def test_uccsd_t(self):
mf1 = copy.copy(mf)
nao, nmo = mf.mo_coeff[0].shape
numpy.random.seed(10)
mf1.mo_coeff = numpy.random.random((2, nao, nmo))
numpy.random.seed(12)
nocca, noccb = mol.nelec
nmo = mf1.mo_occ[0].size
nvira = nmo - nocca
nvirb = nmo - noccb
t1a = .1 * numpy.random.random((nocca, nvira))
t1b = .1 * numpy.random.random((noccb, nvirb))
t2aa = .1 * numpy.random.random((nocca, nocca, nvira, nvira))
t2aa = t2aa - t2aa.transpose(0, 1, 3, 2)
t2aa = t2aa - t2aa.transpose(1, 0, 2, 3)
t2bb = .1 * numpy.random.random((noccb, noccb, nvirb, nvirb))
t2bb = t2bb - t2bb.transpose(0, 1, 3, 2)
t2bb = t2bb - t2bb.transpose(1, 0, 2, 3)
t2ab = .1 * numpy.random.random((nocca, noccb, nvira, nvirb))
t1 = t1a, t1b
t2 = t2aa, t2ab, t2bb
mycc = cc.UCCSD(mf1)
eris = mycc.ao2mo(mf1.mo_coeff)
e3a = uccsd_t.kernel(mycc, eris, [t1a, t1b], [t2aa, t2ab, t2bb])
self.assertAlmostEqual(e3a, 8193.064821311109, 5)
e3a = mcc.ccsd_t()
self.assertAlmostEqual(e3a, -0.0009857042572475674, 11)
def test_uccsd_t(self):
mf1 = copy.copy(mf)
nao, nmo = mf.mo_coeff[0].shape
numpy.random.seed(10)
mf1.mo_coeff = numpy.random.random((2,nao,nmo)) - .5
numpy.random.seed(12)
nocca, noccb = mol.nelec
nmo = mf1.mo_occ[0].size
nvira = nmo - nocca
nvirb = nmo - noccb
t1a = .1 * numpy.random.random((nocca,nvira))
t1b = .1 * numpy.random.random((noccb,nvirb))
t2aa = .1 * numpy.random.random((nocca,nocca,nvira,nvira))
t2aa = t2aa - t2aa.transpose(0,1,3,2)
t2aa = t2aa - t2aa.transpose(1,0,2,3)
t2bb = .1 * numpy.random.random((noccb,noccb,nvirb,nvirb))
t2bb = t2bb - t2bb.transpose(0,1,3,2)
t2bb = t2bb - t2bb.transpose(1,0,2,3)
t2ab = .1 * numpy.random.random((nocca,noccb,nvira,nvirb))
t1 = t1a, t1b
t2 = t2aa, t2ab, t2bb
mycc = cc.UCCSD(mf1)
eris = mycc.ao2mo(mf1.mo_coeff)
mycc.incore_complete = True
e3a = mycc.ccsd_t([t1a,t1b], [t2aa, t2ab, t2bb], eris)
self.assertAlmostEqual(e3a, 15.582860941071505, 8)
mycc.incore_complete = False
mycc.max_memory = 0
e3a = uccsd_t.kernel(mycc, eris, [t1a,t1b], [t2aa, t2ab, t2bb])
self.assertAlmostEqual(e3a, 15.582860941071505, 8)
e3a = mcc.ccsd_t()
self.assertAlmostEqual(e3a, -0.0009857042572475674, 11)
def test_uccsd_t(self):
mf1 = copy.copy(mf)
nao, nmo = mf.mo_coeff[0].shape
numpy.random.seed(10)
mf1.mo_coeff = numpy.random.random((2,nao,nmo)) - .5
numpy.random.seed(12)
nocca, noccb = mol.nelec
nmo = mf1.mo_occ[0].size
nvira = nmo - nocca
nvirb = nmo - noccb
t1a = .1 * numpy.random.random((nocca,nvira))
t1b = .1 * numpy.random.random((noccb,nvirb))
t2aa = .1 * numpy.random.random((nocca,nocca,nvira,nvira))
t2aa = t2aa - t2aa.transpose(0,1,3,2)
t2aa = t2aa - t2aa.transpose(1,0,2,3)
t2bb = .1 * numpy.random.random((noccb,noccb,nvirb,nvirb))
t2bb = t2bb - t2bb.transpose(0,1,3,2)
t2bb = t2bb - t2bb.transpose(1,0,2,3)
t2ab = .1 * numpy.random.random((nocca,noccb,nvira,nvirb))
t1 = t1a, t1b
t2 = t2aa, t2ab, t2bb
mycc = cc.UCCSD(mf1)
eris = mycc.ao2mo(mf1.mo_coeff)
mycc.incore_complete = True
e3a = mycc.ccsd_t([t1a,t1b], [t2aa, t2ab, t2bb], eris)
self.assertAlmostEqual(e3a, 15.582860941071505, 8)
mycc.incore_complete = False
mycc.max_memory = 0
e3a = uccsd_t.kernel(mycc, eris, [t1a,t1b], [t2aa, t2ab, t2bb])
self.assertAlmostEqual(e3a, 15.582860941071505, 8)
e3a = mcc.ccsd_t()
self.assertAlmostEqual(e3a, -0.0009857042572475674, 11)
def get_ccsdt_energy(self):
#if self.spin == 0:
mf = scf.RHF(self.mol).run()
mycc = cc.UCCSD(mf)
t = mycc.kernel()
e = uccsd_t.kernel(mycc, mycc.ao2mo())
return e
def test_uccsd_t_complex(self):
mol = gto.M()
numpy.random.seed(12)
nocca, noccb, nvira, nvirb = 3, 2, 4, 5
nmo = nocca + nvira
eris = cc.uccsd._ChemistsERIs()
eris.nocca = nocca
eris.noccb = noccb
eris.nocc = (nocca, noccb)
eri1 = (numpy.random.random((3,nmo,nmo,nmo,nmo)) +
numpy.random.random((3,nmo,nmo,nmo,nmo)) * .8j - .5-.4j)
eri1 = eri1 + eri1.transpose(0,2,1,4,3).conj()
eri1[0] = eri1[0] + eri1[0].transpose(2,3,0,1)
eri1[2] = eri1[2] + eri1[2].transpose(2,3,0,1)
eri1 *= .1
eris.ovvv = eri1[0,:nocca,nocca:,nocca:,nocca:]
eris.ovov = eri1[0,:nocca,nocca:,:nocca,nocca:]
eris.ovoo = eri1[0,:nocca,nocca:,:nocca,:nocca]
eris.OVVV = eri1[2,:noccb,noccb:,noccb:,noccb:]
eris.OVOV = eri1[2,:noccb,noccb:,:noccb,noccb:]
eris.OVOO = eri1[2,:noccb,noccb:,:noccb,:noccb]
eris.voVP = eri1[1,nocca:,:nocca,noccb:,: ]
eris.ovVV = eri1[1,:nocca,nocca:,noccb:,noccb:]
eris.ovOV = eri1[1,:nocca,nocca:,:noccb,noccb:]
eris.ovOO = eri1[1,:nocca,nocca:,:noccb,:noccb]
eris.OVvv = eri1[1,nocca:,nocca:,:noccb,noccb:].transpose(2,3,0,1)
eris.OVoo = eri1[1,:nocca,:nocca,:noccb,noccb:].transpose(2,3,0,1)
t1a = .1 * numpy.random.random((nocca,nvira)) + numpy.random.random((nocca,nvira))*.1j
t1b = .1 * numpy.random.random((noccb,nvirb)) + numpy.random.random((noccb,nvirb))*.1j
t2aa = .1 * numpy.random.random((nocca,nocca,nvira,nvira)) + numpy.random.random((nocca,nocca,nvira,nvira))*.1j
t2aa = t2aa - t2aa.transpose(0,1,3,2)
t2aa = t2aa - t2aa.transpose(1,0,2,3)
t2bb = .1 * numpy.random.random((noccb,noccb,nvirb,nvirb)) + numpy.random.random((noccb,noccb,nvirb,nvirb))*.1j
t2bb = t2bb - t2bb.transpose(0,1,3,2)
t2bb = t2bb - t2bb.transpose(1,0,2,3)
t2ab = .1 * numpy.random.random((nocca,noccb,nvira,nvirb)) + numpy.random.random((nocca,noccb,nvira,nvirb))*.1j
f = (numpy.random.random((2,nmo,nmo)) * .4 +
numpy.random.random((2,nmo,nmo)) * .4j)
eris.focka = f[0]+f[0].T.conj() + numpy.diag(numpy.arange(nmo))
eris.fockb = f[1]+f[1].T.conj() + numpy.diag(numpy.arange(nmo))
eris.mo_energy = (eris.focka.diagonal().real,
eris.fockb.diagonal().real)
t1 = t1a, t1b
t2 = t2aa, t2ab, t2bb
mcc = cc.UCCSD(scf.UHF(mol))
mcc.nocc = eris.nocc
e0 = uccsd_t.kernel(mcc, eris, t1, t2)
eri2 = numpy.zeros((nmo*2,nmo*2,nmo*2,nmo*2), dtype=eri1.dtype)
orbspin = numpy.zeros(nmo*2,dtype=int)
orbspin[1::2] = 1
eri2[0::2,0::2,0::2,0::2] = eri1[0]
eri2[1::2,1::2,0::2,0::2] = eri1[1].transpose(2,3,0,1)
eri2[0::2,0::2,1::2,1::2] = eri1[1]
eri2[1::2,1::2,1::2,1::2] = eri1[2]
eri2 = eri2.transpose(0,2,1,3) - eri2.transpose(0,2,3,1)
fock = numpy.zeros((nmo*2,nmo*2), dtype=eris.focka.dtype)
fock[0::2,0::2] = eris.focka
fock[1::2,1::2] = eris.fockb
eris1 = gccsd._PhysicistsERIs()
nocc = nocca + noccb
eris1.ovvv = eri2[:nocc,nocc:,nocc:,nocc:]
eris1.oovv = eri2[:nocc,:nocc,nocc:,nocc:]
eris1.ooov = eri2[:nocc,:nocc,:nocc,nocc:]
eris1.fock = fock
eris1.mo_energy = fock.diagonal().real
t1 = gccsd.spatial2spin(t1, orbspin)
t2 = gccsd.spatial2spin(t2, orbspin)
gcc = gccsd.GCCSD(scf.GHF(gto.M()))
e1 = gccsd_t.kernel(gcc, eris1, t1, t2)
self.assertAlmostEqual(e0, e1.real, 9)
self.assertAlmostEqual(e1, -0.056092415718338388-0.011390417704868244j, 9)
verbose=0,
atom=[["O", (0., 0., 0.)], [1, (0., -0.757, -0.587)],
[1, (0., 0.757, -0.587)]],
basis='631g',
spin=2,
)
mf = scf.UHF(mol)
mf.conv_tol = 1e-14
ehf = mf.scf()
mycc = cc.UCCSD(mf)
mycc.conv_tol = 1e-10
mycc.conv_tol_normt = 1e-10
ecc, t1, t2 = mycc.kernel()
eris = mycc.ao2mo()
e3ref = uccsd_t.kernel(mycc, eris, t1, t2)
print(ehf + ecc + e3ref)
conv, l1, l2 = uccsd_t_lambda.kernel(mycc, eris, t1, t2)
g1 = kernel(mycc, t1, t2, l1, l2, eris=eris)
print(g1)
myccs = mycc.as_scanner()
mol.atom[0] = ["O", (0., 0., 0.001)]
mol.build(0, 0)
e1 = myccs(mol)
e1 += myccs.ccsd_t()
mol.atom[0] = ["O", (0., 0., -0.001)]
mol.build(0, 0)
e2 = myccs(mol)
e2 += myccs.ccsd_t()
print(g1[0, 2], (e1 - e2) / 0.002 * lib.param.BOHR)
mol.build()
a = scf.UHF(mol)
ehf = a.scf()
####### This can be removed ######
frozen = [[0], [0]] # 1sa and 1sb
mcc = cc.UCCSD(a)
mcc.frozen = frozen
mcc.diis_space = 10
mcc.conv_tol = 1e-6
mcc.conv_tol_normt = 1e-6
mcc.max_cycle = 150
ecc = mcc.kernel()[0]
eris = mcc.ao2mo()
e3 = uccsd_t.kernel(mcc, eris, mcc.t1, mcc.t2)
lib.logger.info(mcc, "* CCSD(T) energy : %12.6f" % (ehf + ecc + e3))
l1, l2 = uccsd_t_lambda.kernel(mcc, eris, mcc.t1, mcc.t2)[1:]
rdm1a, rdm1b = uccsd_t_rdm.make_rdm1(mcc, mcc.t1, mcc.t2, l1, l2, eris=eris)
rdm2aa, rdm2ab, rdm2bb = uccsd_t_rdm.make_rdm2(mcc,
mcc.t1,
mcc.t2,
l1,
l2,
eris=eris)
mo_a = a.mo_coeff[0]
mo_b = a.mo_coeff[1]
nmoa = mo_a.shape[1]
nmob = mo_b.shape[1]
def ccsd_t(self, t1=None, t2=None, eris=None):
from pyscf.cc import uccsd_t
if t1 is None: t1 = self.t1
if t2 is None: t2 = self.t2
if eris is None: eris = self.ao2mo(self.mo_coeff)
return uccsd_t.kernel(self, eris, t1, t2, self.verbose)
def do_scf(inp):
'''Do the requested SCF.'''
from pyscf import gto, scf, dft, cc, fci, ci, ao2mo, mcscf, mrpt, lib, mp, tdscf
from pyscf.cc import ccsd_t, uccsd_t
import numpy as np
from .fcidump import fcidump
# sort out the method
mol = inp.mol
method = inp.scf.method.lower()
# UHF
if method == 'uhf':
ehf, mSCF = do_hf(inp, unrestricted=True)
print_energy('UHF', ehf)
if inp.scf.exci is not None:
inp.timer.start('TDHF')
mtd = do_TDDFT(inp, mSCF)
inp.timer.end('TDHF')
# RHF
elif method in ('rhf', 'hf'):
ehf, mSCF = do_hf(inp)
print_energy('RHF', ehf)
if inp.scf.exci is not None:
inp.timer.start('TDHF')
mtd = do_TDDFT(inp, mSCF)
inp.timer.end('TDHF')
# CCSD and CCSD(T)
elif method in ('ccsd', 'ccsd(t)', 'uccsd', 'uccsd(t)', 'eomccsd'):
if 'u' in method:
ehf, tSCF = do_hf(inp, unrestricted=True)
print_energy('UHF', ehf)
else:
ehf, tSCF = do_hf(inp)
print_energy('RHF', ehf)
inp.timer.start('ccsd')
frozen = 0
if inp.scf.freeze is not None: frozen = inp.scf.freeze
if 'u' in method:
mSCF = cc.UCCSD(tSCF, frozen=frozen)
else:
mSCF = cc.CCSD(tSCF, frozen=frozen)
mSCF.max_cycle = inp.scf.maxiter
eccsd, t1, t2 = mSCF.kernel()
print_energy('CCSD', ehf + eccsd)
inp.timer.end('ccsd')
if method == 'eomccsd':
inp.timer.start('eomccsd')
ee = mSCF.eomee_ccsd_singlet(nroots=4)[0]
inp.timer.end('eomccsd')
for i in range(len(ee)):
print_energy('EOM-CCSD {0} (eV)'.format(i+1), ee[i] * 27.2114)
if method in ('ccsd(t)', 'uccsd(t)'):
inp.timer.start('ccsd(t)')
eris = mSCF.ao2mo()
if method == 'ccsd(t)':
e3 = ccsd_t.kernel(mSCF, eris)
else:
e3 = uccsd_t.kernel(mSCF, eris)
print_energy('CCSD(T)', ehf + eccsd + e3)
inp.timer.end('ccsd(t)')
# MP2
elif method == 'mp2':
ehf, tSCF = do_hf(inp)
print_energy('RHF', ehf)
inp.timer.start('mp2')
frozen = 0
if inp.scf.freeze is not None: frozen = inp.scf.freeze
mSCF = mp.MP2(tSCF, frozen=frozen)
emp2, t2 = mSCF.kernel()
print_energy('MP2', ehf+emp2)
inp.timer.end('mp2')
# CISD
elif method == 'cisd' or method == 'cisd(q)':
ehf, tSCF = do_hf(inp)
print_energy('RHF', ehf)
inp.timer.start('cisd')
frozen = 0
if inp.scf.freeze is not None: frozen = inp.scf.freeze
mSCF = ci.CISD(tSCF, frozen=frozen)
ecisd = mSCF.kernel()[0]
print_energy('CISD', ehf + ecisd)
inp.timer.end('cisd')
# perform Davison quadruples correction
c0 = np.max(np.abs(mSCF.ci))
c02 = c0**2
ne = mSCF.mol.nelectron
eq = ( 1.0 - c02 ) * ecisd
print_energy('CISD(Q) Davidson', ehf + ecisd + eq)
eq = ( 1.0 - c02 ) / c02 * ecisd
print_energy('CISD(Q) Renomalized-Davidson', ehf + ecisd + eq)
eq = ( 1.0 - c02 ) / ( 2.0 * c02 - 1.0 ) * ecisd
print_energy('CISD(Q) Davison-Silver', ehf + ecisd + eq)
eq = (( 2.0 * c02 ) / ((2.0*c02-1.0)*(1.0 + np.sqrt(1.0 + (8.0*c02*(1.0-c02))
/ ( ne * (2.0*c02-1.0)**2 )))) - 1.0 ) * ecisd
print_energy('CISD(Q) PC', ehf + ecisd + eq)
eq = ( 1.0 - c02 ) / c02 * ((ne-2)*(ne-3.0)) / (ne*(ne-1.0)) * ecisd
print_energy('CISD(Q) MC', ehf + ecisd + eq)
if ne > 2:
eq = ( 2.0 - c02 ) / (2.0 * (ne-1.0)/(ne-2.0) * c02 - 1.0)
else:
eq = 0.0
print_energy('CISD(Q) DD', ehf + ecisd + eq)
# UKS
elif method in ('uks' or 'udft'):
inp.timer.start('uks')
inp.timer.start('grids')
grids = dft.gen_grid.Grids(mol)
grids.level = inp.scf.grid
grids.build()
inp.timer.end('grids')
mSCF = dft.UKS(mol)
mSCF.grids = grids
mSCF.xc = inp.scf.xc
mSCF.conv_tol = inp.scf.conv
mSCF.conv_tol_grad = inp.scf.grad
mSCF.max_cycle = inp.scf.maxiter
mSCF.init_guess = inp.scf.guess
mSCF.small_rho_cutoff = 1e-20
eks = mSCF.kernel()
print_energy('UKS', eks)
inp.timer.end('uks')
if inp.scf.exci is not None:
inp.timer.start('TDDFT')
mtd = do_TDDFT(inp, mSCF)
inp.timer.end('TDDFT')
# RKS
elif method in ('rks', 'ks', 'rdft', 'dft'):
inp.timer.start('ks')
inp.timer.start('grids')
grids = dft.gen_grid.Grids(mol)
grids.level = inp.scf.grid
grids.build()
inp.timer.end('grids')
if mol.nelectron%2 == 0:
mSCF = dft.RKS(mol)
else:
mSCF = dft.ROKS(mol)
mSCF.grids = grids
mSCF.xc = inp.scf.xc
mSCF.conv_tol = inp.scf.conv
mSCF.conv_tol_grad = inp.scf.grad
mSCF.max_cycle = inp.scf.maxiter
mSCF.init_guess = inp.scf.guess
mSCF.small_rho_cutoff = 1e-20
mSCF.damp = inp.scf.damp
mSCF.level_shift = inp.scf.shift
eks = mSCF.kernel()
print_energy('RKS', eks)
inp.timer.end('ks')
if inp.scf.exci is not None:
inp.timer.start('TDDFT')
mtd = do_TDDFT(inp, mSCF)
inp.timer.end('TDDFT')
# Unrestricted FCI
elif method == 'ufci':
ehf, mSCF = do_hf(inp, unrestricted=True)
print_energy('UHF', ehf)
inp.timer.start('fci')
cis = fci.direct_uhf.FCISolver(mol)
norb = mSCF.mo_energy[0].size
nea = (mol.nelectron+mol.spin) // 2
neb = (mol.nelectron-mol.spin) // 2
nelec = (nea, neb)
mo_a = mSCF.mo_coeff[0]
mo_b = mSCF.mo_coeff[1]
h1e_a = reduce(np.dot, (mo_a.T, mSCF.get_hcore(), mo_a))
h1e_b = reduce(np.dot, (mo_b.T, mSCF.get_hcore(), mo_b))
g2e_aa = ao2mo.incore.general(mSCF._eri, (mo_a,)*4, compact=False)
g2e_aa = g2e_aa.reshape(norb,norb,norb,norb)
g2e_ab = ao2mo.incore.general(mSCF._eri, (mo_a,mo_a,mo_b,mo_b), compact=False)
g2e_ab = g2e_ab.reshape(norb,norb,norb,norb)
g2e_bb = ao2mo.incore.general(mSCF._eri, (mo_b,)*4, compact=False)
g2e_bb = g2e_bb.reshape(norb,norb,norb,norb)
h1e = (h1e_a, h1e_b)
eri = (g2e_aa, g2e_ab, g2e_bb)
eci = fci.direct_uhf.kernel(h1e, eri, norb, nelec)[0]
print_energy('FCI', eci)
inp.timer.end('fci')
# FCI
elif method in ('fci'):
ehf, mSCF = do_hf(inp)
print_energy('RHF', ehf)
inp.timer.start('fci')
if inp.scf.freeze is None:
mCI = fci.FCI(mSCF)
if inp.scf.roots is not None:
mCI.nroots = inp.scf.roots
mCI.kernel()[0]
eci = mCI.eci
else:
nel = mol.nelectron - inp.scf.freeze * 2
ncas = mol.nao_nr() - inp.scf.freeze
if mol.spin == 0:
nelecas = nel
mCI = mcscf.CASCI(mSCF, ncas, nelecas)
mCI.fcisolver = fci.solver(mol)
else:
if mol.spin%2 == 0:
nelecas = (nel//2+mol.spin//2, nel//2-mol.spin//2)
else:
nelecas = (nel//2+mol.spin//2+1, nel//2-mol.spin//2)
mCI = mcscf.CASCI(mSCF, ncas, nelecas)
mCI.fcisolver = fci.direct_spin1.FCISolver(mol)
eci = mCI.kernel()[0]
dm = mCI.make_rdm1()
dip = mSCF.dip_moment(dm=dm)
if inp.scf.roots is None:
print_energy('FCI', eci)
else:
for i in range(inp.scf.roots):
print_energy('FCI {0}'.format(i), eci[i])
inp.timer.end('fci')
# CASCI
elif method == 'casci':
if inp.scf.cas is None and inp.scf.casorb is None:
print ('ERROR: Must specify CAS space or CASORB')
return inp
ehf, mSCF = do_hf(inp)
print_energy('RHF', ehf)
# get cas space
if inp.scf.cas is not None:
if mol.spin == 0:
nelecas = inp.scf.cas[0]
else:
nelecas = (inp.scf.cas[0]//2 + mol.spin//2,
inp.scf.cas[0]//2 - mol.spin//2)
ncasorb = inp.scf.cas[1]
elif inp.scf.casorb is not None:
ncasorb = len(inp.scf.casorb)
nelecas = int(np.sum(mSCF.mo_occ[inp.scf.casorb]))
if inp.scf.casspin is not None:
nelecas = (nelecas//2 + inp.scf.casspin//2,
nelecas//2 - inp.scf.casspin//2)
inp.timer.start('casci')
mCI = mcscf.CASCI(mSCF, ncasorb, nelecas)
if inp.scf.casorb is not None:
mo = mcscf.addons.sort_mo(mCI, np.copy(mSCF.mo_coeff), inp.scf.casorb, 0)
else:
mo = np.copy(mSCF.mo_coeff)
eci = mCI.kernel(mo)[0]
print_energy('CASCI', eci)
inp.timer.end('casci')
# CASSCF
elif method == 'casscf' or method == 'ucasscf':
if inp.scf.cas is None and inp.scf.casorb is None:
print ('ERROR: Must specify CAS space or CASORB')
return inp
lunrestricted = (method == 'ucasscf')
ehf, mSCF = do_hf(inp, unrestricted=lunrestricted)
print_energy('HF', ehf)
# get cas space
if inp.scf.cas is not None:
if mol.spin == 0:
nelecas = inp.scf.cas[0]
else:
nelecas = (inp.scf.cas[0]//2 + mol.spin//2,
inp.scf.cas[0]//2 - mol.spin//2)
ncasorb = inp.scf.cas[1]
elif inp.scf.casorb is not None:
ncasorb = len(inp.scf.casorb)
nelecas = int(np.sum(mSCF.mo_occ[inp.scf.casorb]))
if inp.scf.casspin is not None:
nelecas = (nelecas//2 + inp.scf.casspin//2,
nelecas//2 - inp.scf.casspin//2)
inp.timer.start('casscf')
mCI = mcscf.CASSCF(mSCF, ncasorb, nelecas)
if inp.scf.casorb is not None:
mo = mcscf.addons.sort_mo(mCI, np.copy(mSCF.mo_coeff), inp.scf.casorb, 0)
else:
mo = np.copy(mSCF.mo_coeff)
eci = mCI.kernel(mo)[0]
print_energy('CASSCF', eci)
inp.timer.end('casscf')
# NEVPT2
elif method == 'nevpt2' or method == 'unevpt2':
if inp.scf.cas is None and inp.scf.casorb is None:
print ('ERROR: Must specify CAS space or CASORB')
return inp
ehf, mSCF = do_hf(inp)
print_energy('RHF', ehf)
inp.timer.start('casscf')
# get cas space
if inp.scf.cas is not None:
if mol.spin == 0:
nelecas = inp.scf.cas[0]
else:
nelecas = (inp.scf.cas[0]//2 + mol.spin//2,
inp.scf.cas[0]//2 - mol.spin//2)
ncasorb = inp.scf.cas[1]
elif inp.scf.casorb is not None:
ncasorb = len(inp.scf.casorb)
nelecas = int(np.sum(mSCF.mo_occ[inp.scf.casorb]))
if inp.scf.casspin is not None:
nelecas = (nelecas//2 + inp.scf.casspin//2,
nelecas//2 - inp.scf.casspin//2)
mCI = mcscf.CASSCF(mSCF, ncasorb, nelecas, frozen=inp.scf.freeze)
if inp.scf.casorb is not None:
mo = mcscf.addons.sort_mo(mCI, np.copy(mSCF.mo_coeff), inp.scf.casorb, 0)
else:
mo = np.copy(mSCF.mo_coeff)
eci = mCI.kernel(mo)[0]
print_energy('CASSCF', eci)
inp.timer.end('casscf')
inp.timer.start('nevpt2')
mpt2 = mrpt.NEVPT(mCI)
ept2 = mpt2.kernel() + eci
print_energy('NEVPT2', ept2)
inp.timer.end('nevpt2')
else:
print ('ERROR: Unrecognized SCF method!')
raise SystemExit
# dump fcidump file if needed
if inp.fcidump:
if inp.filename[-4:].lower() == '.inp':
fcifile = inp.filename[:-4] + '.fcidump'
else:
fcifile = inp.filename + '.fcidump'
fcidump(mSCF, filename=fcifile, tol=1e-6)
# plot MOs if needed
if inp.mo2cube:
from .mo_2_cube import save_MOs
save_MOs(inp, mSCF, mSCF.mo_coeff)
# save molden file if needed
if inp.molden:
from pyscf.tools import molden
molden_file = inp.filename[:-4] + '.molden'
molden.from_mo(inp.mol, molden_file, mSCF.mo_coeff, ene=mSCF.mo_energy)
# save and return
inp.mf = mSCF
return inp
["O" , (0. , 0. , 0. )],
[1 , (0. ,-0.757 ,-0.587)],
[1 , (0. , 0.757 ,-0.587)]],
basis = '631g',
spin=2,
)
mf = scf.UHF(mol)
mf.conv_tol = 1e-14
ehf = mf.scf()
mycc = cc.UCCSD(mf)
mycc.conv_tol = 1e-10
mycc.conv_tol_normt = 1e-10
ecc, t1, t2 = mycc.kernel()
eris = mycc.ao2mo()
e3ref = uccsd_t.kernel(mycc, eris, t1, t2)
print(ehf+ecc+e3ref)
conv, l1, l2 = uccsd_t_lambda.kernel(mycc, eris, t1, t2)
g1 = kernel(mycc, t1, t2, l1, l2, eris=eris)
print(g1)
myccs = mycc.as_scanner()
mol.atom[0] = ["O" , (0., 0., 0.001)]
mol.build(0, 0)
e1 = myccs(mol)
e1 += myccs.ccsd_t()
mol.atom[0] = ["O" , (0., 0.,-0.001)]
mol.build(0, 0)
e2 = myccs(mol)
e2 += myccs.ccsd_t()
print(g1[0,2], (e1-e2)/0.002*lib.param.BOHR)
def ccsd_t(self, t1=None, t2=None, eris=None):
from pyscf.cc import uccsd_t
if t1 is None: t1 = self.t1
if t2 is None: t2 = self.t2
if eris is None: eris = self.ao2mo(self.mo_coeff)
return uccsd_t.kernel(self, eris, t1, t2, self.verbose)
def test_uccsd_t_complex(self):
mol = gto.M()
numpy.random.seed(12)
nocca, noccb, nvira, nvirb = 3, 2, 4, 5
nmo = nocca + nvira
eris = cc.uccsd._ChemistsERIs()
eris.nocca = nocca
eris.noccb = noccb
eris.nocc = (nocca, noccb)
eri1 = (numpy.random.random((3,nmo,nmo,nmo,nmo)) +
numpy.random.random((3,nmo,nmo,nmo,nmo)) * .8j - .5-.4j)
eri1 = eri1 + eri1.transpose(0,2,1,4,3).conj()
eri1[0] = eri1[0] + eri1[0].transpose(2,3,0,1)
eri1[2] = eri1[2] + eri1[2].transpose(2,3,0,1)
eri1 *= .1
eris.ovvv = eri1[0,:nocca,nocca:,nocca:,nocca:]
eris.ovov = eri1[0,:nocca,nocca:,:nocca,nocca:]
eris.ovoo = eri1[0,:nocca,nocca:,:nocca,:nocca]
eris.OVVV = eri1[2,:noccb,noccb:,noccb:,noccb:]
eris.OVOV = eri1[2,:noccb,noccb:,:noccb,noccb:]
eris.OVOO = eri1[2,:noccb,noccb:,:noccb,:noccb]
eris.voVP = eri1[1,nocca:,:nocca,noccb:,: ]
eris.ovVV = eri1[1,:nocca,nocca:,noccb:,noccb:]
eris.ovOV = eri1[1,:nocca,nocca:,:noccb,noccb:]
eris.ovOO = eri1[1,:nocca,nocca:,:noccb,:noccb]
eris.OVvv = eri1[1,nocca:,nocca:,:noccb,noccb:].transpose(2,3,0,1)
eris.OVoo = eri1[1,:nocca,:nocca,:noccb,noccb:].transpose(2,3,0,1)
t1a = .1 * numpy.random.random((nocca,nvira)) + numpy.random.random((nocca,nvira))*.1j
t1b = .1 * numpy.random.random((noccb,nvirb)) + numpy.random.random((noccb,nvirb))*.1j
t2aa = .1 * numpy.random.random((nocca,nocca,nvira,nvira)) + numpy.random.random((nocca,nocca,nvira,nvira))*.1j
t2aa = t2aa - t2aa.transpose(0,1,3,2)
t2aa = t2aa - t2aa.transpose(1,0,2,3)
t2bb = .1 * numpy.random.random((noccb,noccb,nvirb,nvirb)) + numpy.random.random((noccb,noccb,nvirb,nvirb))*.1j
t2bb = t2bb - t2bb.transpose(0,1,3,2)
t2bb = t2bb - t2bb.transpose(1,0,2,3)
t2ab = .1 * numpy.random.random((nocca,noccb,nvira,nvirb)) + numpy.random.random((nocca,noccb,nvira,nvirb))*.1j
f = (numpy.random.random((2,nmo,nmo)) * .4 +
numpy.random.random((2,nmo,nmo)) * .4j)
eris.focka = f[0]+f[0].T.conj() + numpy.diag(numpy.arange(nmo))
eris.fockb = f[1]+f[1].T.conj() + numpy.diag(numpy.arange(nmo))
eris.mo_energy = (eris.focka.diagonal().real,
eris.fockb.diagonal().real)
t1 = t1a, t1b
t2 = t2aa, t2ab, t2bb
mcc = cc.UCCSD(scf.UHF(mol))
mcc.nocc = eris.nocc
e0 = uccsd_t.kernel(mcc, eris, t1, t2)
eri2 = numpy.zeros((nmo*2,nmo*2,nmo*2,nmo*2), dtype=eri1.dtype)
orbspin = numpy.zeros(nmo*2,dtype=int)
orbspin[1::2] = 1
eri2[0::2,0::2,0::2,0::2] = eri1[0]
eri2[1::2,1::2,0::2,0::2] = eri1[1].transpose(2,3,0,1)
eri2[0::2,0::2,1::2,1::2] = eri1[1]
eri2[1::2,1::2,1::2,1::2] = eri1[2]
eri2 = eri2.transpose(0,2,1,3) - eri2.transpose(0,2,3,1)
fock = numpy.zeros((nmo*2,nmo*2), dtype=eris.focka.dtype)
fock[0::2,0::2] = eris.focka
fock[1::2,1::2] = eris.fockb
eris1 = gccsd._PhysicistsERIs()
nocc = nocca + noccb
eris1.ovvv = eri2[:nocc,nocc:,nocc:,nocc:]
eris1.oovv = eri2[:nocc,:nocc,nocc:,nocc:]
eris1.ooov = eri2[:nocc,:nocc,:nocc,nocc:]
eris1.fock = fock
eris1.mo_energy = fock.diagonal().real
t1 = gccsd.spatial2spin(t1, orbspin)
t2 = gccsd.spatial2spin(t2, orbspin)
gcc = gccsd.GCCSD(scf.GHF(gto.M()))
e1 = gccsd_t.kernel(gcc, eris1, t1, t2)
self.assertAlmostEqual(e0, e1.real, 9)
self.assertAlmostEqual(e1, -0.056092415718338388-0.011390417704868244j, 9)