def test_minimal_init():
from machines import job
from qmcpack import Qmcpack, generate_qmcpack
sim = generate_qmcpack(
job=job(machine='ws1', cores=1),
system=get_system(),
)
assert (isinstance(sim, Qmcpack))
sim = generate_qmcpack(
identifier='afqmc',
job=job(machine='ws1', cores=1),
input_type='basic_afqmc',
)
assert (isinstance(sim, Qmcpack))
clear_all_sims()
def get_qmcpack_sim(type='rsqmc', **kwargs):
from machines import job
from qmcpack import Qmcpack, generate_qmcpack
if type == 'rsqmc':
tiling = kwargs.pop('tiling', (1, 1, 1))
sim = generate_qmcpack(job=job(machine='ws1', cores=1),
system=get_system(tiling=tiling),
**kwargs)
elif type == 'afqmc':
sim = generate_qmcpack(job=job(machine='ws1', cores=1),
input_type='basic_afqmc',
**kwargs)
else:
failed()
#end if
assert (isinstance(sim, Qmcpack))
return sim
def twist_averaged_qmc(identifier='',
system=None,
pseudos=None,
functional=None,
jastrows='generateJ12',
meshfactor=1.0,
ecut=200,
conv_thr=1e-8,
kgrid=None,
kshift=None,
kinetic_E=True,
shared_orb=True,
perform_opt=False,
opt=None,
opt_calcs=None,
opt_kpoint=(0, 0, 0),
block_opt=False,
qmc_calcs=None,
force_write=False,
block_qmc=False,
basepath='',
directory='twist_average',
dftdir='dft',
optdir='opt',
qmcdir='qmc',
dftjob=None,
p2cjob=None,
p2qjob=None,
wfcjob=None,
optjob=None,
qmcjob=None):
error(
'do not use this function (twist_averaged_qmc) unless you update it!')
if p2cjob is None:
p2cjob = Job(cores=1)
#end if
if p2qjob is None:
p2qjob = Job(cores=1)
#end if
if wfcjob is None:
wfcjob = Job(cores=1)
#end if
sims = []
if system is None:
error('system is a required input to basic_qmc')
#end if
if pseudos is None:
error('pseudos is a required input to basic_qmc')
#end if
if identifier != '':
directory = directory + '_' + identifier
qmcid = identifier
else:
qmcid = 'qmc'
#end if
dftpseudos, qmcpseudos = sort_pseudos(pseudos)
structure = system.structure
if kgrid != None and kshift != None:
system = system.copy()
structure = system.structure
structure.clear_kpoints()
structure.add_kmesh(kgrid, kshift)
#end if
if shared_orb:
kpoints = ['shared_orb']
else:
kpoints = structure.kpoints
#end if
optpath = os.path.join(basepath, directory, optdir)
qmcpath = os.path.join(basepath, directory, qmcdir)
if perform_opt and opt is None:
optsims = optimization(identifier=identifier,
system=system,
pseudos=pseudos,
functional=functional,
jastrows=jastrows,
meshfactor=meshfactor,
ecut=ecut,
conv_thr=conv_thr,
kinetic_E=kinetic_E,
block_qmc=block_opt,
force_write=force_write,
opt_calcs=opt_calcs,
opt_kpoint=opt_kpoint,
basepath=os.path.join(basepath, directory),
dftjob=dftjob,
p2cjob=p2cjob,
p2qjob=p2qjob,
wfcjob=wfcjob,
optjob=optjob)
opt = optsims[-1]
sims.extend(optsims)
#end if
n = 0
qmcs = []
for kpoint in kpoints:
if shared_orb:
sys = system
idext = ''
else:
sys = system.copy()
sys.structure.kpoints = array([kpoint])
idext = '_' + str(n).zfill(3)
#end if
dftpath = os.path.join(basepath, directory, dftdir + idext)
if sys.folded_system != None:
dftsys = sys.folded_system
else:
dftsys = sys
#end if
scf = generate_pwscf(identifier='scf',
path=dftpath,
job=dftjob,
input_type='scf',
input_dft=functional,
ecut=ecut,
conv_thr=conv_thr,
pseudos=dftpseudos,
system=dftsys)
p2q = generate_pw2qmcpack(identifier='p2q',
path=dftpath,
job=p2qjob,
write_psir=False)
wfc = generate_wfconvert(identifier='wfc',
path=dftpath,
job=wfcjob,
spline=False)
qmc = generate_qmcpack(identifier=qmcid + '_twist' + idext,
path=qmcpath,
job=qmcjob,
block=block_qmc,
force_write=force_write,
input_type='basic',
pseudos=qmcpseudos,
system=sys,
jastrows=jastrows,
meshfactor=meshfactor,
calculations=qmc_calcs)
qmcs.append(qmc)
p2q.depends(scf, 'orbitals')
wfc.depends(p2q, 'orbitals')
qmc.depends(wfc, 'orbitals')
if opt is not None:
qmc.depends(opt, 'jastrow')
#end if
sims += [scf, p2q, wfc]
if kinetic_E:
p2c = generate_pw2casino(identifier='p2c',
path=dftpath,
job=p2cjob)
p2c.depends(scf, 'orbitals')
sims.append(p2c)
#end if
n += 1
#end for
if shared_orb:
sims.extend(qmcs)
else:
taqmc = BundledQmcpack(identifier=identifier,
path=qmcpath,
job=qmcjob,
block=block_qmc,
force_write=force_write,
app_name='qmcapp_complex',
sims=qmcs,
system=system)
sims.append(taqmc)
for qmc in qmcs:
qmc.block = True
#end for
#end if
return sims
def optimization(identifier='',
system=None,
pseudos=None,
functional=None,
jastrows='generateJ12',
meshfactor=1.0,
ecut=200,
conv_thr=1e-8,
kinetic_E=True,
block_qmc=False,
force_write=False,
opt_calcs=None,
opt_kpoint=None,
basepath='',
directory='optimization',
dftdir='dft',
optdir='opt',
dftjob=None,
p2cjob=None,
p2qjob=None,
wfcjob=None,
optjob=None):
error('do not use this function (optimization) unless you update it!')
if p2cjob is None:
p2cjob = Job(cores=1)
#end if
if p2qjob is None:
p2qjob = Job(cores=1)
#end if
if wfcjob is None:
wfcjob = Job(cores=1)
#end if
if system is None:
error('system is a required input to optimization')
#end if
if pseudos is None:
error('pseudos is a required input to optimization')
#end if
if identifier != '':
directory = directory + '_' + identifier
qmcid = identifier
else:
qmcid = 'qmc'
#end if
dftpath = os.path.join(basepath, directory, dftdir)
optpath = os.path.join(basepath, directory, optdir)
dftpseudos, qmcpseudos = sort_pseudos(pseudos)
sys = system.copy()
if opt_kpoint != None:
sys.structure.kpoints = array([array(opt_kpoint)])
#end if
optjob.set_processes()
if sys.folded_system != None:
dftsys = sys.folded_system
else:
dftsys = sys
#end if
scf = generate_pwscf(identifier='scf',
path=dftpath,
job=dftjob,
input_type='scf',
input_dft=functional,
ecut=ecut,
conv_thr=conv_thr,
pseudos=dftpseudos,
system=dftsys)
p2q = generate_pw2qmcpack(identifier='p2q',
path=dftpath,
job=p2qjob,
write_psir=False)
wfc = generate_wfconvert(identifier='wfc',
path=dftpath,
job=wfcjob,
spline=False)
opt = generate_qmcpack(identifier='opt',
path=optpath,
job=optjob,
block=block_qmc,
force_write=force_write,
input_type='opt_jastrow',
pseudos=qmcpseudos,
system=sys,
jastrows=jastrows,
meshfactor=meshfactor,
opt_calcs=opt_calcs,
processes=optjob.processes,
threads=optjob.threads)
p2q.depends(scf, 'orbitals')
wfc.depends(p2q, 'orbitals')
opt.depends(wfc, 'orbitals')
if kinetic_E:
p2c = generate_pw2casino(identifier='p2c', path=dftpath, job=p2cjob)
p2c.depends(scf, 'orbitals')
sims = [scf, p2c, p2q, wfc, opt]
else:
sims = [scf, p2q, wfc, opt]
#end if
return sims
def sqd_qmc(identifier='',
system=None,
filling=None,
updown=None,
down=None,
up=None,
grid_type='log',
ri=1e-6,
rf=400,
npts=10001,
max_iter=1000,
etot_tol=1e-8,
eig_tol=1e-12,
mix_ratio=0.7,
jastrows='generateJ12',
sqd_jastrow=True,
sqd_jastrow_qmc=False,
vmc_timestep=0.5,
perform_opt=False,
opt=None,
opt_calcs=None,
sample_factor=1.0,
block_opt=False,
skip_submit_opt=False,
qmc_calcs=None,
estimators=None,
block_qmc=False,
force_write=False,
skip_submit_qmc=False,
basepath='',
directory='qmc_sqd',
hfdir='hf',
optdir='opt',
qmcdir='qmc',
hfjob=None,
optjob=None,
qmcjob=None,
opt_dependencies=None,
return_list=True):
if system is None:
error('system is a required input to sqd_qmc')
#end if
if identifier != '':
directory = directory + '_' + identifier
qmcid = identifier
else:
qmcid = 'qmc'
#end if
hfid = 'hf'
hfpath = os.path.join(basepath, directory, hfdir)
optpath = os.path.join(basepath, directory, optdir)
qmcpath = os.path.join(basepath, directory, qmcdir)
sys = system.copy()
#add vmc timestep and nonlocalmoves to qmc_calcs, if requested
if qmc_calcs != None and vmc_timestep != None:
for calc in qmc_calcs:
if isinstance(calc, loop):
calc = calc.qmc
#end if
if isinstance(calc, vmc) or isinstance(calc, linear) or isinstance(
calc, cslinear) and not 'timestep' in calc:
calc.timestep = vmc_timestep
#end if
#end for
#end if
hf = generate_sqd(identifier=hfid,
path=hfpath,
job=hfjob,
system=sys,
filling=filling,
updown=updown,
up=up,
down=down,
grid_type=grid_type,
ri=ri,
rf=rf,
npts=npts,
max_iter=max_iter,
etot_tol=etot_tol,
eig_tol=eig_tol,
mix_ratio=mix_ratio)
qmc = generate_qmcpack(identifier=qmcid,
path=qmcpath,
job=qmcjob,
block=block_qmc,
force_write=force_write,
skip_submit=skip_submit_qmc,
input_type='basic',
system=sys,
jastrows=jastrows,
estimators=estimators,
calculations=qmc_calcs)
qmc.depends(hf, 'orbitals')
if sqd_jastrow_qmc:
qmc.depends(hf, 'jastrow')
#end if
sims = obj(hf=hf, qmc=qmc)
if perform_opt:
opt_sys = sys
optjob.set_processes()
opt = generate_qmcpack(identifier='opt',
path=optpath,
job=optjob,
block=block_opt,
skip_submit=skip_submit_opt,
force_write=force_write,
input_type='opt_jastrow',
system=opt_sys,
jastrows=jastrows,
timestep=vmc_timestep,
sample_factor=sample_factor,
opt_calcs=opt_calcs,
processes=optjob.processes,
threads=optjob.threads)
#end if
if opt is not None:
if sqd_jastrow:
opt.depends(hf, 'jastrow')
#end if
opt.depends(hf, 'orbitals')
if opt_dependencies != None:
opt.depends(*opt_dependencies)
#end if
sims.opt = opt
qmc.depends(opt, 'jastrow')
#end if
if return_list:
order = ['hf', 'opt', 'qmc']
simlist = []
for simid in order:
if simid in sims:
simlist.append(sims[simid])
del sims[simid]
#end if
#end for
return simlist
else:
return sims
def basic_qmc(identifier='',
system=None,
pseudos=None,
functional=None,
folded_dft=True,
ecut=200,
ecutrho=None,
conv_thr=1e-8,
mixing_beta=.7,
nosym=True,
nscf=False,
hubbard_u=None,
start_mag=None,
kinetic_E=False,
wfconvert=False,
bconds=None,
jastrows='generateJ12',
meshfactor=1.0,
det_format='new',
precision='float',
vmc_timestep=None,
nonlocalmoves=None,
perform_opt=False,
opt=None,
opt_calcs=None,
opt_kpoint=None,
sample_factor=1.0,
block_opt=False,
skip_submit_opt=False,
qmc_calcs=None,
estimators=None,
corrections=None,
block_qmc=False,
force_write=False,
skip_submit_qmc=False,
basepath='',
directory='qmc_calc',
dftdir='scf',
dftoptdir='scfopt',
optdir='opt',
qmcdir='qmc',
scfjob=None,
p2cjob=None,
p2qjob=None,
wfcjob=None,
optjob=None,
qmcjob=None,
dft_dependencies=None,
opt_dependencies=None,
remove_cell=False,
return_list=True):
if p2cjob is None:
p2cjob = Job(cores=1)
#end if
if p2qjob is None:
p2qjob = Job(cores=1)
#end if
if wfcjob is None:
wfcjob = Job(cores=1)
#end if
if system is None:
error('system is a required input to basic_qmc')
#end if
if pseudos is None:
error('pseudos is a required input to basic_qmc')
#end if
if identifier != '':
directory = directory + '_' + identifier
qmcid = identifier
else:
qmcid = 'qmc'
#end if
dftpath = os.path.join(basepath, directory, dftdir)
dftoptpath = os.path.join(basepath, directory, dftoptdir)
optpath = os.path.join(basepath, directory, optdir)
qmcpath = os.path.join(basepath, directory, qmcdir)
dftpseudos, qmcpseudos = sort_pseudos(pseudos)
sys = system.copy()
structdep = None
if dft_dependencies != None:
for dep in dft_dependencies:
if dep[1] == 'structure':
structdep = dep
#end if
#end for
#end if
#add vmc timestep and nonlocalmoves to qmc_calcs, if requested
if qmc_calcs != None:
for calc in qmc_calcs:
if isinstance(calc, loop):
calc = calc.qmc
#end if
if isinstance(calc, vmc) or isinstance(calc, linear) or isinstance(
calc, cslinear):
if vmc_timestep != None and not 'timestep' in calc:
calc.timestep = vmc_timestep
#end if
if nonlocalmoves != None:
calc.nonlocalpp = nonlocalmoves
#end if
elif isinstance(calc, dmc):
if nonlocalmoves != None:
calc.nonlocalmoves = nonlocalmoves
#end if
#end if
#end for
#end if
if not nscf:
scf_id = 'scf'
scf_it = 'scf'
else:
scf_id = 'nscf'
scf_it = 'nscf'
#end if
scf = generate_pwscf(identifier=scf_id,
path=dftpath,
job=scfjob,
input_type=scf_it,
input_dft=functional,
ecut=ecut,
ecutrho=ecutrho,
conv_thr=conv_thr,
mixing_beta=mixing_beta,
nosym=nosym,
hubbard_u=hubbard_u,
start_mag=start_mag,
pseudos=dftpseudos,
system=sys,
use_folded=folded_dft)
p2q = generate_pw2qmcpack(identifier='p2q',
path=dftpath,
job=p2qjob,
write_psir=False)
if wfconvert:
wfc = generate_wfconvert(identifier='wfc',
path=dftpath,
job=wfcjob,
spline=False)
#end if
qmc = generate_qmcpack(identifier=qmcid,
path=qmcpath,
job=qmcjob,
block=block_qmc,
force_write=force_write,
skip_submit=skip_submit_qmc,
input_type='basic',
pseudos=qmcpseudos,
system=sys,
bconds=bconds,
remove_cell=remove_cell,
jastrows=jastrows,
meshfactor=meshfactor,
det_format=det_format,
precision=precision,
estimators=estimators,
corrections=corrections,
calculations=qmc_calcs)
sims = obj(scf=scf, p2q=p2q, qmc=qmc)
if dft_dependencies != None:
scf.depends(*dft_dependencies)
#end if
p2q.depends(scf, 'orbitals')
if wfconvert:
sims.wfc = wfc
wfc.depends(p2q, 'orbitals')
qmc.depends(wfc, 'orbitals')
else:
qmc.depends(p2q, 'orbitals')
#end if
if structdep != None:
qmc.depends(structdep)
#end if
if not perform_opt and opt is None and opt_dependencies != None:
qmc.depends(*opt_dependencies)
#end if
if perform_opt:
if wfconvert:
orbdep = wfc
else:
orbdep = p2q
#end if
opt_sys = sys
if opt_kpoint != None:
kaxes = opt_sys.structure.kaxes.copy()
k = generate_kpoint(opt_kpoint, kaxes, grids=not nscf)
opt_kgrid = k.kgrid
opt_kshift = k.kshift
dftopt_kshift = k.dft_kgrid
dftopt_kgrid = k.dft_kshift
opt_sys = opt_sys.copy()
opt_sys.structure.clear_kpoints()
opt_sys.structure.add_kpoints([k.kpoint], [1.0])
scfopt = generate_pwscf(identifier=scf_id,
path=dftoptpath,
job=scfjob,
input_type=scf_it,
input_dft=functional,
ecut=ecut,
conv_thr=conv_thr,
nosym=nosym,
hubbard_u=hubbard_u,
start_mag=start_mag,
pseudos=dftpseudos,
system=opt_sys,
kgrid=dftopt_kgrid,
kshift=dftopt_kshift)
p2qopt = generate_pw2qmcpack(identifier='p2q',
path=dftoptpath,
job=p2qjob,
write_psir=False)
if wfconvert:
wfcopt = generate_wfconvert(identifier='wfc',
path=dftoptpath,
job=wfcjob,
spline=False)
#end if
if dft_dependencies != None:
scfopt.depends(*dft_dependencies)
#end if
p2qopt.depends(scfopt, 'orbitals')
sims.set(scfopt=scfopt, p2qopt=p2qopt)
if wfconvert:
sims.wfcopt = wfcopt
wfcopt.depends(p2qopt, 'orbitals')
orbdep = wfcopt
else:
orbdep = p2qopt
#end if
#end if
optjob.set_processes()
opt = generate_qmcpack(identifier='opt',
path=optpath,
job=optjob,
block=block_opt,
skip_submit=skip_submit_opt,
force_write=force_write,
input_type='opt_jastrow',
pseudos=qmcpseudos,
system=opt_sys,
bconds=bconds,
remove_cell=remove_cell,
jastrows=jastrows,
meshfactor=meshfactor,
det_format=det_format,
precision=precision,
timestep=vmc_timestep,
nonlocalpp=nonlocalmoves,
corrections=[],
sample_factor=sample_factor,
opt_calcs=opt_calcs,
processes=optjob.processes,
threads=optjob.threads)
opt.depends(orbdep, 'orbitals')
if structdep != None:
opt.depends(structdep)
#end if
if opt_dependencies != None:
opt.depends(*opt_dependencies)
#end if
if kinetic_E and opt_kpoint != None:
p2copt = generate_pw2casino(identifier='p2c',
path=dftoptpath,
job=p2cjob)
p2copt.depends(scfopt, 'orbitals')
sims.p2copt = p2copt
#end if
#end if
if opt is not None:
sims.opt = opt
qmc.depends(opt, 'jastrow')
#end if
if kinetic_E:
p2c = generate_pw2casino(identifier='p2c', path=dftpath, job=p2cjob)
p2c.depends(scf, 'orbitals')
sims.p2c = p2c
#end if
if return_list:
order = [
'scfopt', 'p2copt', 'p2qopt', 'wfcopt', 'opt', 'scf', 'p2c', 'p2q',
'wfc', 'qmc'
]
simlist = []
for simid in order:
if simid in sims:
simlist.append(sims[simid])
del sims[simid]
#end if
#end for
return simlist
else:
return sims
def twist_averaged_qmc(identifier = '',
system = None,
pseudos = None,
functional = None,
jastrows = 'generateJ12',
meshfactor = 1.0,
ecut = 200,
conv_thr = 1e-8,
kgrid = None,
kshift = None,
kinetic_E = True,
shared_orb = True,
perform_opt= False,
opt = None,
opt_calcs = None,
opt_kpoint = (0,0,0),
block_opt = False,
qmc_calcs = None,
force_write= False,
block_qmc = False,
basepath = '',
directory = 'twist_average',
dftdir = 'dft',
optdir = 'opt',
qmcdir = 'qmc',
dftjob = None,
p2cjob = None,
p2qjob = None,
wfcjob = None,
optjob = None,
qmcjob = None):
error('do not use this function (twist_averaged_qmc) unless you update it!')
if p2cjob is None:
p2cjob = Job(cores=1)
#end if
if p2qjob is None:
p2qjob = Job(cores=1)
#end if
if wfcjob is None:
wfcjob = Job(cores=1)
#end if
sims = []
if system is None:
error('system is a required input to basic_qmc')
#end if
if pseudos is None:
error('pseudos is a required input to basic_qmc')
#end if
if identifier!='':
directory = directory+'_'+identifier
qmcid = identifier
else:
qmcid = 'qmc'
#end if
dftpseudos,qmcpseudos = sort_pseudos(pseudos)
structure = system.structure
if kgrid!=None and kshift!=None:
system = system.copy()
structure = system.structure
structure.clear_kpoints()
structure.add_kmesh(kgrid,kshift)
#end if
if shared_orb:
kpoints = ['shared_orb']
else:
kpoints = structure.kpoints
#end if
optpath = os.path.join(basepath,directory,optdir)
qmcpath = os.path.join(basepath,directory,qmcdir)
if perform_opt and opt is None:
optsims = optimization(
identifier = identifier,
system = system,
pseudos = pseudos,
functional = functional,
jastrows = jastrows,
meshfactor = meshfactor,
ecut = ecut,
conv_thr = conv_thr,
kinetic_E = kinetic_E,
block_qmc = block_opt,
force_write= force_write,
opt_calcs = opt_calcs,
opt_kpoint = opt_kpoint,
basepath = os.path.join(basepath,directory),
dftjob = dftjob,
p2cjob = p2cjob,
p2qjob = p2qjob,
wfcjob = wfcjob,
optjob = optjob
)
opt = optsims[-1]
sims.extend(optsims)
#end if
n=0
qmcs = []
for kpoint in kpoints:
if shared_orb:
sys = system
idext = ''
else:
sys = system.copy()
sys.structure.kpoints = array([kpoint])
idext = '_'+str(n).zfill(3)
#end if
dftpath = os.path.join(basepath,directory,dftdir+idext)
if sys.folded_system!=None:
dftsys = sys.folded_system
else:
dftsys = sys
#end if
scf = generate_pwscf(
identifier = 'scf',
path = dftpath,
job = dftjob,
input_type = 'scf',
input_dft = functional,
ecut = ecut,
conv_thr = conv_thr,
pseudos = dftpseudos,
system = dftsys
)
p2q = generate_pw2qmcpack(
identifier = 'p2q',
path = dftpath,
job = p2qjob,
write_psir = False
)
wfc = generate_wfconvert(
identifier = 'wfc',
path = dftpath,
job = wfcjob,
spline = False
)
qmc = generate_qmcpack(
identifier = qmcid+'_twist'+idext,
path = qmcpath,
job = qmcjob,
block = block_qmc,
force_write= force_write,
input_type = 'basic',
pseudos = qmcpseudos,
system = sys,
jastrows = jastrows,
meshfactor = meshfactor,
calculations = qmc_calcs
)
qmcs.append(qmc)
p2q.depends(scf,'orbitals')
wfc.depends(p2q,'orbitals')
qmc.depends(wfc,'orbitals')
if opt is not None:
qmc.depends(opt,'jastrow')
#end if
sims += [scf,p2q,wfc]
if kinetic_E:
p2c = generate_pw2casino(
identifier = 'p2c',
path = dftpath,
job = p2cjob
)
p2c.depends(scf,'orbitals')
sims.append(p2c)
#end if
n+=1
#end for
if shared_orb:
sims.extend(qmcs)
else:
taqmc = BundledQmcpack(
identifier = identifier,
path = qmcpath,
job = qmcjob,
block = block_qmc,
force_write= force_write,
app_name = 'qmcapp_complex',
sims = qmcs,
system = system
)
sims.append(taqmc)
for qmc in qmcs:
qmc.block = True
#end for
#end if
return sims
def optimization(identifier = '',
system = None,
pseudos = None,
functional = None,
jastrows = 'generateJ12',
meshfactor = 1.0,
ecut = 200,
conv_thr = 1e-8,
kinetic_E = True,
block_qmc = False,
force_write= False,
opt_calcs = None,
opt_kpoint = None,
basepath = '',
directory = 'optimization',
dftdir = 'dft',
optdir = 'opt',
dftjob = None,
p2cjob = None,
p2qjob = None,
wfcjob = None,
optjob = None):
error('do not use this function (optimization) unless you update it!')
if p2cjob is None:
p2cjob = Job(cores=1)
#end if
if p2qjob is None:
p2qjob = Job(cores=1)
#end if
if wfcjob is None:
wfcjob = Job(cores=1)
#end if
if system is None:
error('system is a required input to optimization')
#end if
if pseudos is None:
error('pseudos is a required input to optimization')
#end if
if identifier!='':
directory = directory+'_'+identifier
qmcid = identifier
else:
qmcid = 'qmc'
#end if
dftpath = os.path.join(basepath,directory,dftdir)
optpath = os.path.join(basepath,directory,optdir)
dftpseudos,qmcpseudos = sort_pseudos(pseudos)
sys = system.copy()
if opt_kpoint!=None:
sys.structure.kpoints = array([array(opt_kpoint)])
#end if
optjob.set_processes()
if sys.folded_system!=None:
dftsys = sys.folded_system
else:
dftsys = sys
#end if
scf = generate_pwscf(
identifier = 'scf',
path = dftpath,
job = dftjob,
input_type = 'scf',
input_dft = functional,
ecut = ecut,
conv_thr = conv_thr,
pseudos = dftpseudos,
system = dftsys
)
p2q = generate_pw2qmcpack(
identifier = 'p2q',
path = dftpath,
job = p2qjob,
write_psir = False
)
wfc = generate_wfconvert(
identifier = 'wfc',
path = dftpath,
job = wfcjob,
spline = False
)
opt = generate_qmcpack(
identifier = 'opt',
path = optpath,
job = optjob,
block = block_qmc,
force_write= force_write,
input_type = 'opt_jastrow',
pseudos = qmcpseudos,
system = sys,
jastrows = jastrows,
meshfactor = meshfactor,
opt_calcs = opt_calcs,
processes = optjob.processes,
threads = optjob.threads
)
p2q.depends(scf,'orbitals')
wfc.depends(p2q,'orbitals')
opt.depends(wfc,'orbitals')
if kinetic_E:
p2c = generate_pw2casino(
identifier = 'p2c',
path = dftpath,
job = p2cjob
)
p2c.depends(scf,'orbitals')
sims = [scf,p2c,p2q,wfc,opt]
else:
sims = [scf,p2q,wfc,opt]
#end if
return sims
def sqd_qmc(identifier = '',
system = None,
filling = None,
updown = None,
down = None,
up = None,
grid_type = 'log',
ri = 1e-6,
rf = 400,
npts = 10001,
max_iter = 1000,
etot_tol = 1e-8,
eig_tol = 1e-12,
mix_ratio = 0.7,
jastrows = 'generateJ12',
sqd_jastrow = True,
sqd_jastrow_qmc = False,
vmc_timestep = 0.5,
perform_opt = False,
opt = None,
opt_calcs = None,
sample_factor = 1.0,
block_opt = False,
skip_submit_opt = False,
qmc_calcs = None,
estimators = None,
block_qmc = False,
force_write = False,
skip_submit_qmc = False,
basepath = '',
directory = 'qmc_sqd',
hfdir = 'hf',
optdir = 'opt',
qmcdir = 'qmc',
hfjob = None,
optjob = None,
qmcjob = None,
opt_dependencies = None,
return_list = True):
if system is None:
error('system is a required input to sqd_qmc')
#end if
if identifier!='':
directory = directory+'_'+identifier
qmcid = identifier
else:
qmcid = 'qmc'
#end if
hfid = 'hf'
hfpath = os.path.join(basepath,directory,hfdir)
optpath = os.path.join(basepath,directory,optdir)
qmcpath = os.path.join(basepath,directory,qmcdir)
sys = system.copy()
#add vmc timestep and nonlocalmoves to qmc_calcs, if requested
if qmc_calcs!=None and vmc_timestep!=None:
for calc in qmc_calcs:
if isinstance(calc,loop):
calc = calc.qmc
#end if
if isinstance(calc,vmc) or isinstance(calc,linear) or isinstance(calc,cslinear) and not 'timestep' in calc:
calc.timestep = vmc_timestep
#end if
#end for
#end if
hf = generate_sqd(
identifier = hfid,
path = hfpath,
job = hfjob,
system = sys,
filling = filling,
updown = updown,
up = up,
down = down,
grid_type = grid_type ,
ri = ri ,
rf = rf ,
npts = npts ,
max_iter = max_iter ,
etot_tol = etot_tol ,
eig_tol = eig_tol ,
mix_ratio = mix_ratio
)
qmc = generate_qmcpack(
identifier = qmcid,
path = qmcpath,
job = qmcjob,
block = block_qmc,
force_write= force_write,
skip_submit= skip_submit_qmc,
input_type = 'basic',
system = sys,
jastrows = jastrows,
estimators = estimators,
calculations = qmc_calcs
)
qmc.depends(hf,'orbitals')
if sqd_jastrow_qmc:
qmc.depends(hf,'jastrow')
#end if
sims = obj(
hf = hf,
qmc = qmc
)
if perform_opt:
opt_sys = sys
optjob.set_processes()
opt = generate_qmcpack(
identifier = 'opt',
path = optpath,
job = optjob,
block = block_opt,
skip_submit= skip_submit_opt,
force_write= force_write,
input_type = 'opt_jastrow',
system = opt_sys,
jastrows = jastrows,
timestep = vmc_timestep,
sample_factor = sample_factor,
opt_calcs = opt_calcs,
processes = optjob.processes,
threads = optjob.threads
)
#end if
if opt is not None:
if sqd_jastrow:
opt.depends(hf,'jastrow')
#end if
opt.depends(hf,'orbitals')
if opt_dependencies!=None:
opt.depends(*opt_dependencies)
#end if
sims.opt = opt
qmc.depends(opt,'jastrow')
#end if
if return_list:
order = ['hf','opt','qmc']
simlist = []
for simid in order:
if simid in sims:
simlist.append(sims[simid])
del sims[simid]
#end if
#end for
return simlist
else:
return sims
def basic_qmc(identifier = '',
system = None,
pseudos = None,
functional = None,
folded_dft = True,
ecut = 200,
ecutrho = None,
conv_thr = 1e-8,
mixing_beta = .7,
nosym = True,
nscf = False,
hubbard_u = None,
start_mag = None,
kinetic_E = False,
wfconvert = False,
bconds = None,
jastrows = 'generateJ12',
meshfactor = 1.0,
det_format = 'new',
precision = 'float',
vmc_timestep = None,
nonlocalmoves = None,
perform_opt = False,
opt = None,
opt_calcs = None,
opt_kpoint = None,
sample_factor = 1.0,
block_opt = False,
skip_submit_opt = False,
qmc_calcs = None,
estimators = None,
corrections = None,
block_qmc = False,
force_write = False,
skip_submit_qmc = False,
basepath = '',
directory = 'qmc_calc',
dftdir = 'scf',
dftoptdir = 'scfopt',
optdir = 'opt',
qmcdir = 'qmc',
scfjob = None,
p2cjob = None,
p2qjob = None,
wfcjob = None,
optjob = None,
qmcjob = None,
dft_dependencies = None,
opt_dependencies = None,
remove_cell = False,
return_list = True):
if p2cjob is None:
p2cjob = Job(cores=1)
#end if
if p2qjob is None:
p2qjob = Job(cores=1)
#end if
if wfcjob is None:
wfcjob = Job(cores=1)
#end if
if system is None:
error('system is a required input to basic_qmc')
#end if
if pseudos is None:
error('pseudos is a required input to basic_qmc')
#end if
if identifier!='':
directory = directory+'_'+identifier
qmcid = identifier
else:
qmcid = 'qmc'
#end if
dftpath = os.path.join(basepath,directory,dftdir)
dftoptpath = os.path.join(basepath,directory,dftoptdir)
optpath = os.path.join(basepath,directory,optdir)
qmcpath = os.path.join(basepath,directory,qmcdir)
dftpseudos,qmcpseudos = sort_pseudos(pseudos)
sys = system.copy()
structdep = None
if dft_dependencies!=None:
for dep in dft_dependencies:
if dep[1]=='structure':
structdep = dep
#end if
#end for
#end if
#add vmc timestep and nonlocalmoves to qmc_calcs, if requested
if qmc_calcs!=None:
for calc in qmc_calcs:
if isinstance(calc,loop):
calc = calc.qmc
#end if
if isinstance(calc,vmc) or isinstance(calc,linear) or isinstance(calc,cslinear):
if vmc_timestep!=None and not 'timestep' in calc:
calc.timestep = vmc_timestep
#end if
if nonlocalmoves!=None:
calc.nonlocalpp = nonlocalmoves
#end if
elif isinstance(calc,dmc):
if nonlocalmoves!=None:
calc.nonlocalmoves = nonlocalmoves
#end if
#end if
#end for
#end if
if not nscf:
scf_id = 'scf'
scf_it = 'scf'
else:
scf_id = 'nscf'
scf_it = 'nscf'
#end if
scf = generate_pwscf(
identifier = scf_id,
path = dftpath,
job = scfjob,
input_type = scf_it,
input_dft = functional,
ecut = ecut,
ecutrho = ecutrho,
conv_thr = conv_thr,
mixing_beta = mixing_beta,
nosym = nosym,
hubbard_u = hubbard_u,
start_mag = start_mag,
pseudos = dftpseudos,
system = sys,
use_folded = folded_dft
)
p2q = generate_pw2qmcpack(
identifier = 'p2q',
path = dftpath,
job = p2qjob,
write_psir = False
)
if wfconvert:
wfc = generate_wfconvert(
identifier = 'wfc',
path = dftpath,
job = wfcjob,
spline = False
)
#end if
qmc = generate_qmcpack(
identifier = qmcid,
path = qmcpath,
job = qmcjob,
block = block_qmc,
force_write = force_write,
skip_submit = skip_submit_qmc,
input_type = 'basic',
pseudos = qmcpseudos,
system = sys,
bconds = bconds,
remove_cell = remove_cell,
jastrows = jastrows,
meshfactor = meshfactor,
det_format = det_format,
precision = precision,
estimators = estimators,
corrections = corrections,
calculations = qmc_calcs
)
sims = obj(
scf = scf,
p2q = p2q,
qmc = qmc
)
if dft_dependencies!=None:
scf.depends(*dft_dependencies)
#end if
p2q.depends(scf,'orbitals')
if wfconvert:
sims.wfc = wfc
wfc.depends(p2q,'orbitals')
qmc.depends(wfc,'orbitals')
else:
qmc.depends(p2q,'orbitals')
#end if
if structdep!=None:
qmc.depends(structdep)
#end if
if not perform_opt and opt is None and opt_dependencies!=None:
qmc.depends(*opt_dependencies)
#end if
if perform_opt:
if wfconvert:
orbdep = wfc
else:
orbdep = p2q
#end if
opt_sys = sys
if opt_kpoint!=None:
kaxes = opt_sys.structure.kaxes.copy()
k = generate_kpoint(opt_kpoint,kaxes,grids=not nscf)
opt_kgrid = k.kgrid
opt_kshift = k.kshift
dftopt_kshift = k.dft_kgrid
dftopt_kgrid = k.dft_kshift
opt_sys = opt_sys.copy()
opt_sys.structure.clear_kpoints()
opt_sys.structure.add_kpoints([k.kpoint],[1.0])
scfopt = generate_pwscf(
identifier = scf_id,
path = dftoptpath,
job = scfjob,
input_type = scf_it,
input_dft = functional,
ecut = ecut,
conv_thr = conv_thr,
nosym = nosym,
hubbard_u = hubbard_u,
start_mag = start_mag,
pseudos = dftpseudos,
system = opt_sys,
kgrid = dftopt_kgrid,
kshift = dftopt_kshift
)
p2qopt = generate_pw2qmcpack(
identifier = 'p2q',
path = dftoptpath,
job = p2qjob,
write_psir = False
)
if wfconvert:
wfcopt = generate_wfconvert(
identifier = 'wfc',
path = dftoptpath,
job = wfcjob,
spline = False
)
#end if
if dft_dependencies!=None:
scfopt.depends(*dft_dependencies)
#end if
p2qopt.depends(scfopt,'orbitals')
sims.set(
scfopt = scfopt,
p2qopt = p2qopt
)
if wfconvert:
sims.wfcopt = wfcopt
wfcopt.depends(p2qopt,'orbitals')
orbdep = wfcopt
else:
orbdep = p2qopt
#end if
#end if
optjob.set_processes()
opt = generate_qmcpack(
identifier = 'opt',
path = optpath,
job = optjob,
block = block_opt,
skip_submit= skip_submit_opt,
force_write= force_write,
input_type = 'opt_jastrow',
pseudos = qmcpseudos,
system = opt_sys,
bconds = bconds,
remove_cell= remove_cell,
jastrows = jastrows,
meshfactor = meshfactor,
det_format = det_format,
precision = precision,
timestep = vmc_timestep,
nonlocalpp = nonlocalmoves,
corrections= [],
sample_factor = sample_factor,
opt_calcs = opt_calcs,
processes = optjob.processes,
threads = optjob.threads
)
opt.depends(orbdep,'orbitals')
if structdep!=None:
opt.depends(structdep)
#end if
if opt_dependencies!=None:
opt.depends(*opt_dependencies)
#end if
if kinetic_E and opt_kpoint!=None:
p2copt = generate_pw2casino(
identifier = 'p2c',
path = dftoptpath,
job = p2cjob
)
p2copt.depends(scfopt,'orbitals')
sims.p2copt = p2copt
#end if
#end if
if opt is not None:
sims.opt = opt
qmc.depends(opt,'jastrow')
#end if
if kinetic_E:
p2c = generate_pw2casino(
identifier = 'p2c',
path = dftpath,
job = p2cjob
)
p2c.depends(scf,'orbitals')
sims.p2c = p2c
#end if
if return_list:
order = ['scfopt','p2copt','p2qopt','wfcopt','opt','scf','p2c','p2q','wfc','qmc']
simlist = []
for simid in order:
if simid in sims:
simlist.append(sims[simid])
del sims[simid]
#end if
#end for
return simlist
else:
return sims