def localizeValence(mf, mo_coeff, method="iao"):
if (method == "iao"):
return iao.iao(mf.mol, mo_coeff)
elif (method == "ibo"):
a = iao.iao(mf.mol, mo_coeff)
a = lo.vec_lowdin(a, mf.get_ovlp())
return ibo.ibo(mf.mol, mo_coeff, iaos=a)
elif (method == "boys"):
return boys.Boys(mf.mol).kernel(mo_coeff)
elif (method == "er"):
return edmiston.ER(mf.mol).kernel(mo_coeff)
def localizeAllElectron(mf, method="lowdin"):
if (method == "lowdin"):
return fractional_matrix_power(mf.get_ovlp(), -0.5).T
elif (method == "pm"):
return pipek.PM(mf.mol).kernel(mf.mo_coeff)
elif (method == "boys"):
return boys.Boys(mf.mol).kernel(mf.mo_coeff)
elif (method == "er"):
return edmiston.ER(mf.mol).kernel(mf.mo_coeff)
elif (method == "iao"):
return iao.iao(mf.mol, mf.mo_coeff)
elif (method == "ibo"):
a = iao.iao(mf.mol, mf.mo_coeff)
a = lo.vec_lowdin(a, mf.get_ovlp())
return ibo.ibo(mf.mol, mf.mo_coeff, iaos=a)