def test_n3_diffuse_frozen(self):
ehf2 = kmf.e_tot
self.assertAlmostEqual(ehf2, -6.1870676561725695, 6)
mycc = pbcc.KUCCSD(kmf, frozen=([[0,],[0,1]],[[0],[0,1]]))
mycc.conv_tol = 1e-7
mycc.conv_tol_normt = 1e-7
ecc2, t1, t2 = mycc.kernel()
self.assertAlmostEqual(ecc2, -0.0442506265840587, 6)
eom = EOMIP(mycc)
e1_obt, v = eom.ipccsd(nroots=3, koopmans=True, kptlist=[0])
self.assertAlmostEqual(e1_obt[0][0], -1.1316152294295743, 6)
self.assertAlmostEqual(e1_obt[0][1], -1.1041637212148683, 6)
self.assertAlmostEqual(e1_obt[0][2], -1.104163717600433, 6)
eom = EOMEA(mycc)
e2_obt, v = eom.eaccsd(nroots=3, koopmans=True, kptlist=[0])
self.assertAlmostEqual(e2_obt[0][0], 1.2572812499753756, 6)
self.assertAlmostEqual(e2_obt[0][1], 1.257281253091707, 6)
self.assertAlmostEqual(e2_obt[0][2], 1.2807473549827182, 6)
eom = EOMIP(mycc)
e1_obt, v = eom.ipccsd(nroots=2, kptlist=[1])
self.assertAlmostEqual(e1_obt[0][0], -1.04309071165136, 6)
self.assertAlmostEqual(e1_obt[0][1], -1.04309071165136, 6)
#self.assertAlmostEqual(e1_obt[0][2], -0.09623848794144876, 6)
eom = EOMEA(mycc)
e2_obt, v = eom.eaccsd(nroots=3, koopmans=True, kptlist=[1])
self.assertAlmostEqual(e2_obt[0][0], 1.229802629928757, 6)
self.assertAlmostEqual(e2_obt[0][1], 1.229802629928764, 6)
self.assertAlmostEqual(e2_obt[0][2], 1.384394578043613, 6)
def test_he(self):
cell = gto.Cell()
cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.685068664391 1.685068664391 1.685068664391
'''
cell.basis = {'C': [[0, (0.8, 1.0)], [1, (1.0, 1.0)]]}
cell.pseudo = 'gth-pade'
cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cell.unit = 'B'
cell.verbose = 5
cell.build()
nmp = [1, 1, 2]
'''
# treating 1*1*2 supercell at gamma point
supcell = super_cell(cell,nmp)
gmf = scf.UHF(supcell,exxdiv=None)
ehf = gmf.kernel()
gcc = cc.UCCSD(gmf)
gcc.conv_tol=1e-12
gcc.conv_tol_normt=1e-10
gcc.max_cycle=250
ecc, t1, t2 = gcc.kernel()
print('UHF energy (supercell) %.7f \n' % (float(ehf)/2.))
print('UCCSD correlation energy (supercell) %.7f \n' % (float(ecc)/2.))
#eom = eom_uccsd.EOMIP(gcc)
#e1, v = eom.ipccsd(nroots=2)
#eom = eom_uccsd.EOMEA(gcc)
#e2, v = eom.eaccsd(nroots=2, koopmans=True)
'''
# Running HF and CCSD with 1x1x2 Monkhorst-Pack k-point mesh
kmf = scf.KUHF(cell, kpts=cell.make_kpts(nmp), exxdiv=None)
ehf2 = kmf.kernel()
mycc = cc.KUCCSD(kmf)
mycc.conv_tol = 1e-7
mycc.conv_tol_normt = 1e-7
mycc.max_cycle = 250
ecc2, t1, t2 = mycc.kernel()
print('UHF energy %.7f \n' % (float(ehf2)))
print('UCCSD correlation energy %.7f \n' % (float(ecc2)))
kptlist = cell.make_kpts(nmp)
eom = EOMIP(mycc)
e1_obt, v = eom.ipccsd(nroots=2, kptlist=[0])
eom = EOMEA(mycc)
e2_obt, v = eom.eaccsd(nroots=2, koopmans=True, kptlist=[0])
print(e1_obt)
print(e2_obt)
def test_n3_diffuse(self):
self.assertAlmostEqual(kmf.e_tot, -6.1870676561721227, 6)
cell = make_test_cell.test_cell_n3_diffuse()
nmp = [1, 1, 2]
'''
# treating 1*1*2 supercell at gamma point
supcell = super_cell(cell,nmp)
gmf = scf.UHF(supcell,exxdiv=None)
ehf = gmf.kernel()
gcc = cc.UCCSD(gmf)
gcc.conv_tol=1e-12
gcc.conv_tol_normt=1e-10
gcc.max_cycle=250
ecc, t1, t2 = gcc.kernel()
print('UHF energy (supercell) %.7f \n' % (float(ehf)/2.))
print('UCCSD correlation energy (supercell) %.7f \n' % (float(ecc)/2.))
#eom = eom_uccsd.EOMIP(gcc)
#e1, v = eom.ipccsd(nroots=2)
#eom = eom_uccsd.EOMEA(gcc)
#e2, v = eom.eaccsd(nroots=2, koopmans=True)
'''
mycc = pbcc.KUCCSD(kmf)
mycc.conv_tol = 1e-7
mycc.conv_tol_normt = 1e-7
ecc2, t1, t2 = mycc.kernel()
self.assertAlmostEqual(ecc2, -0.0676483711263548, 6)
eom = EOMIP(mycc)
e1_obt, v = eom.ipccsd(nroots=3, koopmans=True, kptlist=[0])
self.assertAlmostEqual(e1_obt[0][0], -1.148946994550331, 6)
self.assertAlmostEqual(e1_obt[0][1], -1.148946994544336, 6)
self.assertAlmostEqual(e1_obt[0][2], -1.10881945217663, 6)
eom = EOMEA(mycc)
e2_obt, v = eom.eaccsd(nroots=3, koopmans=True, kptlist=[0])
self.assertAlmostEqual(e2_obt[0][0], 1.26697897719539, 6)
self.assertAlmostEqual(e2_obt[0][1], 1.26697897720534, 6)
self.assertAlmostEqual(e2_obt[0][2], 1.278883205460933, 6)
eom = EOMIP(mycc)
e1_obt, v = eom.ipccsd(nroots=3, koopmans=True, kptlist=[1])
self.assertAlmostEqual(e1_obt[0][0], -0.9074337295664157, 6)
self.assertAlmostEqual(e1_obt[0][1], -0.9074337295664148, 6)
self.assertAlmostEqual(e1_obt[0][2], -0.9074331791699104, 6)
eom = EOMEA(mycc)
e2_obt, v = eom.eaccsd(nroots=3, koopmans=True, kptlist=[1])
self.assertAlmostEqual(e2_obt[0][0], 1.227583017460536, 6)
self.assertAlmostEqual(e2_obt[0][1], 1.227583017460617, 6)
self.assertAlmostEqual(e2_obt[0][2], 1.383037918699404, 6)
def test_kuccsd_openshell():
cell = gto.M(
unit='B',
a=[[0., 6.74027466, 6.74027466], [6.74027466, 0., 6.74027466],
[6.74027466, 6.74027466, 0.]],
mesh=[13] * 3,
atom='''H 0 0 0
H 1.68506866 1.68506866 1.68506866
H 3.37013733 3.37013733 3.37013733''',
basis=[[0, (1., 1.)], [0, (.5, 1.)]],
verbose=1,
charge=0,
spin=1,
)
nmp = [3, 1, 1]
# cell spin multiplied by nkpts
cell.spin = cell.spin * 3
# treating 3*1*1 supercell at gamma point
supcell = super_cell(cell, nmp)
umf = scf.UHF(supcell, exxdiv=None)
umf.conv_tol = 1e-11
ehf = umf.kernel()
ucc = cc.UCCSD(umf)
ucc.conv_tol = 1e-12
ecc, t1, t2 = ucc.kernel()
print('UHF energy (supercell) %.9f \n' % (float(ehf) / 3.))
print('UCCSD correlation energy (supercell) %.9f \n' % (float(ecc) / 3.))
assert abs(ehf / 3 - -1.003789445) < 1e-7
assert abs(ecc / 3 - -0.029056542) < 1e-6
# kpts calculations
kpts = cell.make_kpts(nmp)
kpts -= kpts[0]
kmf = scf.KUHF(cell, kpts, exxdiv=None)
kmf.conv_tol = 1e-11
ehf = kmf.kernel()
kcc = cc.KUCCSD(kmf)
kcc.conv_tol = 1e-12
ecc, t1, t2 = kcc.kernel()
print('UHF energy (kpts) %.9f \n' % (float(ehf)))
print('UCCSD correlation energy (kpts) %.9f \n' % (float(ecc)))
assert abs(ehf - -1.003789445) < 1e-7
assert abs(ecc - -0.029056542) < 1e-6
def test_kuccsd_supercell_vs_kpts_high_cost():
cell = gto.M(
unit = 'B',
a = [[ 0., 3.37013733, 3.37013733],
[ 3.37013733, 0., 3.37013733],
[ 3.37013733, 3.37013733, 0. ]],
mesh = [13]*3,
atom = '''He 0 0 0
He 1.68506866 1.68506866 1.68506866''',
basis = [[0, (1., 1.)], [0, (.5, 1.)]],
verbose = 0,
)
nmp = [3,3,1]
# treating supercell at gamma point
supcell = super_cell(cell,nmp)
gmf = scf.UHF(supcell,exxdiv=None)
ehf = gmf.kernel()
gcc = cc.UCCSD(gmf)
ecc, t1, t2 = gcc.kernel()
print('UHF energy (supercell) %f \n' % (float(ehf)/numpy.prod(nmp)))
print('UCCSD correlation energy (supercell) %f \n' % (float(ecc)/numpy.prod(nmp)))
assert abs(ehf / 9 - -4.343308413289) < 1e-7
assert abs(ecc / 9 - -0.009470753047083676) < 1e-6
# treating mesh of k points
kpts = cell.make_kpts(nmp)
kpts -= kpts[0]
kmf = scf.KUHF(cell,kpts,exxdiv=None)
ehf = kmf.kernel()
kcc = cc.KUCCSD(kmf)
ecc, t1, t2 = kcc.kernel()
print('UHF energy (kpts) %f \n' % ehf)
print('UCCSD correlation energy (kpts) %f \n' % ecc)
assert abs(ehf - -4.343308413289) < 1e-7
assert abs(ecc - -0.009470753047083676) < 1e-6
#primitive cell with k points
kpts = cell.make_kpts(nmp)
nkpts = len(kpts)
kmf = scf.KUHF(cell, kpts, exxdiv=None).density_fit()
kmf.chkfile = 'kpt.chk'
nao_half = nao // 2
dmk = np.zeros([2, nkpts, nao, nao])
for i in range(nkpts):
for j in range(2):
dmk[0][i][j, j] = 0.5
dmk[1][i][j + nao_half, j + nao_half] = 0.5
ehf = kmf.kernel(dmk)
kcc = cc.KUCCSD(kmf)
ecc, t1, t2 = kcc.kernel()
print('========================================')
print('UHF energy (kpts) %f \n' % (float(ehf)))
print('UCCSD correlation energy (kpts) %f \n' % (float(ecc)))
print('========================================')
# Gamma point supercell calculation
supcell = super_cell(cell, nmp)
dms = np.zeros([2, supcell.nao_nr(), supcell.nao_nr()])
for i in range(nkpts):
for j in range(2):
dms[0][j + i * nao][j + i * nao] = 0.5
dms[1][j + i * nao + nao_half][j + i * nao + nao_half] = 0.5
def test_eomea_matvec(self):
cell = gto.Cell()
cell.atom='''
He 0.000000000000 0.000000000000 0.000000000000
He 1.685068664391 1.685068664391 1.685068664391
'''
cell.basis = [[0, (1., 1.)], [0, (.5, 1.)]]
cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cell.unit = 'B'
cell.mesh = [13]*3
cell.precision = 1e-10
cell.build()
np.random.seed(2)
kmf = pbcscf.KUHF(cell, kpts=cell.make_kpts([1,1,3]), exxdiv=None)
nmo = cell.nao_nr()
kmf.mo_occ = np.zeros((2,3,nmo))
kmf.mo_occ[0,:,:3] = 1
kmf.mo_occ[1,:,:1] = 1
kmf.mo_energy = np.arange(nmo) + np.random.random((2,3,nmo)) * .3
kmf.mo_energy[kmf.mo_occ == 0] += 2
mo = (np.random.random((2,3,nmo,nmo)) +
np.random.random((2,3,nmo,nmo))*1j - .5-.5j)
s = kmf.get_ovlp()
kmf.mo_coeff = np.empty_like(mo)
nkpts = len(kmf.kpts)
for k in range(nkpts):
kmf.mo_coeff[0,k] = lo.orth.vec_lowdin(mo[0,k], s[k])
kmf.mo_coeff[1,k] = lo.orth.vec_lowdin(mo[1,k], s[k])
def rand_t1_t2(mycc):
nkpts = mycc.nkpts
nocca, noccb = mycc.nocc
nmoa, nmob = mycc.nmo
nvira, nvirb = nmoa - nocca, nmob - noccb
np.random.seed(1)
t1a = (np.random.random((nkpts,nocca,nvira)) +
np.random.random((nkpts,nocca,nvira))*1j - .5-.5j)
t1b = (np.random.random((nkpts,noccb,nvirb)) +
np.random.random((nkpts,noccb,nvirb))*1j - .5-.5j)
t2aa = (np.random.random((nkpts,nkpts,nkpts,nocca,nocca,nvira,nvira)) +
np.random.random((nkpts,nkpts,nkpts,nocca,nocca,nvira,nvira))*1j - .5-.5j)
kconserv = kpts_helper.get_kconserv(kmf.cell, kmf.kpts)
t2aa = t2aa - t2aa.transpose(1,0,2,4,3,5,6)
tmp = t2aa.copy()
for ki, kj, kk in kpts_helper.loop_kkk(nkpts):
kl = kconserv[ki, kk, kj]
t2aa[ki,kj,kk] = t2aa[ki,kj,kk] - tmp[ki,kj,kl].transpose(0,1,3,2)
t2ab = (np.random.random((nkpts,nkpts,nkpts,nocca,noccb,nvira,nvirb)) +
np.random.random((nkpts,nkpts,nkpts,nocca,noccb,nvira,nvirb))*1j - .5-.5j)
t2bb = (np.random.random((nkpts,nkpts,nkpts,noccb,noccb,nvirb,nvirb)) +
np.random.random((nkpts,nkpts,nkpts,noccb,noccb,nvirb,nvirb))*1j - .5-.5j)
t2bb = t2bb - t2bb.transpose(1,0,2,4,3,5,6)
tmp = t2bb.copy()
for ki, kj, kk in kpts_helper.loop_kkk(nkpts):
kl = kconserv[ki, kk, kj]
t2bb[ki,kj,kk] = t2bb[ki,kj,kk] - tmp[ki,kj,kl].transpose(0,1,3,2)
t1 = (t1a, t1b)
t2 = (t2aa, t2ab, t2bb)
return t1, t2
mycc = pbcc.KUCCSD(kmf)
t1, t2 = rand_t1_t2(mycc)
mycc.t1 = t1
mycc.t2 = t2
eris = mycc.ao2mo()
eom = EOMEA(mycc)
imds = eom.make_imds(eris)
np.random.seed(9)
vector = np.random.random(eom.vector_size())
hc = eom.matvec(vector, 0, imds)
self.assertAlmostEqual(lib.finger(hc), (4.126336947439054 +0.5931985341760211j), 9)
hc = eom.matvec(vector, 1, imds)
self.assertAlmostEqual(lib.finger(hc), (1.248516714348047 +2.310336141756983j), 9)
hc = eom.matvec(vector, 2, imds)
self.assertAlmostEqual(lib.finger(hc), (-3.4529892564020126-5.093287166283228j), 9)
kmf = kmf.density_fit(auxbasis=[[0, (2., 1.)], [0, (1., 1.)], [0, (.5, 1.)]])
mycc._scf = kmf
mycc.max_memory = 0
eris = mycc.ao2mo()
imds = eom.make_imds(eris)
hc = eom.matvec(vector, 0, imds)
self.assertAlmostEqual(lib.finger(hc), (4.045928342346641 +0.5861843966140339j), 8)
hc = eom.matvec(vector, 1, imds)
self.assertAlmostEqual(lib.finger(hc), (1.2695743252320795+2.28060203958305j ), 8)
hc = eom.matvec(vector, 2, imds)
self.assertAlmostEqual(lib.finger(hc), (-3.435385905375094-5.0991524119952505j), 8)
mycc.max_memory = 4000
eris = mycc.ao2mo()
imds = eom.make_imds(eris)
hc = eom.matvec(vector, 0, imds)
self.assertAlmostEqual(lib.finger(hc), (4.045928342346641 +0.5861843966140339j), 8)
hc = eom.matvec(vector, 1, imds)
self.assertAlmostEqual(lib.finger(hc), (1.2695743252320795+2.28060203958305j ), 8)
hc = eom.matvec(vector, 2, imds)
self.assertAlmostEqual(lib.finger(hc), (-3.435385905375094-5.0991524119952505j), 8)