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