def change_specifier(self, new_specifier, pwi):
scale, kaxes = pwi.get_common_vars('scale', 'kaxes')
spec = self.specifier
if spec == 'tpiba' or spec == '':
kpoints = self.kpoints * (2 * pi) / scale
elif spec == 'gamma':
kpoints = array([[0, 0, 0]])
elif spec == 'crystal':
kpoints = dot(self.kpoints, kaxes)
elif spec == 'automatic':
grid = array(self.grid, dtype=int)
shift = .5 * array(self.shift)
kpoints = kmesh(kaxes, grid, shift)
elif spec == 'tpiba_b' or spec == 'crystal_b':
self.error(
'specifiers tpiba_b and crystal_b have not yet been implemented in change_specifier'
)
else:
self.error(
'old specifier for k_points is invalid\n old specifier: ' +
spec +
'\n valid options: tpiba, gamma, crystal, automatic, tpiba_b, crystal_b'
)
#end if
spec = new_specifier
if spec == 'tpiba' or spec == '':
kpoints = kpoints / ((2 * pi) / scale)
elif spec == 'gamma':
kpoints = array([[0, 0, 0]])
elif spec == 'crystal':
kpoints = dot(kpoints, inv(kaxes))
elif spec == 'automatic':
if self.specifier != 'automatic':
self.error(
'cannot map arbitrary kpoints into a Monkhorst-Pack mesh')
#end if
elif spec == 'tpiba_b' or spec == 'crystal_b':
self.error(
'specifiers tpiba_b and crystal_b have not yet been implemented in change_specifier'
)
else:
self.error(
'new specifier for k_points is invalid\n new specifier: ' +
spec +
'\n valid options: tpiba, gamma, crystal, automatic, tpiba_b, crystal_b'
)
#end if
self.kpoints = kpoints
self.specifier = new_specifier
def generate_kpoint(ks, kaxes, grids=True):
is_string = isinstance(ks, str)
if is_string:
kgrid = 1, 1, 1
dft_kgrid = 1, 1, 1
if ks == 'G':
kshift = 0, 0, 0
dft_kshift = 0, 0, 0
elif ks == 'L':
kshift = .5, .5, .5
dft_kshift = 1, 1, 1
elif len(ks) > 1 and ks[1:].isdigit():
dft_kshift = tuple(array(tuple(ks[1:]), dtype=int))
if len(dft_kshift) != 3:
error(
'kpoint string must have at least 3 entires for shift\n you provided {0}\n input kpoint string: {1}\n a valid example: {2}'
.format(len(dft_kshift), ks, ks[0] + '111'))
#end if
kshift = empty((3, ), dtype=float)
for d in range(3):
dks = dft_kshift[d]
if dks == 1:
kshift[d] = .5
elif dks == 0:
kshift[d] = 0
else:
error(
'invalid value in kpoint string\n valid values are 0 or 1\n you provided: {0}\n full input string: {1}'
.format(dks, ks))
#end if
#end for
kshift = tuple(kshift)
#end if
kpoint = kmesh(kaxes, kgrid, kshift)[0]
else:
kpoint = array(ks)
#end if
if not grids or not is_string:
kgrid = None
kshift = None
dft_kgrid = None
dft_kshift = None
#end if
k = obj(kpoint=kpoint,
kgrid=kgrid,
kshift=kshift,
dft_kgrid=dft_kgrid,
dft_kshift=dft_kshift)
return k
def generate_kpoint(ks,kaxes,grids=True):
is_string = isinstance(ks,str)
if is_string:
kgrid = 1,1,1
dft_kgrid = 1,1,1
if ks=='G':
kshift = 0,0,0
dft_kshift = 0,0,0
elif ks=='L':
kshift = .5,.5,.5
dft_kshift = 1,1,1
elif len(ks)>1 and ks[1:].isdigit():
dft_kshift = tuple(array(tuple(ks[1:]),dtype=int))
if len(dft_kshift)!=3:
error('kpoint string must have at least 3 entires for shift\n you provided {0}\n input kpoint string: {1}\n a valid example: {2}'.format(len(dft_kshift),ks,ks[0]+'111'))
#end if
kshift = empty((3,),dtype=float)
for d in range(3):
dks = dft_kshift[d]
if dks==1:
kshift[d] = .5
elif dks==0:
kshift[d] = 0
else:
error('invalid value in kpoint string\n valid values are 0 or 1\n you provided: {0}\n full input string: {1}'.format(dks,ks))
#end if
#end for
kshift = tuple(kshift)
#end if
kpoint = kmesh(kaxes,kgrid,kshift)[0]
else:
kpoint = array(ks)
#end if
if not grids or not is_string:
kgrid = None
kshift = None
dft_kgrid = None
dft_kshift = None
#end if
k = obj(
kpoint = kpoint,
kgrid = kgrid,
kshift = kshift,
dft_kgrid = dft_kgrid,
dft_kshift = dft_kshift
)
return k
def change_specifier(self,new_specifier,pwi):
scale,kaxes = pwi.get_common_vars('scale','kaxes')
spec = self.specifier
if spec=='tpiba' or spec=='':
kpoints = self.kpoints*(2*pi)/scale
elif spec=='gamma':
kpoints = array([[0,0,0]])
elif spec=='crystal':
kpoints = dot(self.kpoints,kaxes)
elif spec=='automatic':
grid = array(self.grid,dtype=int)
shift = .5*array(self.shift)
kpoints = kmesh(kaxes,grid,shift)
elif spec=='tpiba_b' or spec=='crystal_b':
self.error('specifiers tpiba_b and crystal_b have not yet been implemented in change_specifier')
else:
self.error('old specifier for k_points is invalid\n old specifier: '+spec+'\n valid options: tpiba, gamma, crystal, automatic, tpiba_b, crystal_b')
#end if
spec = new_specifier
if spec=='tpiba' or spec=='':
kpoints = kpoints/((2*pi)/scale)
elif spec=='gamma':
kpoints = array([[0,0,0]])
elif spec=='crystal':
kpoints = dot(kpoints,inv(kaxes))
elif spec=='automatic':
if self.specifier!='automatic':
self.error('cannot map arbitrary kpoints into a Monkhorst-Pack mesh')
#end if
elif spec=='tpiba_b' or spec=='crystal_b':
self.error('specifiers tpiba_b and crystal_b have not yet been implemented in change_specifier')
else:
self.error('new specifier for k_points is invalid\n new specifier: '+spec+'\n valid options: tpiba, gamma, crystal, automatic, tpiba_b, crystal_b')
#end if
self.kpoints = kpoints
self.specifier = new_specifier
