def generate_cusp_correction(**kwargs):
kwargs['input_type'] = 'basic'
kwargs['bconds'] = 'nnn'
kwargs['jastrows'] = []
kwargs['corrections'] = []
kwargs['calculations'] = []
sim_args, inp_args = Simulation.separate_inputs(kwargs)
input_type = inp_args.input_type
del inp_args.input_type
input = generate_qmcpack_input(input_type, **inp_args)
wf = input.get('wavefunction')
if not 'determinantset' in wf:
Qmcpack.class_error(
'wavefunction does not have determinantset, cannot create cusp correction',
'generate_cusp_correction')
#end if
wf.determinantset.cuspcorrection = True
sim_args.input = input
qmcpack = Qmcpack(**sim_args)
return qmcpack
def generate_qmcpack(**kwargs):
sim_args,inp_args = Qmcpack.separate_inputs(kwargs)
exc = None
if 'excitation' in inp_args:
exc = deepcopy(inp_args.excitation)
#end if
spp = None
if 'spin_polarized' in inp_args:
spp = deepcopy(inp_args.spin_polarized)
#end if
if 'input' not in sim_args:
sim_args.input = generate_qmcpack_input(**inp_args)
#end if
qmcpack = Qmcpack(**sim_args)
if exc is not None:
qmcpack.excitation = exc
#end if
if spp is not None:
qmcpack.spin_polarized = spp
#end if
return qmcpack
def generate_qmcpack(**kwargs):
has_input = 'input_type' in kwargs
if has_input:
input_type = kwargs['input_type']
del kwargs['input_type']
#end if
overlapping_kw = set(['system'])
kw = set(kwargs.keys())
sim_kw = kw & Simulation.allowed_inputs
inp_kw = (kw - sim_kw) | (kw & overlapping_kw)
sim_args = dict()
inp_args = dict()
for kw in sim_kw:
sim_args[kw] = kwargs[kw]
#end for
for kw in inp_kw:
inp_args[kw] = kwargs[kw]
#end for
if 'pseudos' in inp_args and inp_args['pseudos']!=None:
if 'files' in sim_args:
sim_args['files'] = list(sim_args['files'])
else:
sim_args['files'] = list()
#end if
sim_args['files'].extend(list(inp_args['pseudos']))
#end if
if 'system' in inp_args and isinstance(inp_args['system'],PhysicalSystem):
inp_args['system'] = inp_args['system'].copy()
#end if
sim_args['input'] = generate_qmcpack_input(input_type,**inp_args)
qmcpack = Qmcpack(**sim_args)
return qmcpack
def generate_qmcpack(**kwargs):
sim_args,inp_args = Qmcpack.separate_inputs(kwargs)
if 'input' not in sim_args:
sim_args.input = generate_qmcpack_input(**inp_args)
#end if
qmcpack = Qmcpack(**sim_args)
return qmcpack
def generate_qmcpack(**kwargs):
sim_args, inp_args = Qmcpack.separate_inputs(kwargs)
if not 'input' in sim_args:
input_type = inp_args.input_type
del inp_args.input_type
sim_args.input = generate_qmcpack_input(input_type, **inp_args)
#end if
qmcpack = Qmcpack(**sim_args)
return qmcpack
def generate_qmcpack(**kwargs):
sim_args,inp_args = Simulation.separate_inputs(kwargs)
if not 'input' in sim_args:
input_type = inp_args.input_type
del inp_args.input_type
sim_args.input = generate_qmcpack_input(input_type,**inp_args)
#end if
qmcpack = Qmcpack(**sim_args)
return qmcpack
def generate_cusp_correction(**kwargs):
kwargs['input_type'] = 'basic'
kwargs['bconds'] = 'nnn'
kwargs['jastrows'] = []
kwargs['corrections'] = []
kwargs['calculations'] = []
sim_args,inp_args = Simulation.separate_inputs(kwargs)
input_type = inp_args.input_type
del inp_args.input_type
input = generate_qmcpack_input(input_type,**inp_args)
wf = input.get('wavefunction')
if not 'determinantset' in wf:
Qmcpack.class_error('wavefunction does not have determinantset, cannot create cusp correction','generate_cusp_correction')
#end if
wf.determinantset.cuspcorrection = True
sim_args.input = input
qmcpack = Qmcpack(**sim_args)
return qmcpack
