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Modified ProjectedShell to conform to new projectors

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The new projector input requires a different approach of selecting
the projectors for each shell. Specifically, for each site/orbital
index defined for a given shell one has to look for the corresponding
input projector (from PROJCAR).

Also, small fixes were required to make 'ferw' array index order
consistent with what is expected in ProjectorShell. This order might
eventually be modified.
This commit is contained in:
Oleg E. Peil 2015-10-15 13:26:48 +02:00
parent 2a989018ae
commit be21838e30
2 changed files with 27 additions and 6 deletions
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2
python/vasp/elstruct.py
View File

@ -58,7 +58,7 @@ class ElectronicStructure:
self.proj_raw = vasp_data.plocar.plo
self.proj_params = vasp_data.plocar.proj_params
self.ferw = vasp_data.eigenval.ferw
self.ferw = vasp_data.eigenval.ferw.transpose((2, 0, 1))
# Not needed any more since PROJCAR contains projectors only for a subset of sites
# Check that the number of atoms is the same in PLOCAR and POSCAR

31
python/vasp/plotools.py
View File

@ -211,7 +211,7 @@ class ProjectorGroup:
for ik in xrange(nk):
ib1 = self.ib_win[ik, isp, 0]
ib2 = self.ib_win[ik, isp, 1]
occ = el_struct.ferw[isp, ik, ib1:ib2+1]
occ = el_struct.ferw[isp, ik, ib1:ib2]
kwght = el_struct.kmesh['kweights'][ik]
self.nelect += occ.sum() * kwght * rspin
@ -290,7 +290,7 @@ class ProjectorShell:
- proj_raw (numpy.array) : array of raw projectors
"""
def __init__(self, sh_pars, proj_raw):
def __init__(self, sh_pars, proj_raw, proj_params):
self.lorb = sh_pars['lshell']
self.ion_list = sh_pars['ion_list']
self.user_index = sh_pars['user_index']
@ -311,7 +311,27 @@ class ProjectorShell:
# Pre-select a subset of projectors (this should be an array view => no memory is wasted)
# !!! 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))
# self.proj_arr = proj_raw[self.ion_list, :, :, :, self.lm1:self.lm2].transpose((0, 1, 2, 4, 3))
# We want to select projectors from 'proj_raw' and form an array
# self.proj_arr[nion, ns, nk, nlm, nb]
# TODO: think of a smart way of copying the selected projectors
# perhaps, by redesigning slightly the structure of 'proj_arr' and 'proj_win'
# or by storing only a mapping between site/orbitals and indices of 'proj_raw'
# iproj_l = []
nion = len(self.ion_list)
nlm = self.lm2 - self.lm1
_, ns, nk, nb = proj_raw.shape
self.proj_arr = np.zeros((nion, ns, nk, nlm, nb), dtype=np.complex128)
for io, ion in enumerate(self.ion_list):
for m in xrange(nlm):
# Here we search for the index of the projector with the given isite/l/m indices
for ip, par in enumerate(proj_params):
if par['isite'] - 1 == ion and par['l'] == self.lorb and par['m'] == m:
# iproj_l.append(ip)
self.proj_arr[io, :, :, m, :] = proj_raw[ip, :, :, :]
break
# self.proj_arr = proj_raw[iproj_l, :, :, :].transpose((1, 2, 0, 3))
################################################################################
#
@ -405,7 +425,7 @@ def generate_plo(conf_pars, el_struct):
pshells = []
for sh_par in conf_pars.shells:
pshells.append(ProjectorShell(sh_par, proj_raw))
pshells.append(ProjectorShell(sh_par, proj_raw, el_struct.proj_params))
pgroups = []
for gr_par in conf_pars.groups:
@ -482,7 +502,7 @@ def ctrl_output(conf_pars, el_struct, ng):
f.write("# k-points and weights\n")
labels = ['kx', 'ky', 'kz', 'kweight']
out = "".join(map(lambda s: s.center(15), labels))
out = "".join(map(lambda s: s.center(15), labels))
f.write("#" + out + "\n")
for ik, kp in enumerate(el_struct.kmesh['kpoints']):
tmp1 = "".join(map("{0:15.10f}".format, kp))
@ -542,6 +562,7 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
# Number of electrons within the window
head_dict['nelect'] = pgroup.nelect_window(el_struct)
print " Density within window:", head_dict['nelect']
head_shells = []
for ish in pgroup.ishells: