def setUpModule():
global mol, mf, myadc
r = 1.098
mol = gto.Mole()
mol.atom = [
['N', ( 0., 0. , -r/2 )],
['N', ( 0., 0. , r/2)],]
mol.basis = {'N':'cc-pvdz'}
mol.verbose = 0
mol.build()
mf = scf.RHF(mol).density_fit(auxbasis='cc-pvdz-jkfit')
mf.kernel()
myadc = adc.ADC(mf)
myadc = adc.ADC(mf).density_fit(auxbasis='cc-pvdz-ri')
def test_hf_dfgs(self):
mf = scf.UHF(mol).run()
myadc = adc.ADC(mf)
myadc.with_df = df.DF(mol, auxbasis='cc-pvdz-ri')
e, t_amp1, t_amp2 = myadc.kernel_gs()
self.assertAlmostEqual(e, -0.150979874, 6)
def setUpModule():
global mol, mf, myadc
r = 1.098
mol = gto.Mole()
mol.atom = [
['N', ( 0., 0. , -r/2 )],
['N', ( 0., 0. , r/2)],]
mol.basis = {'N':'aug-cc-pvdz'}
mol.verbose = 0
mol.build()
mf = scf.UHF(mol)
mf.conv_tol = 1e-12
mf.kernel()
myadc = adc.ADC(mf)
def setUpModule():
global mol, mf, myadc
mol = gto.Mole()
mol.atom = [
['P', ( 0., 0. , 0.)],]
mol.basis = {'P':'aug-cc-pvqz'}
mol.verbose = 0
mol.spin = 3
mol.build()
mf = scf.UHF(mol)
mf.conv_tol = 1e-12
mf.irrep_nelec = {'A1g':(3,3),'E1ux':(2,1),'E1uy':(2,1),'A1u':(2,1)}
mf.kernel()
myadc = adc.ADC(mf)
def setUpModule():
global mol, mf, myadc
r = 0.969286393
mol = gto.Mole()
mol.atom = [
['O', (0., 0., -r / 2)],
['H', (0., 0., r / 2)],
]
mol.basis = {'O': 'aug-cc-pvdz', 'H': 'aug-cc-pvdz'}
mol.verbose = 0
mol.symmetry = False
mol.spin = 1
mol.build()
mf = scf.UHF(mol)
mf.conv_tol = 1e-12
mf.kernel()
myadc = adc.ADC(mf)
def test_hf_dfadc3_ip(self):
mf = scf.UHF(mol).run()
myadc = adc.ADC(mf)
myadc.with_df = df.DF(mol, auxbasis='aug-cc-pvdz-ri')
myadc.method = "adc(3)"
e, v, p = myadc.kernel(nroots=3)
e_corr = myadc.e_corr
self.assertAlmostEqual(e_corr, -0.1633223874, 6)
self.assertAlmostEqual(e[0], 0.45707376, 6)
self.assertAlmostEqual(e[1], 0.46818480, 6)
self.assertAlmostEqual(e[2], 0.55652975, 6)
self.assertAlmostEqual(p[0], 0.93868596, 6)
self.assertAlmostEqual(p[1], 0.58692425, 6)
self.assertAlmostEqual(p[2], 0.35110754, 6)
def test_dfhf_dfadc2_ea(self):
mf = scf.RHF(mol).density_fit(auxbasis='cc-pvdz-jkfit').run()
myadc = adc.ADC(mf).density_fit(auxbasis='cc-pvdz-ri')
myadc.max_memory = 20
myadc.method = "adc(2)"
myadc.method_type = "ea"
e, v, p = myadc.kernel(nroots=4)
self.assertAlmostEqual(e[0], 0.14260766, 6)
self.assertAlmostEqual(e[1], 0.14260766, 6)
self.assertAlmostEqual(e[2], 0.55083845, 6)
self.assertAlmostEqual(e[3], 0.76736577, 6)
self.assertAlmostEqual(p[0], 1.86603796, 6)
self.assertAlmostEqual(p[1], 1.86603796, 6)
self.assertAlmostEqual(p[2], 1.92699634, 6)
self.assertAlmostEqual(p[3], 1.88366005, 6)
def setUpModule():
global mol, mf, myadc
mol = gto.Mole()
r = 0.957492
x = r * math.sin(104.468205 * math.pi/(2 * 180.0))
y = r * math.cos(104.468205* math.pi/(2 * 180.0))
mol.atom = [
['O', ( 0., 0. , 0)],
['H', ( 0., -x, y)],
['H', ( 0., x , y)],]
mol.basis = {'H': 'cc-pVDZ',
'O': 'cc-pVDZ',}
mol.verbose = 0
mol.build()
mf = scf.RHF(mol)
mf.conv_tol = 1e-12
mf.kernel()
myadc = adc.ADC(mf)
def test_hf_dfadc2_ea(self):
mf = scf.RHF(mol).run()
myadc = adc.ADC(mf).density_fit(auxbasis='cc-pvdz-ri')
myadc.max_memory = 20
myadc.method = "adc(2)"
myadc.method_type = "ea"
e, v, p, x = myadc.kernel(nroots=4)
self.assertAlmostEqual(e[0], 0.14265314, 6)
self.assertAlmostEqual(e[1], 0.14265314, 6)
self.assertAlmostEqual(e[2], 0.55092042, 6)
self.assertAlmostEqual(e[3], 0.76714415, 6)
self.assertAlmostEqual(p[0], 1.86604908, 6)
self.assertAlmostEqual(p[1], 1.86604908, 6)
self.assertAlmostEqual(p[2], 1.92697854, 6)
self.assertAlmostEqual(p[3], 1.88386011, 6)
def test_dfadc3_ip(self):
myadc = adc.ADC(mf).density_fit(auxbasis='cc-pvdz-ri')
myadc.max_memory = 2
myadc.method = "adc(3)"
myadc.method_type = "ip"
e, v, p, x = myadc.kernel(nroots=3)
e_corr = myadc.e_corr
self.assertAlmostEqual(e_corr, -0.3061165912, 6)
self.assertAlmostEqual(e[0], 0.55609388, 6)
self.assertAlmostEqual(e[1], 0.60109239, 6)
self.assertAlmostEqual(e[2], 0.60109239, 6)
self.assertAlmostEqual(p[0], 1.83255357, 6)
self.assertAlmostEqual(p[1], 1.86389642, 6)
self.assertAlmostEqual(p[2], 1.86389642, 6)
def test_check_mp2_high_cost(self):
mol = gto.Mole()
mol.atom = [
['C', (0.0, 0.0, 0.0)],
['O', (0.0, r_CO, 0.0)],
['H', (0.0, -x, y)],
['H', (0.0, -x, -y)],
]
mol.basis = {
'H': 'aug-cc-pVQZ',
'C': 'aug-cc-pVQZ',
'O': 'aug-cc-pVQZ',
}
mol.verbose = 7
mol.output = '/dev/null'
mol.build()
mf = scf.RHF(mol)
mf.conv_tol = 1e-12
mf.kernel()
# Ensure phase
mf.mo_coeff[:, mf.mo_coeff.sum(axis=0) < 0] *= -1
mp2 = mp.MP2(mf)
e_mp2 = mp2.kernel()[0]
myadc = adc.ADC(mf)
myadc.max_memory = 20
e_adc_mp2, t_amp1, t_amp2 = myadc.kernel_gs()
diff_mp2 = e_adc_mp2 - e_mp2
self.assertAlmostEqual(diff_mp2, 0.0000000000000, 6)
t_amp1_n = numpy.linalg.norm(t_amp1[0])
t_amp2_n = numpy.linalg.norm(t_amp2[0])
self.assertAlmostEqual(t_amp1_n, 0.0456504320024, 6)
self.assertAlmostEqual(t_amp2_n, 0.2977897530749, 6)
self.assertAlmostEqual(lib.fp(t_amp1[0]), -0.008983054536, 6)
self.assertAlmostEqual(lib.fp(t_amp2[0]), -0.639727653133, 6)
def test_check_mp2(self):
mol = gto.Mole()
mol.atom = [
['C', (0.0, 0.0, 0.0)],
['O', (0.0, r_CO, 0.0)],
['H', (0.0, -x, y)],
['H', (0.0, -x, -y)],
]
mol.basis = '3-21g'
mol.verbose = 7
mol.output = '/dev/null'
mol.build()
mf = scf.RHF(mol)
mf.conv_tol = 1e-12
mf.kernel()
# Ensure phase
mf.mo_coeff[:, mf.mo_coeff.sum(axis=0) < 0] *= -1
mp2 = mp.MP2(mf)
e_mp2 = mp2.kernel()[0]
myadc = adc.ADC(mf)
myadc.max_memory = 1
e_adc_mp2, t_amp1, t_amp2 = myadc.kernel_gs()
diff_mp2 = e_adc_mp2 - e_mp2
self.assertAlmostEqual(diff_mp2, 0.0000000000000, 6)
t_amp1_n = numpy.linalg.norm(t_amp1[0])
t_amp2_n = numpy.linalg.norm(t_amp2[0])
self.assertAlmostEqual(t_amp1_n, 0.0430170343900, 6)
self.assertAlmostEqual(t_amp2_n, 0.2427924473992, 6)
self.assertAlmostEqual(lib.fp(t_amp1[0]), 0.0196348032865, 6)
self.assertAlmostEqual(lib.fp(t_amp2[0]), 0.1119036046756, 6)
from pyscf import gto, scf, adc, df
mol = gto.Mole()
r = 1.098
mol.atom = [
['N', (0., 0., -r / 2)],
['N', (0., 0., r / 2)],
]
mol.basis = {'N': 'aug-cc-pvdz'}
mol.build()
# Running conventional SCF followed by DF-ADC
mf = scf.RHF(mol).run()
myadc = adc.ADC(mf).density_fit('aug-cc-pvdz-ri')
myadc.kernel_gs()
# Running DF-SCF followed by DF-ADC
mf = scf.RHF(mol).density_fit().run()
myadc = adc.ADC(mf)
myadc.kernel_gs()
# Using different auxiliary basis for DF-SCF and DF-ADC
mf = scf.RHF(mol).density_fit('aug-cc-pvdz-jkfit').run()
myadc = adc.ADC(mf).density_fit('aug-cc-pvdz-ri')
myadc.verbose = 6
eip, vip, pip, xip = myadc.kernel()
mf = scf.RHF(mol)
mf.conv_tol = 1e-12
mf.run()
# We can build the compressed ADC(2) self-energy as the zeroth iteration
# of AGF2, taking only the space corresponding to 1p coupling to 2p1h
gf2 = agf2.AGF2(mf)
se = gf2.build_se()
se = se.get_occupied() # 2p1h/1p2h -> 2p1h
se.coupling = se.coupling[:gf2.nocc] # 1p/1h -> 1p
# Use the adc module to get the 1p space from ADC(2). In AGF2, this is the
# bare Fock matrix, and is relaxed through the self-consistency. We can use
# the ADC 1p space instead.
adc2 = adc.radc.RADCIP(adc.ADC(mf).run())
h_1p = adc2.get_imds()
# Find the eigenvalues of the self-energy in the 'extended Fock matrix'
# format, which are the ionization potentials:
e_ip = se.eig(h_1p)[0]
print('IP-ADC(2) using the AGF2 solver (with renormalization):')
print(-e_ip[-1])
# Compare to ADC(2) values - note that these will not be the same, since
# AGF2 performs a compression/renormalization of the 2p1h space to allow
# full diagonalisation of the Hamiltonian instead of using an iterative solver:
e_ip = adc2.kernel(nroots=1)[0]
print('IP-ADC(2) using the pyscf solver:')
print(e_ip[-1])
def test_dfhf_dfadc_gs(self):
mf = scf.RHF(mol).density_fit(auxbasis='cc-pvdz-jkfit').run()
myadc = adc.ADC(mf).density_fit(auxbasis='cc-pvdz-ri')
e, t_amp1, t_amp2 = myadc.kernel_gs()
self.assertAlmostEqual(e, -0.3108102956, 6)
def __init__(self, hf, **kwargs):
self.hf = hf
self._pyscf = adc.ADC(self.hf._pyscf, **kwargs)
if rank == 0:
print(ip)
t1 = time.time()
if rank == 0:
print(t1-t0, '\n')
rhf = hf.RHF(rhf.mol, with_df=False).run()
t0 = time.time()
adc2 = adc.RADC2(rhf, nroots=1, wtol=0, verbose=False).run()
if rank == 0:
print(adc2.ip[0][0])
t1 = time.time()
if rank == 0:
print(t1-t0, '\n')
t0 = time.time()
adc2 = pyscf_adc.ADC(rhf._pyscf).run()
if rank == 0:
print(pyscf_adc.uadc.UADCIP(adc2).kernel()[0])
t1 = time.time()
if rank == 0:
print(t1-t0, '\n')
r = 0.969286393
mol = gto.Mole()
mol.atom = [
['O', (0., 0., -r / 2)],
['H', (0., 0., r / 2)],
]
mol.basis = {'O': 'aug-cc-pvdz', 'H': 'aug-cc-pvdz'}
mol.verbose = 0
mol.symmetry = False
mol.spin = 1
mol.build()
mf = scf.UHF(mol)
mf.conv_tol = 1e-12
mf.kernel()
myadc = adc.ADC(mf)
def tearDownModule():
global mol, mf
del mol, mf
class KnownValues(unittest.TestCase):
def test_ea_adc2(self):
e, t_amp1, t_amp2 = myadc.kernel()
self.assertAlmostEqual(e, -0.16402828164387806, 6)
e, v, p = myadc.ea_adc(nroots=3)
from pyscf import scf
from pyscf import adc
from pyscf import df
r = 1.098
mol = gto.Mole()
mol.atom = [
['N', (0., 0., -r / 2)],
['N', (0., 0., r / 2)],
]
mol.basis = {'N': 'cc-pvdz'}
mol.verbose = 0
mol.build()
mf = scf.RHF(mol).density_fit(auxbasis='cc-pvdz-jkfit')
mf.kernel()
myadc = adc.ADC(mf)
myadc = adc.ADC(mf).density_fit(auxbasis='cc-pvdz-ri')
def tearDownModule():
global mol, mf
del mol, mf
class KnownValues(unittest.TestCase):
def test_df_gs(self):
mf = scf.RHF(mol).run()
myadc.with_df = df.DF(mol, auxbasis='cc-pvdz-ri')
e, t_amp1, t_amp2 = myadc.kernel_gs()
self.assertAlmostEqual(e, -0.31081009625, 6)