# Job Definitions (MPI Tasks, MP Threading, PBS Queue, Time, etc.) scf_job = Job(app=pwscf,serial=True) p2q_job = Job(app=pw2qmcpack,serial=True) opt_job = Job(threads=4,app=qmcpack,serial=True) dmc_job = Job(threads=4,app=qmcpack,serial=True) # System To Be Simulated structure = Structure() structure.read_xyz('H2O.xyz') structure.bounding_box( box = 'cubic', scale = 1.5 ) structure.add_kmesh( kgrid = (1,1,1), kshift = (0,0,0) ) H2O_molecule = PhysicalSystem( structure = structure, net_charge = 0, net_spin = 0, O = 6, H = 1, ) sims = [] # DFT SCF To Generate Converged Density scf = generate_pwscf( identifier = 'scf', path = '.',
#generate the C20 physical system # specify the xyz file structure_file = 'c20.cage.xyz' # make an empty structure object structure = Structure() # read in the xyz file structure.read_xyz(structure_file) # place a bounding box around the structure structure.bounding_box( box='cubic', # cube shaped cell scale=1.5 # 50% extra space ) # make it a gamma point cell structure.add_kmesh( kgrid=(1, 1, 1), # Monkhorst-Pack grid kshift=(0, 0, 0) # and shift ) # add electronic information c20 = PhysicalSystem( structure=structure, # C20 structure net_charge=0, # net charge in units of e net_spin=0, # net spin in units of e-spin C=4 # C has 4 valence electrons ) #generate the simulations for the qmc workflow qsims = basic_qmc( # subdirectory of runs directory='c20_test', # description of the physical system system=c20,
#generate the C20 physical system # specify the xyz file structure_file = 'c20.cage.xyz' # make an empty structure object structure = Structure() # read in the xyz file structure.read_xyz(structure_file) # place a bounding box around the structure structure.bounding_box( box = 'cubic', # cube shaped cell scale = 1.5 # 50% extra space ) # make it a gamma point cell structure.add_kmesh( kgrid = (1,1,1), # Monkhorst-Pack grid kshift = (0,0,0) # and shift ) # add electronic information c20 = PhysicalSystem( structure = structure, # C20 structure net_charge = 0, # net charge in units of e net_spin = 0, # net spin in units of e-spin C = 4 # C has 4 valence electrons ) #generate the simulations for the qmc workflow qsims = basic_qmc( # subdirectory of runs directory = 'c20_test', # description of the physical system