# 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
