def generate_calculations(self):
''' Generates calculations.'''
workflow = Workflow(dirname='{}/dft'.format(self.dirname))
for i in range(self.num_of_modulations):
scftask = QeScfTask(dirname=pjoin(workflow.dirname,
'struct-{:03d}'.format(i + 1)),
structure=Structure.from_file(
'{}/structures/POSCAR-{:03d}'.format(
self.dirname, i + 1)),
**self.kwargs)
workflow.add_tasks([scftask])
# Execution
workflow.write()
workflow.report()
"""
Compute ground state charge density.
Used by:
12-Wfn
13-Wfnq
14-Wfn_co
15-Wfn_fi
16-Wfnq_fi
"""
from BGWpy import Structure, AbinitScfTask
task = AbinitScfTask(
dirname = '11-Density',
structure = Structure.from_file('../../Data/Structures/GaAs.json'),
prefix = 'GaAs',
pseudo_dir = '../../Data/Pseudos',
pseudos = ['31-Ga.pspnc', '33-As.pspnc'],
ngkpt = [2,2,2], # k-points grid
kshift = [.5,.5,.5], # k-points shift
ecut = 5.0, # Wavefunctions cutoff energy
# These are the default parameters for the MPI runner.
# Please adapt them to your needs.
nproc = 1,
nproc_per_node = 1,
mpirun = 'mpirun',
nproc_flag = '-n',
nproc_per_node_flag = '--npernode',
"""
Compute the absorption from the BSE.
Depends on:
14-Wfn_co
15-Wfn_fi
16-Wfnq_fi
21-Epsilon
22-Sigma
23-Kernel
"""
from BGWpy import Structure, AbsorptionTask
task = AbsorptionTask(
dirname='24-Absorption',
structure = Structure.from_file('../../Data/Structures/GaAs.cif'),
ngkpt = [2,2,2], # k-points grid
nbnd_val = 4, # Number of valence bands
nbnd_cond = 4, # Number of conduction bands
nbnd_val_co=4, # Number of valence bands on the coarse grid
nbnd_cond_co=4, # Number of conduction bands on the coarse grid
nbnd_val_fi=4, # Number of valence bands on the fine grid
nbnd_cond_fi=4, # Number of conduction bands on the fine grid
# These extra lines will be added verbatim to the input file.
extra_lines = [
'use_symmetries_coarse_grid',
'no_symmetries_fine_grid',
'no_symmetries_shifted_grid',
"""
Compute DFT wavefunctions and eigenvalues
on a k-shifted and q-shifted k-point grid,
then adapt them for BGW.
Depends on:
11-Density
Used by:
21-Epsilon
"""
from BGWpy import Structure, QeBgwFlow
task = QeBgwFlow(
dirname='13-Wfnq',
structure=Structure.from_file('../../Data/Structures/GaAs.json'),
prefix='GaAs',
pseudo_dir='../../Data/Pseudos',
pseudos=['31-Ga.PBE.UPF', '33-As.PBE.UPF'],
ngkpt=[2, 2, 2], # k-points grid
kshift=[.5, .5, .5], # k-points shift
qshift=[.001, .0, .0], # k-points q-shift
ecutwfc=10.0, # Wavefunctions cutoff energy
# Number of bands not specified (occupied only)
charge_density_fname='11-Density/GaAs.save/charge-density.dat',
data_file_fname='11-Density/GaAs.save/data-file.xml',
# These are the default parameters for the MPI runner.
# Please adapt them to your needs.
nproc=1,
nproc_per_node=1,
"""
Compute DFT density and wavefunctions
on a q-shifted k-point grid,
then adapt them for BGW.
"""
from BGWpy import Structure, AbinitScfTask, AbinitWfnTask, Abi2BgwTask
# Common arguments for tasks.
common = dict(
structure=Structure.from_file("../../Data/Structures/GaAs.json"),
prefix="GaAs",
pseudo_dir="../../Data/Pseudos",
pseudos=["31-Ga.pspnc", "33-As.pspnc"],
ngkpt=[2, 2, 2], # k-points grid
kshift=[0.5, 0.5, 0.5], # k-points shift
qshift=[0.001, 0.0, 0.0], # k-points q-shift
ecut=5.0, # Wavefunctions cutoff energy
# Number of bands not specified (occupied only)
# These are the default parameters for the MPI runner.
# Please adapt them to your needs.
nproc=1,
nproc_per_node=1,
mpirun="mpirun",
nproc_flag="-n",
nproc_per_node_flag="--npernode",
)
scftask = AbinitScfTask(dirname="01-Wavefunctions/Density", **common)
# Wavefunctions and eigenvalues calculation (NSCF) on a k-shifted grid
"""
Compute the absorption from the BSE.
Depends on:
14-Wfn_co
15-Wfn_fi
16-Wfnq_fi
21-Epsilon
22-Sigma
23-Kernel
"""
from BGWpy import Structure, AbsorptionTask
task = AbsorptionTask(
dirname='24-Absorption',
structure=Structure.from_file('../../Data/Structures/GaAs.cif'),
ngkpt=[2, 2, 2], # k-points grid
nbnd_val=4, # Number of valence bands
nbnd_cond=4, # Number of conduction bands
nbnd_val_co=4, # Number of valence bands on the coarse grid
nbnd_cond_co=4, # Number of conduction bands on the coarse grid
nbnd_val_fi=4, # Number of valence bands on the fine grid
nbnd_cond_fi=4, # Number of conduction bands on the fine grid
# These extra lines will be added verbatim to the input file.
extra_lines=[
'use_symmetries_coarse_grid',
'no_symmetries_fine_grid',
'no_symmetries_shifted_grid',
'screening_semiconductor',
'use_velocity',