PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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Functions
Variables
a
b
c
d
e
f
g
i
k
l
m
n
o
p
r
s
t
u
v
w
- a -
aecorecharge :
pawpyseed.core.wavefunction.Pseudopotential
aepotential :
pawpyseed.core.wavefunction.Pseudopotential
aepw_overlap_matrix :
ppot
aewave :
funcset
aewave_spline :
funcset
aewaves :
pawpyseed.core.wavefunction.Pseudopotential
atomicdensity :
pawpyseed.core.wavefunction.Pseudopotential
augs :
pawpyseed.core.wavefunction.Pseudopotential
- b -
band_props :
pawpyseed.core.wavefunction.Wavefunction
bandgap :
pawpyseed.analysis.defect_composition.PawpyData
bands :
kpoint
bulk_fw_sets :
pawpyseed.analysis.run_pawpy.DefectWorkflowWavefunctionHandle
- c -
cbm :
pawpyseed.analysis.defect_composition.PawpyData
coord :
real_proj_site
coords :
pawpyseed.core.noncollinear.NCLWavefunction
coredensity :
pawpyseed.core.wavefunction.Pseudopotential
cr :
pawpyseed.core.noncollinear.NCLWavefunction
,
pawpyseed.core.wavefunction.Wavefunction
CRs :
band
Cs :
band
curr :
WAVECAR_FILE
- d -
data :
pawpyseed.analysis.defect_composition.PawpyData
dcoords :
pswf
dense_kgrid :
ppot
dense_kwave :
funcset
dense_kwave_spline :
funcset
densities :
pawpyseed.analysis.defect_composition.PawpyData
diff_overlap_matrix :
ppot
diffwave :
funcset
diffwave_spline :
funcset
dim :
pawpyseed.core.noncollinear.NCLWavefunction
,
pawpyseed.core.wavefunction.Wavefunction
down_projections :
band
drho :
sbt_descriptor
dt :
sbt_descriptor
dwo :
pawpyseed.analysis.run_pawpy.DefectWorkflowWavefunctionHandle
- e -
efermi :
pawpyseed.analysis.defect_composition.PawpyData
elem :
real_proj_site
encut :
pswf
energies :
pawpyseed.analysis.defect_composition.PawpyData
energy :
band
energy_levels :
pawpyseed.analysis.defect_composition.BulkCharacter
expansion :
kpoint
- f -
fftg :
pswf
fp :
WAVECAR_FILE
func_num :
real_proj
funcs :
ppot
fw_id :
pawpyseed.analysis.run_pawpy.DummyFirework
- g -
G_bounds :
pswf
gradxc :
pawpyseed.core.wavefunction.Pseudopotential
grid :
pawpyseed.core.wavefunction.Pseudopotential
gridsize :
real_proj_site
Gs :
kpoint
- i -
index :
real_proj_site
indices :
real_proj_site
is_ncl :
pswf
- k -
k :
kpoint
kappamin :
sbt_descriptor
kinetic :
pawpyseed.core.wavefunction.Pseudopotential
kmin :
sbt_descriptor
kpts :
pawpyseed.core.noncollinear.NCLPseudoWavefunction
,
pswf
ks :
sbt_descriptor
kwave :
funcset
kwave_grid :
ppot
kwave_spline :
funcset
kws :
pawpyseed.core.noncollinear.NCLPseudoWavefunction
- l -
l :
funcset
,
rayleigh_set
,
real_proj
lattice :
pswf
launch_dir :
pawpyseed.analysis.run_pawpy.PathHolder
launches :
pawpyseed.analysis.run_pawpy.DummyFirework
lmax :
ppot
,
sbt_descriptor
localnum :
pawpyseed.core.wavefunction.Pseudopotential
localpart :
pawpyseed.core.wavefunction.Pseudopotential
ls :
pawpyseed.core.wavefunction.Pseudopotential
,
projection
- m -
m :
real_proj
metadata :
pawpyseed.analysis.corrections.PerturbationCorrection
ms :
projection
msg :
pawpyseed.core.utils.PAWpyError
,
pawpyseed.core.utils.PAWpyWarning
mult_table :
sbt_descriptor
- n -
n :
band
N :
band
,
sbt_descriptor
name :
pawpyseed.analysis.run_pawpy.DummyFirework
nband :
pawpyseed.core.noncollinear.NCLWavefunction
,
pswf
ndata :
pawpyseed.core.wavefunction.Pseudopotential
nonlocalprojs :
pawpyseed.core.wavefunction.Pseudopotential
ns :
projection
nspin :
pawpyseed.core.noncollinear.NCLWavefunction
,
pswf
num_aug_overlap_sites :
pswf
num_bands :
kpoint
num_cart_gridpts :
ppot
num_elems :
pawpyseed.core.wavefunction.Wavefunction
,
pswf
num_indices :
real_proj_site
num_proj_els :
pawpyseed.core.noncollinear.NCLWavefunction
num_projs :
ppot
,
projection
,
pswf
,
real_proj_site
num_sites :
pawpyseed.core.wavefunction.Wavefunction
,
pswf
num_waves :
band
,
kpoint
nums :
pawpyseed.core.noncollinear.NCLWavefunction
nwk :
pawpyseed.core.noncollinear.NCLWavefunction
,
pswf
- o -
occ :
band
overlaps :
projection
,
pswf
- p -
paths :
real_proj_site
pps :
pawpyseed.core.wavefunction.CoreRegion
,
pswf
proj :
funcset
proj_grid :
ppot
proj_gridsize :
ppot
proj_spline :
funcset
projections :
band
projector_list :
pawpyseed.core.noncollinear.NCLWavefunction
projector_owner :
pawpyseed.core.noncollinear.NCLWavefunction
projgrid :
pawpyseed.core.wavefunction.Pseudopotential
projs :
real_proj_site
pscorecharge :
pawpyseed.core.wavefunction.Pseudopotential
pseudo :
pawpyseed.core.projector.Projector
pspotential :
pawpyseed.core.wavefunction.Pseudopotential
pspw_overlap_matrix :
ppot
pswave :
funcset
pswave_spline :
funcset
pswaves :
pawpyseed.core.wavefunction.Pseudopotential
pwf :
pawpyseed.core.noncollinear.NCLWavefunction
- r -
realprojs :
pawpyseed.core.wavefunction.Pseudopotential
recipprojs :
pawpyseed.core.wavefunction.Pseudopotential
reclattice :
pswf
rhomin :
sbt_descriptor
rmax :
pawpyseed.core.wavefunction.Pseudopotential
,
ppot
,
real_proj_site
rmin :
sbt_descriptor
rs :
sbt_descriptor
- s -
site_cat :
pawpyseed.core.projector.Projector
smooth_diffwave :
funcset
smooth_diffwave_spline :
funcset
smooth_grid :
ppot
start :
WAVECAR_FILE
step :
pawpyseed.core.wavefunction.Pseudopotential
structure :
pawpyseed.analysis.defect_composition.PawpyData
,
pawpyseed.core.noncollinear.NCLWavefunction
,
pawpyseed.core.wavefunction.Wavefunction
- t -
T :
pawpyseed.core.wavefunction.Pseudopotential
terms :
rayleigh_set
total_projs :
ppot
,
projection
,
real_proj_site
type :
WAVECAR_FILE
- u -
up :
kpoint
up_projections :
band
- v -
values :
projgrid
,
real_proj
vbm :
pawpyseed.analysis.defect_composition.PawpyData
- w -
wave_grid :
ppot
wave_gridsize :
ppot
wave_projections :
band
wave_rmax :
ppot
weight :
kpoint
wf_ptr :
pawpyseed.core.noncollinear.NCLPseudoWavefunction
wp_num :
pswf
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