for line in reversed(open(fyle).readlines()):
if re.search(keyword,line) != None:
val = re.split(keyword,line)
return float(val[-1])
def make_hessFile(self,mat): # Makes file hessian.dat
f = open('hessian.dat','w')
string = ""
for i in range(3 * self.mol.natom):
for j in range(3 * self.mol.natom):
string += "{: 13.7f}".format(mat[i,j])
string += '\n'
f.write(string)
f.close()
if __name__ == "__main__":
template = open('../../extra-files/template.dat','r').read()
hess = Hessian('../../extra-files/molecule.xyz')
directory = 'DISPS'
command = 'psi4'
disp_size = 0.005
energy_prefix = '@DF-RHF Final Energy:'
sleep_time = 0
hess.generate_inputs(template,disp_size,directory)
hess.run_jobs(command,directory,sleep_time)
newHess = hess.build_hessian(energy_prefix,disp_size,directory)
hess.make_hessFile(newHess)
# Call back to Project 1
freq = Frequency('../../extra-files/hessian.dat','../../extra-files/molecule.xyz')
freq.frequencies(freq.mol,freq.hess)
