def run (mf, CASlist=None, **kwargs):
# I/O
# --------------------------------------------------------------------------------------------------------------------
mol = mf.mol
my_kwargs = {'calcname': 'me2n2_lasscf',
'doLASSCF': True,
'debug_energy': False,
'debug_reloc': False,
'nelec_int_thresh': 1e-5,
'num_mf_stab_checks': 0}
bath_tol = 1e-8
my_kwargs.update (kwargs)
# Set up the localized AO basis
# --------------------------------------------------------------------------------------------------------------------
myInts = localintegrals.localintegrals(mf, range(mol.nao_nr ()), 'meta_lowdin')
# Build fragments from atom list
# --------------------------------------------------------------------------------------------------------------------
N2 = make_fragment_atom_list (myInts, list (range(2)), 'CASSCF(4,4)', name="N2")
N2.target_S = N2.target_MS = mol.spin // 2
Me1 = make_fragment_atom_list (myInts, list (range(2,6)), 'RHF', name='Me1')
Me2 = make_fragment_atom_list (myInts, list (range(6,10)), 'RHF', name='Me2')
N2.bath_tol = Me1.bath_tol = Me2.bath_tol = bath_tol
fraglist = [N2, Me1, Me2]
# Generate active orbital guess
# --------------------------------------------------------------------------------------------------------------------
me2n2_dmet = dmet (myInts, fraglist, **my_kwargs)
me2n2_dmet.generate_frag_cas_guess (mf.mo_coeff, caslst=CASlist, force_imp=True, confine_guess=False)
# Calculation
# --------------------------------------------------------------------------------------------------------------------
e = me2n2_dmet.doselfconsistent ()
me2n2_dmet.lasci_log.close ()
return e
if not mf.converged:
mf = mf.newton()
mf.kernel()
for i in range(my_kwargs['num_mf_stab_checks']):
new_mo = mf.stability()[0]
dm0 = reduce(np.dot, (new_mo, np.diag(mf.mo_occ), new_mo.conjugate().T))
mf = scf.RHF(mol)
mf.verbose = 4
mf.kernel(dm0)
if not mf.converged:
mf = mf.newton()
mf.kernel()
# Set up the localized AO basis
# --------------------------------------------------------------------------------------------------------------------
myInts = localintegrals.localintegrals(mf, range(mol.nao_nr()), 'meta_lowdin')
myInts.molden(my_kwargs['calcname'] + '_locints.molden')
# Build fragments from atom list
# --------------------------------------------------------------------------------------------------------------------
N2 = make_fragment_atom_list(myInts, list(range(2)), 'CASSCF(4,4)', name="N2")
Me1 = make_fragment_atom_list(myInts, list(range(2, 6)), 'RHF', name='Me1')
Me2 = make_fragment_atom_list(myInts, list(range(6, 10)), 'RHF', name='Me2')
N2.bath_tol = Me1.bath_tol = Me2.bath_tol = bath_tol
fraglist = [N2, Me1, Me2]
# Load or generate active orbital guess
# --------------------------------------------------------------------------------------------------------------------
me2n2_dmet = dmet(myInts, fraglist, **my_kwargs)
if load_casscf_guess:
npyfile = 'me2n2_casano.{:.1f}.npy'.format(r_nn)
def build(mf,
m1=0,
m2=0,
ir1=0,
ir2=0,
CASlist=None,
active_first=False,
calcname='c2h4n4',
**kwargs):
# I/O
# --------------------------------------------------------------------------------------------------------------------
mol = mf.mol
my_kwargs = {
'calcname': calcname,
'doLASSCF': True,
'debug_energy': False,
'debug_reloc': False,
'nelec_int_thresh': 1e-3,
'num_mf_stab_checks': 0,
'do_conv_molden': False
}
bath_tol = 1e-8
my_kwargs.update(kwargs)
# Set up the localized AO basis
# --------------------------------------------------------------------------------------------------------------------
myInts = localintegrals.localintegrals(mf, range(mol.nao_nr()),
'meta_lowdin')
# Build fragments from atom list
# --------------------------------------------------------------------------------------------------------------------
N2Ha = make_fragment_atom_list(myInts,
list(range(3)),
'CASSCF(4,4)',
name='N2Ha') #, active_orb_list = CASlist)
C2H2 = make_fragment_atom_list(myInts,
list(range(3, 7)),
'RHF',
name='C2H2')
N2Hb = make_fragment_atom_list(myInts,
list(range(7, 10)),
'CASSCF(4,4)',
name='N2Hb') #, active_orb_list = CASlist)
N2Ha.bath_tol = C2H2.bath_tol = N2Hb.bath_tol = bath_tol
N2Ha.target_S = abs(m1)
N2Ha.target_MS = m1
#N2Ha.mol_output = calcname + '_N2Ha.log'
N2Hb.target_S = abs(m2)
N2Hb.target_MS = m2
#N2Hb.mol_output = calcname + '_N2Hb.log'
if mol.symmetry:
N2Ha.wfnsym = ir1
N2Hb.wfnsym = ir2
fraglist = [N2Ha, C2H2, N2Hb]
# Load or generate active orbital guess
# --------------------------------------------------------------------------------------------------------------------
c2h4n4_dmet = dmet(myInts, fraglist, **my_kwargs)
c2h4n4_dmet.generate_frag_cas_guess(mf.mo_coeff,
caslst=CASlist,
force_imp=active_first,
confine_guess=(not active_first))
# Calculation
# --------------------------------------------------------------------------------------------------------------------
return c2h4n4_dmet
