def cas_22_pt(HHdist, xfnal, cfnal, hybs, basis='sto3g', output=None):
''' Don't include 0 in hybs; will do this automatically
'''
if output is None:
output = 'H2_{:.1f}.log'.format(HHdist)
mol = gto.M(atom='H 0 0 0; H 0 0 {:.1f}'.format(HHdist),
basis=basis,
symmetry=True,
output=output,
verbose=4)
hf = scf.RHF(mol)
hf.kernel()
ks = dft.RKS(mol)
#ks.grids.level = 9
ks.xc = xfnal + ', ' + cfnal
e_rks = ks.kernel()
ot = otfnal.transfnal(ks)
mc = mcscf.CASSCF(hf, 2, 2)
mc.fcisolver = fci.solver(mol, singlet=True, symm=True)
#mc.fix_spin_(ss=0)
e_cas = mc.kernel()[0]
assert (mc.converged)
e_pdft = mcpdft.kernel(mc, ot)
e_hyb = []
for hyb in hybs:
ks.xc = '{0:.2f}*HF + {1:.2f}*{2:s}, {3:s}'.format(
hyb, 1.0 - hyb, xfnal, cfnal)
e_hyb.append(ks.kernel())
ot.otxc = 't{0:.2f}*HF + {1:.2f}*{2:s}, {3:s}'.format(
hyb, 1.0 - hyb, xfnal, cfnal)
e_hyb.append(mcpdft.kernel(mc, ot))
return [e_cas, e_pdft, e_rks] + [e for e in e_hyb]
def ref_pt(HHdist, gga_fnal, hyb_gga_fnal, basis='sto3g', output=None):
if output is None:
output = 'H2_{:.1f}_ref.log'.format(HHdist)
mol = gto.M(atom='H 0 0 0; H 0 0 {:.1f}'.format(HHdist),
basis=basis,
symmetry=True,
output=output,
verbose=4)
hf = scf.RHF(mol)
hf.kernel()
ks = dft.RKS(mol)
#ks.grids.level = 9
ks.xc = gga_fnal
e_gga = ks.kernel()
ks.xc = hyb_gga_fnal
e_hyb_gga = ks.kernel()
ks.xc = gga_fnal
ot = otfnal.transfnal(ks)
mc = mcscf.CASSCF(hf, 2, 2)
mc.fcisolver = fci.solver(mol, singlet=True, symm=True)
#mc.fix_spin_(ss=0)
e_cas = mc.kernel()[0]
assert (mc.converged)
e_pdft = mcpdft.kernel(mc, ot)
return e_cas, e_gga, e_hyb_gga, e_pdft
els_rel = ls_rel.kernel()[0]
print("CASSCF high-spin energy: {:.8f}".format(ehs))
print("CASSCF (vertical) low-spin energy: {:.8f}".format(els_vert))
print("CASSCF (relaxed) low-spin energy: {:.8f}".format(els_rel))
print("CASSCF vertical excitation energy (eV): {:.8f}".format(
27.2114 * (els_vert - ehs)))
print("CASSCF relaxed excitation energy (eV): {:.8f}".format(27.2114 *
(els_rel - ehs)))
ks = dft.UKS(mol)
ks.xc = 'pbe'
ks.grids.level = 9
ot = otfnal.transfnal(ks)
els_vert = mcpdft.kernel(ls_vert, ot)[0]
els_rel = mcpdft.kernel(ls_rel, ot)[0]
ehs = mcpdft.kernel(hs, ot)[0]
print("MC-PDFT (tPBE) high-spin energy: {:.8f}".format(ehs))
print("MC-PDFT (tPBE) (vertical) low-spin energy: {:.8f}".format(els_vert))
print("MC-PDFT (tPBE) (relaxed) low-spin energy: {:.8f}".format(els_rel))
print("MC-PDFT (tPBE) vertical excitation energy (eV): {:.8f}".format(
27.2114 * (els_vert - ehs)))
print("MC-PDFT (tPBE) relaxed excitation energy (eV): {:.8f}".format(
27.2114 * (els_rel - ehs)))
ks = dft.UKS(mol)
ks.xc = 'blyp'
#ks.grids.level = 9
ot = otfnal.transfnal(ks)