def main():
init_logging()
prms = ParamsManager()
i=0
# while not prms.check_saved():
while True:
# print("Not all Parameters Converged!")
# print(list(map(str,prms._actual_params)))
print("BIG GAMESS computation number: "+str(i))
run = Run(run_name=config['run_name'],
tset_path=config['training_set_path'])
run.index = 'DENS-'+str(i)
trset = TrainingSet(config['training_set_path'],
config['training_set_file'])
prms.prms = dict(tta=[13.300000190734863],
ttb=[1.5299999713897705],
cxhf=[0.157706],
omega=[0.3],
cx_aa=[0.842294, 0.726479, 1.04760, -5.70635, 13.2794],
cc_aa=[1.000000, -4.33879, 18.2308, -31.7430, 17.2901],
cc_ab=[1.000000, 2.37031, -11.3995, 6.58405, -3.78132])
# optim = Optim(['tta', 'ttb'])
optim = Optim(['tta', 'ttb', 'cx_aa_0','cx_aa_1','cx_aa_2','cx_aa_3','cc_aa_1','cc_aa_2','cc_aa_3','cc_ab_1','cc_ab_2','cc_ab_3'])
#x0_ = [13.3, 1.53]
with open('/home/afabrizi/wb97xddsc/TMP_DATA/FUNC_PAR.dat','r') as f2:
OldParams = [line.rstrip('\n') for line in f2]
print("Old Parameters", OldParams)
with open('/dev/shm/afabrizi/TMP_DATA/x0','r') as f1:
x0_ = [line.rstrip('\n') for line in f1]
# bnds=((None,None),(None,None))
bnds=((None,None),(None,None),(0,1),(None,None),(None,None),(None,None),(None,None),(None,None),(None,None),(None,None),(None,None),(None,None))
def compute_error(params, trset, optim, kind, error_type):
optim.set_prms(params)
if error_type == 'MAE':
minim = trset.compute_MAE(kind)
print('PAR: '+" ".join(list(map(str,params)))+' MAE: '+str(minim))
return minim
print(compute_error(x0_, trset, optim, 'full', 'MAE'))
def printer(xc):
print('END of STEP')
with open('/dev/shm/afabrizi/TMP_DATA/x0','w') as f:
for s in xc:
f.write(str(s) + '\n')
print(xc)
i+=1
OptRes=minimize(compute_error,x0_,args=(trset,optim,'func','MAE'), method='L-BFGS-B', bounds=bnds, callback=printer, options={'disp': True,'gtol': 1e-2,'maxiter':100000,'ftol':1e-4})
# OptRes=minimize(compute_error,x0_,args=(trset,optim,'func','MAE'), method='L-BFGS-B', bounds=bnds, callback=printer, options={'disp': True,'gtol': 1e-2,'maxiter':10000,'ftol':1e-4,'eps':1e-1})
print(OptRes)
print("Time for this density: %s seconds ---" % (time.time() - start_time))
folder = '/dev/shm/afabrizi/tmp_density_dir/'
for the_file in os.listdir(folder):
file_path = os.path.join(folder, the_file)
try:
if os.path.isfile(file_path):
os.remove(the_file)
except:
pass
shutil.copy('/dev/shm/afabrizi/TMP_DATA/FUNC_PAR.dat', '/home/afabrizi/wb97xddsc/TMP_DATA/FUNC_PAR.dat')
shutil.copy('/dev/shm/afabrizi/TMP_DATA/a0b0', '/home/afabrizi/wb97xddsc/TMP_DATA/a0b0')
with open('/home/afabrizi/wb97xddsc/TMP_DATA/FUNC_PAR.dat','r') as f3:
NewParams = [line.rstrip('\n') for line in f3]
print("New Parameters", NewParams)
if all(x in OldParams for x in NewParams):
print("Total time: %s seconds ---" % (time.time() - start_time))
break
else:
print("Not all parameters converged.")
pass
