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(provisional) update to tile spin polarized systems into non-spin polarized ones 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6328 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jaron Krogel 2014-07-10 16:43:22 +00:00
parent 8a8036553f
commit fa22a570c1
3 changed files with 81 additions and 21 deletions
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83
project_suite/library/physical_system.py
View File

@ -247,12 +247,16 @@ class PhysicalSystem(Matter):
self.folded_system = None
if self.structure.folded_structure!=None:
ncells = structure.volume()/structure.folded_structure.volume()
vratio = structure.volume()/structure.folded_structure.volume()
ncells = int(round(vratio))
if abs(vratio-ncells)>1e-4:
self.error('volume of system does not divide evenly into folded system')
#end if
if net_charge%ncells!=0:
self.error('net charge of system does not divide evenly into folded systems')
self.error('net charge of system does not divide evenly into folded system')
#end if
if net_spin%ncells!=0:
self.error('net_spin of system does not divide evenly into folded systems')
self.error('net_spin of system does not divide evenly into folded system')
#end if
self.folded_system = PhysicalSystem(
structure = structure.folded_structure,
@ -426,24 +430,36 @@ class PhysicalSystem(Matter):
def tile(self,*td,**kwargs):
extensive = True
net_spin = None
if 'extensive' in kwargs:
extensive = kwargs['extensive']
#end if
if 'net_spin' in kwargs:
net_spin = kwargs['net_spin']
#end if
supercell = self.structure.tile(*td)
supercell.remove_folded()
if extensive:
ncells = int(round(supercell.volume()/self.structure.volume()))
net_charge = ncells*self.net_charge
net_spin = ncells*self.net_spin
if net_spin is None:
net_spin = ncells*self.net_spin
#end if
else:
net_charge = self.net_charge
net_spin = self.net_spin
if net_spin is None:
net_spin = self.net_spin
#end if
#end if
system = self.copy()
supersystem = PhysicalSystem(
structure = supercell,
net_charge = net_charge,
net_spin = net_spin,
**self.valency
)
supersystem.folded_system = system
supersystem.structure.set_folded(system.structure)
return supersystem
#end def tile
@ -528,7 +544,10 @@ ps_defaults = dict(
kshift = (0,0,0),
net_charge=0,
net_spin=0,
pretile=None
pretile=None,
tiling=None,
tiled_spin=None,
extensive=True
)
def generate_physical_system(**kwargs):
@ -537,7 +556,8 @@ def generate_physical_system(**kwargs):
kwargs[var] = val
#end if
#end for
if 'type' in kwargs and kwargs['type']=='atom':
type = kwargs['type']
if type=='atom' or type=='dimer':
del kwargs['kshift']
if not 'units' in kwargs:
kwargs['units'] = 'B'
@ -547,11 +567,14 @@ def generate_physical_system(**kwargs):
generation_info = obj()
generation_info.transfer_from(deepcopy(kwargs))
net_charge = kwargs['net_charge']
net_spin = kwargs['net_spin']
net_spin = kwargs['net_spin']
tiled_spin = kwargs['tiled_spin']
extensive = kwargs['extensive']
del kwargs['net_spin']
del kwargs['net_charge']
del kwargs['tiled_spin']
del kwargs['extensive']
if 'particles' in kwargs:
particles = kwargs['particles']
del kwargs['particles']
@ -573,10 +596,10 @@ def generate_physical_system(**kwargs):
del kwargs[var]
#end for
tiling = kwargs['tiling']
if pretile is None:
structure = generate_structure(**kwargs)
else:
tiling = kwargs['tiling']
for d in range(len(pretile)):
if tiling[d]%pretile[d]!=0:
PhysicalSystem.class_error('pretile does not divide evenly into tiling\n tiling provided: {0}\n pretile provided: {1}'.format(tiling,pretile))
@ -588,13 +611,39 @@ def generate_physical_system(**kwargs):
pre.remove_folded_structure()
structure = pre.tile(tiling)
#end if
ps = PhysicalSystem(
structure = structure,
net_charge = net_charge,
net_spin = net_spin,
**valency
)
if tiling!=None:
fps = PhysicalSystem(
structure = structure.folded_structure,
net_charge = net_charge,
net_spin = net_spin,
**valency
)
structure.remove_folded()
folded_structure = fps.structure
if extensive:
ncells = int(round(structure.volume()/folded_structure.volume()))
net_charge = ncells*net_charge
net_spin = ncells*net_spin
#end if
if tiled_spin!=None:
net_spin = tiled_spin
#end if
ps = PhysicalSystem(
structure = structure,
net_charge = net_charge,
net_spin = net_spin,
**valency
)
structure.set_folded(folded_structure)
ps.folded_system = fps
else:
ps = PhysicalSystem(
structure = structure,
net_charge = net_charge,
net_spin = net_spin,
**valency
)
#end if
ps.generation_info = generation_info

8
project_suite/library/pwscf_input.py
View File

@ -923,7 +923,7 @@ class PwscfInput(SimulationInput):
#end def get_common_vars
def incorporate_system(self,system,spin_polarized=False):
def incorporate_system(self,system,spin_polarized=None):
system.check_folded_system()
system.update_particles()
system.change_units('B')
@ -943,7 +943,7 @@ class PwscfInput(SimulationInput):
#self.system.nelec = nup+ndn
self.system.tot_charge = nc
mag = nup-ndn
if mag!=0 or spin_polarized:
if (mag!=0 and spin_polarized!=False) or spin_polarized==True:
self.system.nspin = 2
self.system.tot_magnetization = mag
#end if
@ -1113,7 +1113,7 @@ def generate_scf_input(prefix = 'pwscf',
smearing = 'fermi-dirac',
degauss = 0.0001,
nosym = False,
spin_polarized = False,
spin_polarized = None,
hubbard_u = None,
start_mag = None,
assume_isolated = None,
@ -1328,7 +1328,7 @@ def generate_relax_input(prefix = 'pwscf',
smearing = 'fermi-dirac',
degauss = 0.0001,
nosym = True,
spin_polarized = False,
spin_polarized = None,
assume_isolated = None,
upscale = 100,
pot_extrapolation = 'second_order',

11
project_suite/library/structure.py
View File

@ -297,11 +297,22 @@ class Structure(Sobj):
#end def operate
def set_folded(self,folded):
self.set_folded_structure(folded)
#end def set_folded
def remove_folded(self):
self.remove_folded_structure()
#end def remove_folded
def set_folded_structure(self,folded):
self.folded_structure = folded
self.tmatrix = self.tilematrix(folded)
#end def set_folded_structure
def remove_folded_structure(self):
self.folded_structure = None
self.tmatrix = None