import numpy as np
from EPWpy.EPWpy_prepare import PyPrepare
from EPWpy.EPWpy_run import PyRun
from EPWpy.QE.PW_util import find_fermi
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class FlowManager(PyPrepare, PyRun):
def __init__(self, data = None):
self.data = data
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def scf_to_ph_flow(func):
def inner(self):
self.run_serial = True
#print(self.flow_parallelization)
self.prepare(1,type_run = 'scf')
if ('scf' not in self.dont_do):
self.run(self.procs,type_run = 'scf',parallelization = self.flow_parallelization[0])
self.prepare(1,type_run = 'nscf')
if ('nscf' not in self.dont_do):
self.run(self.procs,type_run = 'nscf',parallelization = self.flow_parallelization[1])
self.prepare(1,type_run = 'ph')
if ('ph' not in self.dont_do):
self.run(self.procs,type_run = 'ph',parallelization = self.flow_parallelization[2])
func(self)
return inner
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@scf_to_ph_flow
def transport_flow(self):
self.EPWpy_info(message=f'Inside transport flow\nIn this mode EPWpy calculates transport coefficient in one shot\nCarefully check the final .json files inside \'{self.prefix}\' folder')
epwin={}
data = self._set_fine_transport()
self.epw(name='epw1')
self.prepare(1,type_run='epw1')
if ('epw1' not in self.dont_do):
self.run(self.procs,'epw1')
epwin = self._set_epwin_transport(data)
self.epw(epwin,name='epw2')
self.prepare(1,type_run='epw2')
self.run(self.procs,'epw2')
return(None)
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@scf_to_ph_flow
def optics_flow(self):
self.EPWpy_info(message=f'Inside Optics flow\nIn this mode EPWpy calculates imaginary dielectric constant in one shot\nCarefully check the final .json files inside \'{self.prefix}\' folder')
epwin={}
data = self._set_fine_optics()
self.epw(name='epw1')
self.prepare(1,type_run='epw1')
if ('epw1' not in self.dont_do):
self.run(self.procs,'epw1')
epwin = self._set_epwin_optics(data)
self.epw(epwin,name='epw2')
self.prepare(1,type_run='epw2')
self.run(self.procs,'epw2')
return(None)
def _set_epwin_transport(self,data):
nkf1 = data['nkf1']
nkf2 = data['nkf2']
nkf3 = data['nkf3']
nqf1 = data['nqf1']
nqf2 = data['nqf2']
nqf3 = data['nqf3']
if('etf_mem' not in data.keys()):
if(nkf1*nkf2*nkf3 == nqf1*nqf2*nqf3):
data['etf_mem'] = 3
data['efermi_read'] = '.true.'
data['fermi_energy'] = find_fermi(f'{self.prefix}/{self.scf_fold}/{self.scf_file}.out')
else:
data['etf_mem'] = 1
if ('ncarrier' in data.keys()):
pass
else:
data['ncarrier'] = '1E13'
print('setting a default carrier concentration of 1E13 for ncarrier')
if ('hole_mobility' in self.epw_params.keys()):
data['ncarrier'] += '-'
epwin={'scattering':'.true.',
'int_mob':'.false.',
'iterative_bte':'.true.',
'carrier':'.true.',
'mp_mesh_k':'.true.',
'degaussw':0,
'clean_transport': None,
'nkf1':nkf1,
'nkf2':nkf2,
'nkf3':nkf3,
'nqf1':nqf1,
'nqf2':nqf2,
'nqf3':nqf3}
epwin.update(data)
self.EPWpy_info('Setting epw inputs as',data=epwin)
return(epwin)
def _set_epwin_optics(self,data):
nkf1 = data['nkf1']
nkf2 = data['nkf2']
nkf3 = data['nkf3']
nqf1 = data['nqf1']
nqf2 = data['nqf2']
nqf3 = data['nqf3']
data['etf_mem'] = 1
epwin={'loptabs':'.true.',
'mp_mesh_k':'.true.',
'degaussw':0,
'clean_transport': None,
'nkf1':nkf1,
'nkf2':nkf2,
'nkf3':nkf3,
'nqf1':nqf1,
'nqf2':nqf2,
'nqf3':nqf3}
epwin.update(data)
self.EPWpy_info('Setting epw inputs as',data=epwin)
return(epwin)
def _set_fine_transport(self):
try:
if self.epw_params['nkf1'] is None:
self.EPWpy_exit('no fine grid defined in EPW')
except KeyError:
self.EPWpy_exit('no fine grid defined in EPW')
data={}
data['nkf1'] = self.epw_params['nkf1']
data['nkf2'] = self.epw_params['nkf2']
data['nkf3'] = self.epw_params['nkf3']
data['nqf1'] = self.epw_params['nqf1']
data['nqf2'] = self.epw_params['nqf2']
data['nqf3'] = self.epw_params['nqf3']
self.epw_params['nkf1']=None
self.epw_params['nkf2']=None
self.epw_params['nkf3']=None
self.epw_params['nqf1']=None
self.epw_params['nqf2']=None
self.epw_params['nqf3']=None
if ('ncarrier' in self.epw_params.keys()):
data['ncarrier'] = self.epw_params['ncarrier']
del self.epw_params['ncarrier']
if ('efermi_read' in self.epw_params.keys()):
data['efermi_read'] = self.epw_params['efermi_read']
else:
data['efermi_read'] = None
if ('fermi_energy' in self.epw_params.keys()):
data['fermi_energy'] = self.epw_params['fermi_energy']
else:
data['fermi_energy'] = find_fermi(f'{self.prefix}/{self.scf_fold}/{self.scf_file}.out')
if ('fsthick' in self.epw_params.keys()):
data['fsthick'] = self.epw_params['fsthick']
else:
data['fsthick'] = 0.5
if ('etf_mem' in self.epw_params.keys()):
data['etf_mem'] = self.epw_params['etf_mem']
self.epw_params['etf_mem'] = 0
if ('mp_mesh_k' in self.epw_params.keys()):
data['mp_mesh_k'] = self.epw_params['mp_mesh_k']
del self.epw_params['mp_mesh_k']
if ('temps' in self.epw_params.keys()):
data['temps'] = self.epw_params['temps']
del self.epw_params['temps']
if ('nstemp' in self.epw_params.keys()):
data['nstemp'] = self.epw_params['nstemp']
del self.epw_params['nstemp']
return(data)
def _set_fine_optics(self):
try:
if self.epw_params['nkf1'] is None:
self.EPWpy_exit('no fine grid defined in EPW')
except KeyError:
self.EPWpy_exit('no fine grid defined in EPW')
data={}
data['nkf1'] = self.epw_params['nkf1']
data['nkf2'] = self.epw_params['nkf2']
data['nkf3'] = self.epw_params['nkf3']
data['nqf1'] = self.epw_params['nqf1']
data['nqf2'] = self.epw_params['nqf2']
data['nqf3'] = self.epw_params['nqf3']
self.epw_params['nkf1']=None
self.epw_params['nkf2']=None
self.epw_params['nkf3']=None
self.epw_params['nqf1']=None
self.epw_params['nqf2']=None
self.epw_params['nqf3']=None
if ('omegamin' in self.epw_params.keys()):
data['omegamin'] = self.epw_params['omegamin']
del self.epw_params['omegamin']
if ('omegamax' in self.epw_params.keys()):
data['omegamax'] = self.epw_params['omegamax']
del self.epw_params['omegamax']
if ('omegastep' in self.epw_params.keys()):
data['omegastep'] = self.epw_params['omegastep']
del self.epw_params['omegastep']
if ('efermi_read' in self.epw_params.keys()):
data['efermi_read'] = self.epw_params['efermi_read']
else:
data['efermi_read'] = '.true.'
if ('fermi_energy' in self.epw_params.keys()):
data['fermi_energy'] = self.epw_params['fermi-energy']
else:
data['fermi_energy'] = find_fermi(f'{self.prefix}/{self.scf_fold}/{self.scf_file}.out')
if ('fsthick' in self.epw_params.keys()):
data['fsthick'] = self.epw_params['fsthick']
else:
data['fsthick'] = 4.5
return(data)
if __name__=="__main__":
flowm=flow_manager()
flowm.transport_flow
