def get_orb_struc(qtemplate, spin):
ExtractOrbitalStructure.insert_SKIP_SCFMAN(qtemplate)
input_scf_skip = qtemplate.strip()[:-3] + "_skip.in"
output_scf_skip = run_qchem(input_scf_skip)
num_alpha_occ = ExtractOrbitalStructure.get_num_alpha_orbs(output_scf_skip)
num_beta_occ = 0
if spin == 1:
num_beta_occ = ExtractOrbitalStructure.get_num_beta_orbs(output_scf_skip)
total_orbs = ExtractOrbitalStructure.get_total_orbs(output_scf_skip, spin)
return num_alpha_occ, num_beta_occ, total_orbs
return energy
###
# Minimize energy w.r.t. temperature
###
#
#def minimize_energy(E, T_start, T_end):
#
# What function to use?
# xtol - convergence tolerance
# scipy.optimize(fun=..., x0='initial guess', method='Nelder-Mead', xtol='conv tol')
###
# Main function
###
if __name__ == "__main__":
spin = ExtractOrbitalStructure.check_spin(qtemplate)
alpha_occ, beta_occ, total_orbs = active_space_generator.get_orb_struc(qtemplate, spin)
print alpha_occ, beta_occ, total_orbs
if Nact_occ > alpha_occ:
exit("ERROR: Too many occupied orbitals requested in active space")
elif total_orbs < (alpha_occ + Nact_virt):
exit("ERROR: Too many virtual orbitals requested in active space")
energy = get_energy(1000.0, spin, qtemplate) # Works like this, include temperature more systematically
print "Energy =",energy
