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Changed order of indices of 'proj_arr' array

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When a ProjectorShell is created it creates a view of the full
projector array with orbital 'ilm' and band 'ib' indices interchanged.
The reason for this is that this corresponds more naturally to the
definition of the projector P_{m\nu} and also allows for multiplications
of projector matrices without additional transposition.

The tests have been modified accordingly.
This commit is contained in:
Oleg E. Peil 2015-02-19 17:59:55 +01:00 committed by Michel Ferrero
parent a0e9d1a18e
commit 0c4e3ad006
3 changed files with 50 additions and 32 deletions
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16
python/converters/vasp/python/plotools.py
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@ -202,7 +202,7 @@ class ProjectorGroup:
i1_bl = i2_bl
bl_map[ish]['bmat_blocks'] = bmat_bl
ndim = i2
ndim = i2_bl
p_mat = np.zeros((ndim, nb_max), dtype=np.complex128)
for isp in xrange(ns):
for ik in xrange(nk):
@ -257,7 +257,9 @@ class ProjectorShell:
self.lm2 = (self.lorb+1)**2
# Pre-select a subset of projectors (this should be an array view => no memory is wasted)
self.proj_arr = proj_raw[self.ion_list, :, :, :, self.lm1:self.lm2]
# !!! This sucks but I have to change the order of 'ib' and 'ilm' indices here
# This should perhaps be done right after the projector array is read from PLOCAR
self.proj_arr = proj_raw[self.ion_list, :, :, :, self.lm1:self.lm2].transpose((0, 1, 2, 4, 3))
################################################################################
#
@ -274,9 +276,9 @@ class ProjectorShell:
# Set the dimensions of the array
nb_win = self.nb_max - self.nb_min + 1
nion, ns, nk, nbtot, nlm = self.proj_arr.shape
nion, ns, nk, nlm, nbtot = self.proj_arr.shape
# !!! Note that the order is changed below !!!
self.proj_win = np.zeros((nion, ns, nk, nb_win, nlm), dtype=np.complex128)
self.proj_win = np.zeros((nion, ns, nk, nlm, nb_win), dtype=np.complex128)
# Select projectors for a given energy window
ns_band = self.ib_win.shape[1]
@ -288,11 +290,7 @@ class ProjectorShell:
ib2 = self.ib_win[ik, is_b, 1] + 1
ib1_win = ib1 - self.nb_min
ib2_win = ib2 - self.nb_min
self.proj_win[:, isp, ik, ib1_win:ib2_win, :] = self.proj_arr[:, isp, ik, ib1:ib2, :]
# !!! This sucks but I have to change the order of 'ib' and 'ilm' indices here
# This should perhaps be done right after the projector array is read from PLOCAR
self.proj_win.transpose((0, 1, 2, 4, 3))
self.proj_win[:, isp, ik, :, ib1_win:ib2_win] = self.proj_arr[:, isp, ik, :, ib1:ib2]
def generate_ortho_plos(conf_pars, vasp_data):

60
python/converters/vasp/test/plotools/test_projgroups.py
View File

@ -17,39 +17,59 @@ class TestProjectorGroup(mytest.MyTestCase):
ProjectorGroup(sh_pars, proj_raw)
Scenarios:
- compare output for a correct input
- test output for a correct input
- test the output of 'orthogonalization()' (sanity check)
"""
def setUp(self):
conf_file = 'example.cfg'
self.pars = ConfigParameters(conf_file)
self.pars.parse_input()
self.vasp_data = vaspio.VaspData('./')
efermi = self.vasp_data.doscar.efermi
eigvals = self.vasp_data.eigenval.eigs - efermi
self.shells = [ProjectorShell(self.pars.shells[0], self.vasp_data.plocar.plo)]
self.proj_gr = ProjectorGroup(self.pars.groups[0], self.shells, eigvals)
# Scenario 1
def test_example(self):
conf_file = 'example.cfg'
pars = ConfigParameters(conf_file)
pars.parse_input()
print pars.groups
vasp_data = vaspio.VaspData('./')
efermi = vasp_data.doscar.efermi
eigvals = vasp_data.eigenval.eigs - efermi
shells = [ProjectorShell(pars.shells[0], vasp_data.plocar.plo)]
proj_gr = ProjectorGroup(pars.groups[0], shells, eigvals)
# proj_sh.select_projectors(ib_win, nb_min, nb_max)
#
testout = 'projgroups.out.test'
nion, ns, nk, nbtot, nlm = proj_gr.shells[0].proj_win.shape
nion, ns, nk, nlm, nbtot = self.proj_gr.shells[0].proj_win.shape
with open(testout, 'wt') as f:
f.write("pars: %s\n"%(pars.groups[0]))
f.write("pars: %s\n"%(self.pars.groups[0]))
for ion in xrange(nion):
for isp in xrange(ns):
for ik in xrange(nk):
ib1 = proj_gr.ib_win[ik, 0, 0]
ib2 = proj_gr.ib_win[ik, 0, 1]
ib1 = self.proj_gr.ib_win[ik, 0, 0]
ib2 = self.proj_gr.ib_win[ik, 0, 1]
f.write("%i %i\n"%(ib1, ib2))
for ib in xrange(ib2 - proj_gr.nb_min + 1):
for ib in xrange(ib2 - self.proj_gr.nb_min + 1):
for ilm in xrange(nlm):
p = proj_gr.shells[0].proj_win[ion, isp, ik, ib, ilm]
p = self.proj_gr.shells[0].proj_win[ion, isp, ik, ilm, ib]
f.write("%5i %s\n"%(ilm+1, p))
expected_file = 'projgroups.out'
# Scenario 2
def test_ortho(self):
self.proj_gr.orthogonalize()
testout = 'projortho.out.test'
nion, ns, nk, nlm, nbtot = self.proj_gr.shells[0].proj_win.shape
with open(testout, 'wt') as f:
f.write("pars: %s\n"%(self.pars.groups[0]))
for ion in xrange(nion):
for isp in xrange(ns):
for ik in xrange(nk):
ib1 = self.proj_gr.ib_win[ik, 0, 0]
ib2 = self.proj_gr.ib_win[ik, 0, 1]
f.write("%i %i\n"%(ib1, ib2))
for ib in xrange(ib2 - self.proj_gr.nb_min + 1):
for ilm in xrange(nlm):
p = self.proj_gr.shells[0].proj_win[ion, isp, ik, ilm, ib]
f.write("%5i %s\n"%(ilm+1, p))
expected_file = 'projortho.out'
self.assertFileEqual(testout, expected_file)

4
python/converters/vasp/test/plotools/test_projshells.py
View File

@ -37,7 +37,7 @@ class TestProjectorShell(mytest.MyTestCase):
proj_sh.select_projectors(ib_win, nb_min, nb_max)
testout = 'projshells.out.test'
nion, ns, nk, nbtot, nlm = proj_sh.proj_win.shape
nion, ns, nk, nlm, nbtot = proj_sh.proj_win.shape
with open(testout, 'wt') as f:
f.write("pars: %s\n"%(pars.shells[0]))
for ion in xrange(nion):
@ -48,7 +48,7 @@ class TestProjectorShell(mytest.MyTestCase):
f.write("%i %i\n"%(ib1, ib2))
for ib in xrange(ib2 - nb_min + 1):
for ilm in xrange(nlm):
p = proj_sh.proj_win[ion, isp, ik, ib, ilm]
p = proj_sh.proj_win[ion, isp, ik, ilm, ib]
f.write("%5i %s\n"%(ilm+1, p))
expected_file = 'projshells.out'