m.chkfile=el+basis+"_r"+str(r)+"_s"+str(S)+"_"+method+"_"+str(run)+"mirror.chk"
m.irrep_nelec = symm_dict[run]
m.max_cycle=100
m = addons.remove_linear_dep_(m)
m.conv_tol=1e-5
m.diis=scf.ADIIS()
total_energy=m.kernel()
#Compute the Mulliken orbital occupancies...
m.analyze()
#m.stability(external=True)
assert(np.sum(m.mo_occ)==25)
#Once we get past the vdz basis, just read-in the existingmirror.chk file...
else:
dm=m.from_chk(el+'vdz'+"_r"+str(r)+"_s"+str(S)+"_"+method+"_"+str(run)+"mirror.chk")
m.chkfile=el+basis+"_r"+str(r)+"_s"+str(S)+"_"+method+"_"+str(run)+"mirror.chk"
m.irrep_nelec = symm_dict[run]
m.max_cycle=100
m = addons.remove_linear_dep_(m)
m.conv_tol=1e-5
m.diis=scf.ADIIS()
total_energy=m.kernel(dm)
m.analyze()
#m.stability(external=True)
assert(np.sum(m.mo_occ)==25)
datacsv['run'].append(run)
datacsv['bond-length'].append(r)
datacsv['S'].append(S)
##############################################################################################
if("U" in method):
if("HF" in method):
m=UHF(mol)
else:
m=UKS(mol)
m.xc=method[1:]
else:
if(method=="ROHF"):
m=ROHF(mol)
else:
m=ROKS(mol)
m.xc=method
##############################################################################################
dm=m.from_chk(el+'vdz'+"_r"+str(r)+"_s"+str(S[run])+"_"+method+"_"+str(run)+".chk")
m.chkfile=el+basis+"_r"+str(r)+"_s"+str(S[run])+"_"+method+"_"+str(run)+".chk"
m.irrep_nelec = symm_dict[run]
m.max_cycle=100
m = addons.remove_linear_dep_(m)
m.conv_tol=1e-6
total_energy=m.kernel(dm)
m.analyze()
assert(np.sum(m.mo_occ)==25)
datacsv['run'].append(run)
datacsv['bond-length'].append(r)
datacsv['S'].append(S[run])
datacsv['method'].append(method)
datacsv['basis'].append(basis)
datacsv['pseudopotential'].append('trail')
if ("U" in method):
if ("HF" in method):
m = UHF(mol)
else:
m = UKS(mol)
m.xc = method[1:]
else:
if (method == "ROHF"):
m = ROHF(mol)
else:
m = ROKS(mol)
m.xc = method
##############################################################################################
dm = m.from_chk(el + 'vdz' + "_r" + str(r) + "_c" +
str(charge) + "_s" +
str(mol.spin) + "_" + method +
"_" + run + ".chk")
m.chkfile = el + basis + "_r" + str(
r) + "_c" + str(charge) + "_s" + str(
mol.spin
) + "_" + method + "_" + run + ".chk"
m.irrep_nelec = symm_dict[run]
m.max_cycle = 100
m = addons.remove_linear_dep_(m)
m.conv_tol = 1e-6
total_energy = m.kernel(dm)
m.analyze()
datacsv['molecule'].append(run)
datacsv['bond-length'].append(r)
datacsv['charge'].append(charge)