.5308456 -0. ]
[ 0. -0.00000001 -0.0000001 -0. 0.54513241]]
[[ 0.53004807 0.00000002 0. 0.00000001 -0. ]
[ 0.00000002 0.53003083 0. -0.00000001 -0. ]
[ 0. 0. 0.54606372 0. 0.00000009]
[ 0.00000001 -0.00000001 0. 0.52993693 0. ]
[-0. -0. 0.00000009 0. 0.54513254]]]]
overlap matrix: [[[[ 1. -0. -0. -0. -0.]
[-0. 1. 0. 0. -0.]
[-0. 0. 1. 0. -0.]
[-0. 0. 0. 1. 0.]
[-0. -0. -0. 0. 1.]]
[[ 1. 0. -0. 0. 0.]
[ 0. 1. 0. -0. -0.]
[-0. 0. 1. -0. 0.]
[ 0. -0. -0. 1. -0.]
[ 0. -0. 0. -0. 1.]]]]

18
python/vasp/test/_proj_group/test_one_site.py
View File

@ -24,6 +24,7 @@ class TestProjectorGroup(mytest.MyTestCase):
Scenarios:
- **test** that orthogonalization is correct
- **test** that NORMION = True gives the same result
"""
def setUp(self):
conf_file = _rpath + 'example.cfg'
@ -55,4 +56,21 @@ class TestProjectorGroup(mytest.MyTestCase):
expected_file = _rpath + 'projortho.out'
self.assertFileEqual(testout, expected_file)
# Scenario 2
def test_ortho_normion(self):
self.proj_gr.normion = True
self.proj_gr.orthogonalize()
dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
testout = _rpath + 'projortho.out.test'
with open(testout, 'wt') as f:
f.write("density matrix: %s\n"%(dens_mat))
f.write("overlap matrix: %s\n"%(overl))
self.assertEqual(overl, np.eye(5))
expected_file = _rpath + 'projortho.out'
self.assertFileEqual(testout, expected_file)

21
python/vasp/test/_proj_group/test_two_site.py
View File

@ -25,7 +25,8 @@ class TestProjectorGroupTwoSite(mytest.MyTestCase):
ProjectorGroup(sh_pars, proj_raw)
Scenarios:
- **test** that orthogonalization is correct
- **test** that orthogonalization with NORMION = False is correct
- **test** that orthogonalization with NORMION = True is correct
"""
def setUp(self):
conf_file = _rpath + 'example_two_site.cfg'
@ -58,4 +59,22 @@ class TestProjectorGroupTwoSite(mytest.MyTestCase):
expected_file = _rpath + 'projortho_2site.out'
self.assertFileEqual(testout, expected_file)
# Scenario 2
def test_ortho_normion(self):
self.proj_gr.normion = True
self.proj_gr.orthogonalize()
dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
testout = _rpath + 'projortho_normion.out.test'
with open(testout, 'wt') as f:
f.write("density matrix: %s\n"%(dens_mat))
f.write("overlap matrix: %s\n"%(overl))
self.assertEqual(overl[0, 0, ...], np.eye(5))
self.assertEqual(overl[0, 1, ...], np.eye(5))
expected_file = _rpath + 'projortho_normion.out'
self.assertFileEqual(testout, expected_file)