def test_phys(self):
from cqcpy import integrals
mo_coeff = self.mf.mo_coeff
mol = self.mol
nao = mo_coeff[0].shape[0]
mo1 = mo_coeff[0][:,0].reshape((nao,1))
mo2 = mo_coeff[0][:,1].reshape((nao,1))
mo3 = mo_coeff[1][:,0].reshape((nao,1))
mo4 = mo_coeff[1][:,1].reshape((nao,1))
ref = integrals.get_chem(mol, mo1, mo3, mo2, mo4, anti=True).transpose((0,2,1,3))
out = integrals.get_phys(mol, mo1, mo2, mo3, mo4, anti=True)
diff = abs(ref[0,0,0,0] - out[0,0,0,0])
self.assertTrue(diff < 1e-12)
def test_cis(self):
from pyscf import gto
from pyscf.tdscf.rhf import scf
# reference
mol = gto.Mole()
mol.build(
atom='H 0 0 0; H 0 0 0.77', # in Angstrom
basis='631g', verbose=0)
mf = scf.RHF(mol)
mf.conv_tol_grad = 1e-9
Escf = mf.kernel()
mf.verbose = 0
tda = mf.TDA()
tda.nstates = 6
erefs = tda.kernel()[0]
tda.singlet = False
ereft = tda.kernel()[0]
# run CIS calculation
mos = mf.mo_coeff
nmo = mos.shape[1]
hcore = mf.get_hcore()
ha = numpy.einsum('mp,mn,nq->pq', mos, hcore, mos)
hb = ha.copy()
I = integrals.get_phys(mol, mos, mos, mos, mos)
N = mol.nelectron
na = N//2
nb = na
basis = ci_utils.ucis_basis(nmo, na, nb, gs=False)
nd = len(basis)
H = numpy.zeros((nd, nd))
const = -Escf + mol.energy_nuc()
F = mf.get_fock()
F = numpy.einsum('mp,mn,nq->pq', mos, F, mos)
for i, b in enumerate(basis):
for j, k in enumerate(basis):
H[i, j] = ci_utils.ci_matrixel(
b[0], b[1], k[0], k[1], ha, hb, I, I, I, const)
eout, v = numpy.linalg.eigh(H)
eref = numpy.sort(numpy.concatenate((erefs, ereft)))
diff = numpy.linalg.norm(eref - eout)
self.assertTrue(diff < 1e-10)
def test_cisd(self):
from pyscf import gto, scf, ci
mol = gto.M(
atom='Be 0 0 0',
basis='631g', verbose=0)
mf = scf.RHF(mol)
mf.conv_tol = 1e-12
Escf = mf.kernel()
myci = ci.CISD(mf).run()
#print('RCISD correlation energy', myci.e_corr)
ref = myci.e_corr
# run naive CISD calculation
mos = mf.mo_coeff
nmo = mos.shape[1]
hcore = mf.get_hcore()
ha = numpy.einsum('mp,mn,nq->pq', mos, hcore, mos)
hb = ha.copy()
I = integrals.get_phys(mol, mos, mos, mos, mos)
N = mol.nelectron
na = N//2
nb = na
basis = ci_utils.ucisd_basis(nmo, na, nb)
nd = len(basis)
H = numpy.zeros((nd, nd))
const = -Escf + mol.energy_nuc()
for i, b in enumerate(basis):
for j, k in enumerate(basis):
H[i, j] = ci_utils.ci_matrixel(
b[0], b[1], k[0], k[1], ha, hb, I, I, I, const)
eout, v = numpy.linalg.eigh(H)
#print('RCISD correlation energy', eout[0])
diff = abs(ref - eout[0])
self.assertTrue(diff < 1e-12)
def test_Be_plus(self):
from pyscf import gto, scf, cc
from cqcpy import integrals
mol = gto.M(
verbose = 0,
atom = 'Be 0 0 0',
basis = 'sto-3G',
spin = 1, charge = 1)
mf = scf.UHF(mol)
mf.conv_tol = 1e-13
Escf = mf.scf()
mo_coeff = mf.mo_coeff
mo_occ = mf.mo_occ
mo_occa = mo_occ[0]
mo_occb = mo_occ[1]
moa = mf.mo_coeff[0]
mob = mf.mo_coeff[1]
oa = (mf.mo_coeff[0])[:,mo_occa>0]
va = (mf.mo_coeff[0])[:,mo_occa==0]
ob = (mf.mo_coeff[1])[:,mo_occb>0]
vb = (mf.mo_coeff[1])[:,mo_occb==0]
noa = oa.shape[1]
nva = va.shape[1]
nob = ob.shape[1]
nvb = vb.shape[1]
Iaaaa = integrals.get_phys(mol,moa,moa,moa,moa)
Iaaaa = test_utils.make_two_e_blocks_full(Iaaaa,noa,nva,noa,nva,noa,nva,noa,nva)
Ibbbb = integrals.get_phys(mol,mob,mob,mob,mob)
Ibbbb = test_utils.make_two_e_blocks_full(Ibbbb,nob,nvb,nob,nvb,nob,nvb,nob,nvb)
Iabab = integrals.get_phys(mol,moa,mob,moa,mob)
Iabab = test_utils.make_two_e_blocks_full(Iabab,noa,nva,nob,nvb,noa,nva,nob,nvb)
I = spin_utils.int_to_spin(Iaaaa, Ibbbb, Iabab, noa, nva, nob, nvb)
I_ref = integrals.eri_blocks(mf)
z = I.vvvv - I_ref.vvvv
s = numpy.linalg.norm(z) < self.thresh
err = "error in vvvv block"
self.assertTrue(s,err)
z = I.vvvo - I_ref.vvvo
s = numpy.linalg.norm(z) < self.thresh
err = "error in vvvo block"
self.assertTrue(s,err)
z = I.vovv - I_ref.vovv
s = numpy.linalg.norm(z) < self.thresh
err = "error in vovo block"
self.assertTrue(s,err)
z = I.vovo - I_ref.vovo
s = numpy.linalg.norm(z) < self.thresh
err = "error in vovo block"
self.assertTrue(s,err)
z = I.vvoo - I_ref.vvoo
s = numpy.linalg.norm(z) < self.thresh
err = "error in vvoo block"
self.assertTrue(s,err)
z = I.oovv - I_ref.oovv
s = numpy.linalg.norm(z) < self.thresh
err = "error in oovv block"
self.assertTrue(s,err)
z = I.vooo - I_ref.vooo
s = numpy.linalg.norm(z) < self.thresh
err = "error in vooo block"
self.assertTrue(s,err)
z = I.ooov - I_ref.ooov
s = numpy.linalg.norm(z) < self.thresh
err = "error in ooov block"
self.assertTrue(s,err)
z = I.oooo - I_ref.oooo
s = numpy.linalg.norm(z) < self.thresh
err = "error in oooo block"
self.assertTrue(s,err)
mol = gto.M(atom='H 0 0 0; F 0 0 1.1', basis='631g')
mf = scf.RHF(mol)
mf.conv_tol_grad = 1e-9
Escf = mf.kernel()
print(Escf)
myci = ci.CISD(mf).run()
print('RCISD correlation energy', myci.e_corr)
# run naive CISD calculation
mos = mf.mo_coeff
nmo = mos.shape[1]
hcore = mf.get_hcore()
ha = numpy.einsum('mp,mn,nq->pq', mos, hcore, mos)
hb = ha.copy()
I = integrals.get_phys(mol, mos, mos, mos, mos)
N = mol.nelectron
N = mol.nelectron
na = N // 2
nb = na
basis = ci_utils.ucisd_basis(nmo, na, nb)
nd = len(basis)
H = numpy.zeros((nd, nd))
const = -Escf + mol.energy_nuc()
for i, b in enumerate(basis):
for j, k in enumerate(basis):
H[i, j] = ci_utils.ci_matrixel(b[0], b[1], k[0], k[1], ha, hb, I, I, I,
const)