def test_with_qmmm_scanner(self):
from pyscf import qmmm
mol = gto.Mole()
mol.atom = ''' O 0.00000000 0.00000000 -0.11081188
H -0.00000000 -0.84695236 0.59109389
H -0.00000000 0.89830571 0.52404783 '''
mol.verbose = 0
mol.basis = '6-31g'
mol.build()
coords = [(0.5,0.6,0.1)]
#coords = [(0.0,0.0,0.0)]
charges = [-0.1]
mf = qmmm.add_mm_charges(scf.RHF(mol), coords, charges)
mc = mcscf.CASSCF(mf, 4, 4).as_scanner()
e_tot, g = mc.nuc_grad_method().as_scanner()(mol)
self.assertAlmostEqual(e_tot, -76.0461574155984, 7)
self.assertAlmostEqual(lib.finger(g), 0.042835374915102364, 6)
e1 = mc(''' O 0.00100000 0.00000000 -0.11081188
H -0.00000000 -0.84695236 0.59109389
H -0.00000000 0.89830571 0.52404783 ''')
e2 = mc(''' O -0.00100000 0.00000000 -0.11081188
H -0.00000000 -0.84695236 0.59109389
H -0.00000000 0.89830571 0.52404783 ''')
ref = (e1 - e2)/0.002 * lib.param.BOHR
self.assertAlmostEqual(g[0,0], ref, 4)
mf = scf.RHF(mol)
mc = qmmm.add_mm_charges(mcscf.CASSCF(mf, 4, 4).as_scanner(), coords, charges)
e_tot, g = mc.nuc_grad_method().as_scanner()(mol)
self.assertAlmostEqual(e_tot, -76.0461574155984, 7)
self.assertAlmostEqual(lib.finger(g), 0.042835374915102364, 6)
def test_with_qmmm_scanner(self):
from pyscf import qmmm
mol = gto.Mole()
mol.atom = ''' O 0.00000000 0.00000000 -0.11081188
H -0.00000000 -0.84695236 0.59109389
H -0.00000000 0.89830571 0.52404783 '''
mol.verbose = 0
mol.basis = '6-31g'
mol.build()
coords = [(0.5, 0.6, 0.1)]
#coords = [(0.0,0.0,0.0)]
charges = [-0.1]
mf = qmmm.add_mm_charges(mol.RHF, coords, charges)
ps = mf.MP2().as_scanner()
g = ps.nuc_grad_method().as_scanner()(mol)[1]
e1 = ps(''' O 0.00100000 0.00000000 -0.11081188
H -0.00000000 -0.84695236 0.59109389
H -0.00000000 0.89830571 0.52404783 ''')
e2 = ps(''' O -0.00100000 0.00000000 -0.11081188
H -0.00000000 -0.84695236 0.59109389
H -0.00000000 0.89830571 0.52404783 ''')
ref = (e1 - e2) / 0.002 * lib.param.BOHR
self.assertAlmostEqual(g[0, 0], ref, 4)
def test_with_qmmm_scanner(self):
from pyscf import qmmm
mol = gto.Mole()
mol.atom = ''' O 0.00000000 0.00000000 -0.11081188
H -0.00000000 -0.84695236 0.59109389
H -0.00000000 0.89830571 0.52404783 '''
mol.verbose = 0
mol.basis = '6-31g'
mol.build()
coords = [(0.5, 0.6, 0.1)]
#coords = [(0.0,0.0,0.0)]
charges = [-0.1]
mf = qmmm.add_mm_charges(scf.RHF(mol), coords, charges)
ccs = cc.ccsd.CCSD(mf).as_scanner()
e1 = ccs(''' O 0.00100000 0.00000000 -0.11081188
H -0.00000000 -0.84695236 0.59109389
H -0.00000000 0.89830571 0.52404783 ''')
e2 = ccs(''' O -0.00100000 0.00000000 -0.11081188
H -0.00000000 -0.84695236 0.59109389
H -0.00000000 0.89830571 0.52404783 ''')
ref = (e1 - e2) / 0.002 * lib.param.BOHR
g = ccs.nuc_grad_method().kernel()
self.assertAlmostEqual(g[0, 0], ref, 5)
def test_with_qmmm_scanner(self):
from pyscf import qmmm
mol = gto.Mole()
mol.atom = ''' O 0.00000000 0.00000000 -0.11081188
H -0.00000000 -0.84695236 0.59109389
H -0.00000000 0.89830571 0.52404783 '''
mol.verbose = 0
mol.basis = '6-31g'
mol.build()
coords = [(0.5,0.6,0.1)]
#coords = [(0.0,0.0,0.0)]
charges = [-0.1]
mf = qmmm.add_mm_charges(scf.RHF(mol), coords, charges)
ccs = cc.ccsd.CCSD(mf).as_scanner()
e1 = ccs(''' O 0.00100000 0.00000000 -0.11081188
H -0.00000000 -0.84695236 0.59109389
H -0.00000000 0.89830571 0.52404783 ''')
e2 = ccs(''' O -0.00100000 0.00000000 -0.11081188
H -0.00000000 -0.84695236 0.59109389
H -0.00000000 0.89830571 0.52404783 ''')
ref = (e1 - e2)/0.002 * lib.param.BOHR
g = ccs.nuc_grad_method().kernel()
self.assertAlmostEqual(g[0,0], ref, 5)
mc = mcscf.CASCI (mf, 8, 8).set (conv_tol=1e-10).run ()
anion = csf_solver (mol, smult=1)
anion.wfnsym = 'A1'
rad1 = csf_solver (mol, smult=2)
rad1.spin = 1
rad1.charge = 1
rad1.wfnsym = 'E1x'
rad2 = csf_solver (mol, smult=2)
rad2.spin = 1
rad2.charge = 1
rad2.wfnsym = 'E1y'
mf_hp = add_mm_charges (mf, [[-3.0, 0.0, 0.0]], [1.0])
mc_hp = mcscf.CASCI (mf_hp, 8, 8).set (fcisolver=anion).run ()
def zip_kernel(casci, mo_coeff=None, ci0=None, verbose=logger.NOTE):
'''CASCI solver
'''
if mo_coeff is None: mo_coeff = casci.mo_coeff
log = logger.new_logger(casci, verbose)
t0 = (time.process_time(), time.time())
log.debug('Start CASCI')
ncas = casci.ncas
nelecas = casci.nelecas
# 2e
eri_cas = casci.get_h2eff(mo_coeff)
t1 = log.timer('integral transformation to CAS space', *t0)