def bands():
pw_scf_pc,pw_bands_pc = PwBandsTasks(BN,kpoints_pc,ecut,nscf_bands_pc,path_kpoints_pc,spin="spinor",pseudo_dir="../../../bn/pseudos")
bands_flow = YambopyFlow.from_tasks('bands_pc',[pw_scf_pc,pw_bands_pc])
bands_flow.create(agressive=True)
bands_flow.run()
pw_scf_sc,pw_bands_sc = PwBandsTasks(BN_sc,kpoints_sc,ecut,nscf_bands_sc,path_kpoints_sc,spin="spinor",pseudo_dir="../../../bn/pseudos")
bands_flow = YambopyFlow.from_tasks('bands_sc',[pw_scf_sc,pw_bands_sc])
bands_flow.create(agressive=True)
bands_flow.run()
def test_flow_2_parts(self):
"""
This is a two parts flow
In the first flow we prepare the SAVE folder
In the second flow we run a BSE convergence test with number of bands
"""
#
# SAVE Flow
#
self.clean('save_flow')
qe_scf_task, qe_nscf_task, p2y_task = PwNscfTasks(BN,
kpoints=[3, 3, 1],
ecut=20,
nscf_bands=10)
#create yamboflow
yambo_flow = YambopyFlow.from_tasks(
'save_flow', [qe_scf_task, qe_nscf_task, p2y_task])
yambo_flow.create()
yambo_flow.dump_run()
print(yambo_flow)
yambo_flow.run()
#
# BSE convergence Flow
#
self.clean('bse_flow')
#create a yambo optics task and run
tasks = [p2y_task]
for BSEEhEny in [5, 6, 7, 8]:
#create a list of yambo optics task and run
yamboin_dict = dict(NGsBlkXs=[1, 'Ry'],
BndsRnXs=[1, 10],
BSEBands=[1, 10],
BEnRange=[[0.0, 6.0], 'eV'],
BSEEhEny=[[0, BSEEhEny], 'eV'],
BEnSteps=1000)
yambo_task = YamboTask.from_runlevel(p2y_task,
'-b -o b -k sex -y d -V all',
yamboin_dict,
dependencies=p2y_task)
tasks.append(yambo_task)
yambo_flow = YambopyFlow.from_tasks('bse_flow', tasks)
print(yambo_flow)
yambo_flow.run()
def test_full_flow(self):
self.clean('flow')
qe_scf_task, qe_nscf_task, p2y_task = PwNscfTasks(BN,
kpoints=[3, 3, 1],
ecut=20,
nscf_bands=10)
#create a yambo optics task and run
yamboin_dict = dict(FFTGvecs=[20, 'Ry'],
BndsRnXs=[[1, 10], ''],
QpntsRXd=[[1, 1], ''],
ETStpsXd=[500, ''])
yambo_task = YamboTask.from_runlevel(p2y_task,
'-o c',
yamboin_dict,
dependencies=p2y_task)
print(yambo_task)
#create yamboflow
yambo_flow = YambopyFlow.from_tasks(
'flow', [qe_scf_task, qe_nscf_task, p2y_task, yambo_task])
print(yambo_flow)
yambo_flow.create()
yambo_flow.dump_run()
print(yambo_flow)
yambo_flow.run()
def test_qpbse_flow(self):
self.clean('qpbse_flow')
tasks = []
tmp_tasks = PwNscfTasks(Si, kpoints=[4, 4, 4], ecut=20, nscf_bands=10)
qe_scf_task, qe_nscf_task, p2y_task = tmp_tasks
tasks.extend(tmp_tasks)
#create a yambo qp run
qp_dict = dict(FFTGvecs=[20, 'Ry'],
BndsRnXp=[1, 20],
NGsBlkXp=[1, 'Ry'],
EXXRLvcs=[10, 'Ry'],
QPkrange=[1, 13, 3, 6],
GbndRnge=[1, 10])
#create a yambo bse run
bse_dict = dict(BEnSteps=1000,
BEnRange=[[0, 5], 'eV'],
BndsRnXp=[1, 20],
NGsBlkXp=[1, 'Ry'],
FFTGvecs=[20, 'Ry'],
BSENGexx=[10, 'Ry'],
BSENGBlk=[1, 'Ry'],
KfnQPdb="E < run/ndb.QP",
BSEBands=[3, 6])
qp_task, bse_task = YamboQPBSETasks(p2y_task, qp_dict, bse_dict)
tasks.extend([qp_task, bse_task])
yambo_flow = YambopyFlow.from_tasks('qpbse_flow', tasks)
yambo_flow.create()
print(yambo_flow)
yambo_flow.run()
def get_flow(self,path,scf_kpoints,ecut,nscf_kpoints,chi_bands,spin_bands,**kwargs):
tasks = self.get_tasks(scf_kpoints=scf_kpoints,ecut=ecut,nscf_kpoints=nscf_kpoints,
chi_bands=chi_bands,spin_bands=spin_bands,**kwargs)
#put all the tasks in a flow
self.yambo_flow = YambopyFlow.from_tasks(path,tasks,**kwargs)
return self.yambo_flow
def get_flow(self,path,kpoints,ecut,nscf_bands,nscf_kpoints=None,imodes_list=None,**kwargs):
tasks = self.get_tasks(path=path,kpoints=kpoints,ecut=ecut,nscf_bands=nscf_bands,
nscf_kpoints=nscf_kpoints,imodes_list=imodes_list,**kwargs)
#put all the tasks in a flow
self.yambo_flow = YambopyFlow.from_tasks(path,tasks)
return self.yambo_flow
def relax():
qe_relax_atoms_task, qe_relax_cell_task, qe_scf_task = PwRelaxTasks(
Si, kpoints, ecut, cell_dofree='all', pseudo_dir=pseudo_dir)
relax_flow = YambopyFlow.from_tasks(
'relax_flow', [qe_relax_atoms_task, qe_relax_cell_task, qe_scf_task])
relax_flow.create(agressive=True)
relax_flow.run()
def bands():
pw_scf, pw_bands = PwBandsTasks(Si,
kpoints,
ecut,
nscf_bands,
path_kpoints,
pseudo_dir=pseudo_dir)
bands_flow = YambopyFlow.from_tasks('bands_flow', [pw_scf, pw_bands])
bands_flow.create(agressive=True)
bands_flow.run()
def test_phonon_flow(self):
self.clean('phonon_flow')
tasks = PhPhononTasks(Si,
kpoints=[3, 3, 3],
qpoints=[1, 1, 1],
ecut=30)
yambo_flow = YambopyFlow.from_tasks('phonon_flow', tasks)
print(yambo_flow)
yambo_flow.create()
yambo_flow.run()
def nscf():
pw_scf, pw_nscf, p2y_task = PwNscfTasks(Si,
kpoints,
ecut,
nscf_bands,
nscf_kpoints,
pseudo_dir=pseudo_dir)
nscf_flow = YambopyFlow.from_tasks('nscf_flow',
[pw_scf, pw_nscf, p2y_task])
nscf_flow.create(agressive=True)
nscf_flow.run()
print(nscf_flow)
def nscf():
pw_scf,pw_nscf,p2y_task = PwNscfTasks(BN,kpoints,ecut,nscf_bands,nscf_kpoints,spin="spinor",pseudo_dir="/Users/alejandro/Software/yambopy/tutorial/bn/pseudos")
nscf_flow = YambopyFlow.from_tasks('nscf_flow',[pw_scf,pw_nscf,p2y_task])
nscf_flow.create(agressive=True)
nscf_flow.run()
print(nscf_flow)
def bands():
pw_scf,pw_bands = PwBandsTasks(BN,kpoints,ecut,nscf_bands,path_kpoints,spin="spinor",pseudo_dir="/Users/alejandro/Software/yambopy/tutorial/bn/pseudos")
bands_flow = YambopyFlow.from_tasks('bands_flow',[pw_scf,pw_bands])
bands_flow.create(agressive=True)
bands_flow.run()
def relax():
qe_relax_atoms_task, qe_relax_cell_task, qe_scf_task = PwRelaxTasks(BN,kpoints,ecut,cell_dofree='2Dxy',pseudo_dir="/Users/alejandro/Software/yambopy/tutorial/bn/pseudos")
relax_flow = YambopyFlow.from_tasks('relax_flow',[qe_relax_atoms_task,qe_relax_cell_task,qe_scf_task])
relax_flow.create(agressive=True)
relax_flow.run()
#create a QE scf task and run
qe_input = PwIn.from_structure_dict(MoS2,kpoints=[12,12,1],ecut=30)
qe_scf_task = PwTask.from_input(qe_input)
#create a QE nscf task and run
qe_input = qe_input.copy().set_nscf(20)
qe_nscf_task = PwTask.from_input([qe_input,qe_scf_task],dependencies=qe_scf_task)
#create a p2y nscf task and run
p2y_task = P2yTask.from_nscf_task(qe_nscf_task)
#create a yambo optics task and run
yamboin_dict = dict(NGsBlkXs=[1,'Ry'],
BndsRnXs=[[1,20],''],
BSEBands=[[8,11],''],
BEnRange=[[0.0,6.0],'eV'],
BEnSteps=[1000,''])
yambo_task = YamboTask.from_runlevel(p2y_task,'-b -o b -k sex -y d',
yamboin_dict,dependencies=p2y_task)
print(yambo_task)
#create yamboflow
yambo_flow = YambopyFlow.from_tasks('flow',[qe_scf_task,qe_nscf_task,p2y_task,yambo_task])
print(yambo_flow)
yambo_flow.create()
yambo_flow.dump_run()
print(yambo_flow)
yambo_flow.run()
BEnRange=[[0, 5], 'eV'],
BndsRnXs=[1, 60],
NGsBlkXs=[1, 'Ry'],
BSENGexx=[10, 'Ry'],
BSENGBlk=[1, 'Ry'],
BSEBands=[7, 10])
# Merge all dict variables
yamboin_dict = {**yamboin_dict, **cutoffdict, **paradict, **bsedict}
# Set Yambo task (BSE in this case)
# yamboin_args >> Add arguments (ExtendOut, WRbsWF, EvalKerr, etc.)
bse_task = YamboTask.from_runlevel([p2y_task],
'-r -o b -b -k sex -y d -V all',
yamboin_dict,
yamboin_args=['WRbsWF'])
# Introduce each task in the list of task
tasks.append(bse_task)
# Set the Yambo flow
yambo_flow = YambopyFlow.from_tasks('bse_flow', tasks)
print(yambo_flow)
# Create the Yambo flow
yambo_flow.create(agressive=True)
# Run the Yambo flow
yambo_flow.run()
print(yambo_flow)
# GW variables dictionary (standard variables, more advanced in Yambo Website)
gwdict = dict(FFTGvecs=[10,'Ry'],
BndsRnXp=[1,60],
NGsBlkXp=[1,'Ry'],
GbndRnge=[1,60],
EXXRLvcs=[10,'Ry'],
VXCRLvcs=[10,'Ry'],
QPkrange=[1,19,7,10])
# Merge all dict variables
yamboin_dict = {**yamboin_dict,**cutoffdict,**paradict,**gwdict}
# Set Yambo task (GW in this case)
# yamboin_args >> Add arguments (ExtendOut, WRbsWF, EvalKerr, etc.)
gw_task = YamboTask.from_runlevel([p2y_task],'-r -g n -p p -V all',yamboin_dict,yamboin_args=['ExtendOut'])
# Introduce each task in the list of task
tasks.append(gw_task)
# Set the Yambo flow
yambo_flow = YambopyFlow.from_tasks('gw_flow',tasks)
print(yambo_flow)
# Create the Yambo flow
yambo_flow.create(agressive=True)
# Run the Yambo flow
yambo_flow.run()
print(yambo_flow)