plt.gca().set_aspect('equal')
draw()
print("etot(eV): ", etot * evpmol)
# writes out the occ matrix
# this is the same as metro1
ofile = open((out_filenm), 'w')
np.save(ofile, n)
np.save(ofile, m)
np.save(ofile, ntotmol)
np.save(ofile, occm)
np.save(ofile, etot)
if (bbcharg):
np.save(ofile, occm_ch)
np.save(ofile, occm_higd)
np.save(ofile, dipoles)
ofile.close()
ifilout.close()
"""
if __name__ == '__main__':
args = scripts.get_args()
logger = scripts.get_logger(quiet=args.quiet, debug=args.debug)
simulation = Metro2(args)
return args
def simulation_wrapper(args):
try:
logger.debug("simulation wrapper called, initialising...")
sim = metro1.Metro1(args)
logger.debug("starting simulation...")
sim.start()
logger.debug("simulation complete.")
except Exception as e:
logger.warning(e.message)
if __name__ == '__main__':
args = get_args()
logger = scripts.get_logger(debug=args.debug, quiet=args.quiet, namespace='analytics')
pool = mp.Pool()
dt = time.time()
sim_idx = 0
for n_idx in range(args.n_min, args.n_max+1, args.n_step):
for m_idx in range(args.m_min, args.m_max+1, args.m_step):
for p_idx in range(0, int((args.p_max-args.p_min)/args.p_step)): # range is integer only, can't do floats
sim_args = scripts.get_args(default=True)
sim_args.n_samples = args.n_samples
sim_args.n = int(n_idx)
sim_args.m = int(m_idx)
sim_args.b = args.b
sim_args.cov = (float(p_idx)/float(sim_args.n*sim_args.m))+0.001
sim_args.kt = args.kt/(sim_args.kelperev*sim_args.hartree)
if p_idx >= sim_args.n or p_idx >= sim_args.m:
break