def test_rand_ccsd_frozen0(self):
'''Single (eom-)ccsd iteration with random t1/t2 and lowest lying orbital
at multiple k-points frozen.'''
rand_cc = pbcc.KRCCSD(rand_kmf, frozen=1)
eris = rand_cc.ao2mo(rand_kmf.mo_coeff)
eris.mo_energy = [eris.fock[k].diagonal() for k in range(rand_cc.nkpts)]
t1, t2 = rand_t1_t2(rand_kmf, rand_cc)
Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
self.assertAlmostEqual(finger(Ht1), (-8.06918006043+8.2779236131j), 6)
self.assertAlmostEqual(finger(Ht2), (30.6692903818-14.2701276046j), 6)
frozen = [[0,],[0,],[0,]]
rand_cc = pbcc.KRCCSD(rand_kmf, frozen=frozen)
eris = rand_cc.ao2mo(rand_kmf.mo_coeff)
eris.mo_energy = [eris.fock[k].diagonal() for k in range(rand_cc.nkpts)]
t1, t2 = rand_t1_t2(rand_kmf, rand_cc)
Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
self.assertAlmostEqual(finger(Ht1), (-8.06918006043+8.2779236131j), 6)
self.assertAlmostEqual(finger(Ht2), (30.6692903818-14.2701276046j), 6)
# Excited state results
rand_cc.t1, rand_cc.t2, rand_cc.eris = t1, t2, eris
kshift = 0
r1, r2 = rand_r1_r2_ip(rand_kmf, rand_cc)
Hr1, Hr2 = _run_ip_matvec(rand_cc, r1, r2, kshift)
self.assertAlmostEqual(finger(Hr1), (0.289384011655-0.394002590665j), 6)
self.assertAlmostEqual(finger(Hr2), (0.056437476036+0.156522915807j), 6)
r1, r2 = rand_r1_r2_ea(rand_kmf, rand_cc)
Hr1, Hr2 = _run_ea_matvec(rand_cc, r1, r2, kshift)
self.assertAlmostEqual(finger(Hr1), (0.298028415374+0.0944020804565j), 6)
self.assertAlmostEqual(finger(Hr2), (-0.243561845158+0.869173612894j), 6)
def test_n3_ee(self):
n = 15
cell_n3 = make_test_cell.test_cell_n3([n] * 3)
kmf_n3 = pbcscf.KRHF(cell_n3,
cell_n3.make_kpts([2, 1, 1]),
exxdiv=None)
kmf_n3.kernel()
kmf_n3_ewald = pbcscf.KRHF(cell_n3,
cell_n3.make_kpts([2, 1, 1]),
exxdiv='ewald')
kmf_n3_ewald.kernel()
ehf_bench = [-8.651923514149, -10.530905169078]
ecc_bench = [-0.155298299344, -0.093617975270]
ekrhf = kmf_n3.e_tot
self.assertAlmostEqual(ekrhf, ehf_bench[0], 3)
ekrhf = kmf_n3_ewald.e_tot
self.assertAlmostEqual(ekrhf, ehf_bench[1], 3)
mycc = pbcc.KRCCSD(kmf_n3)
ekrcc, t1, t2 = mycc.kernel()
self.assertAlmostEqual(ekrcc, ecc_bench[0], 3)
mycc_ewald = pbcc.KRCCSD(kmf_n3_ewald)
mycc_ewald.keep_exxdiv = True
ekrcc, t1, t2 = mycc_ewald.kernel()
self.assertAlmostEqual(ekrcc, ecc_bench[1], 3)
# EOM-EE-KRCCSD singlet
from pyscf.pbc.cc import eom_kccsd_rhf as eom_krccsd
nroots = 2 # number of roots requested
myeomee = eom_krccsd.EOMEESinglet(mycc)
myeomee.max_space = nroots * 10
eee, vee = myeomee.kernel(nroots=nroots, kptlist=[0])
self.assertAlmostEqual(eee[0][0], 0.267867075425, 3)
self.assertAlmostEqual(eee[0][1], 0.268704338187, 3)
eee, vee = myeomee.kernel(nroots=nroots, kptlist=[1])
self.assertAlmostEqual(eee[0][0], 0.389795492091, 3)
self.assertAlmostEqual(eee[0][1], 0.407782858154, 3)
myeomee = eom_krccsd.EOMEESinglet(mycc_ewald)
myeomee.max_space = nroots * 10
eee, vee = myeomee.kernel(nroots=nroots, kptlist=[0])
self.assertAlmostEqual(eee[0][0], 0.707047835495, 3)
self.assertAlmostEqual(eee[0][1], 0.707047835495, 3)
eee, vee = myeomee.kernel(nroots=nroots, kptlist=[1])
self.assertAlmostEqual(eee[0][0], 0.815872164169, 3)
self.assertAlmostEqual(eee[0][1], 0.845417271088, 3)
def test_rand_ccsd_frozen3(self):
'''Single (eom-)ccsd iteration with random t1/t2 and single frozen virtual
orbital.'''
kmf = copy.copy(rand_kmf)
mat_veff = kmf.get_veff().round(4)
mat_hcore = kmf.get_hcore().round(4)
kmf.get_veff = lambda *x: mat_veff
kmf.get_hcore = lambda *x: mat_hcore
kconserv = kpts_helper.get_kconserv(kmf.cell, kmf.kpts)
frozen = [[],[],[3]] # freezing one virtual
rand_cc = pbcc.KRCCSD(kmf, frozen=frozen)
eris = rand_cc.ao2mo(kmf.mo_coeff)
eris.mo_energy = [eris.fock[k].diagonal() for k in range(rand_cc.nkpts)]
t1, t2 = rand_t1_t2(kmf, rand_cc)
# Manually zero'ing out the frozen elements of the t1/t2
t1[2, :, 0] = 0.0
for ki in range(rand_cc.nkpts):
for kj in range(rand_cc.nkpts):
for ka in range(rand_cc.nkpts):
kb = kconserv[ki, ka, kj]
if ka == 2:
t2[ki, kj, ka, :, :, 0] = 0.0
if kb == 2:
t2[ki, kj, ka, :, :, :, 0] = 0.0
Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
self.assertAlmostEqual(lib.fp(Ht1), (5.3320153970710118-7.9402122992688602j), 6)
self.assertAlmostEqual(lib.fp(Ht2), (-236.46389414847206-360.1605297160217j), 6)
# Excited state results
rand_cc.t1, rand_cc.t2, rand_cc.eris = t1, t2, eris
kshift = 2
r1, r2 = rand_r1_r2_ip(kmf, rand_cc)
r1[0] = 0.0
for ki in range(rand_cc.nkpts):
for kj in range(rand_cc.nkpts):
ka = kconserv[ki, kshift, kj]
if ka == 2:
r2[ki, kj, :, :, 0] = 0.0
Hr1, Hr2 = _run_ip_matvec(rand_cc, r1, r2, kshift)
self.assertAlmostEqual(lib.fp(Hr1), (0.4067595510145880 + 0.0770280877446436j), 6)
self.assertAlmostEqual(lib.fp(Hr2), (0.0926714318228812 + -1.0702702421619084j), 6)
r1, r2 = rand_r1_r2_ea(kmf, rand_cc)
r1[0] = 0.0
for kj in range(rand_cc.nkpts):
for ka in range(rand_cc.nkpts):
kb = kconserv[kshift, ka, kj]
if ka == 2:
r2[kj, ka, :, 0, :] = 0.0
if kb == 2:
r2[kj, ka, :, :, 0] = 0.0
Hr1, Hr2 = _run_ea_matvec(rand_cc, r1, r2, kshift)
self.assertAlmostEqual(lib.fp(Hr1), (0.0070404498167285 + -0.1646809321907418j), 6)
self.assertAlmostEqual(lib.fp(Hr2), (0.4518315588945250 + -0.5508323185152750j), 6)
def test_rand_ccsd(self):
'''Single (eom-)ccsd iteration with random t1/t2.'''
kmf = copy.copy(rand_kmf)
mat_veff = kmf.get_veff().round(4)
mat_hcore = kmf.get_hcore().round(4)
kmf.get_veff = lambda *x: mat_veff
kmf.get_hcore = lambda *x: mat_hcore
rand_cc = pbcc.KRCCSD(kmf)
eris = rand_cc.ao2mo(kmf.mo_coeff)
eris.mo_energy = [eris.fock[k].diagonal() for k in range(rand_cc.nkpts)]
t1, t2 = rand_t1_t2(kmf, rand_cc)
rand_cc.t1, rand_cc.t2, rand_cc.eris = t1, t2, eris
t1, t2 = rand_cc.t1, rand_cc.t2
Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
self.assertAlmostEqual(lib.fp(Ht1), (-4.6942326686+9.50185397111j), 6)
self.assertAlmostEqual(lib.fp(Ht2), (17.1490394799+110.137726574j), 6)
# Excited state results
kshift = 0
r1, r2 = rand_r1_r2_ip(kmf, rand_cc)
Hr1, Hr2 = _run_ip_matvec(rand_cc, r1, r2, kshift)
self.assertAlmostEqual(lib.fp(Hr1), (-0.456418558025-0.0485067398162j), 6)
self.assertAlmostEqual(lib.fp(Hr2), (0.616016341219+2.08777776589j), 6)
r1, r2 = rand_r1_r2_ea(kmf, rand_cc)
Hr1, Hr2 = _run_ea_matvec(rand_cc, r1, r2, kshift)
self.assertAlmostEqual(lib.fp(Hr1), (-0.234979092885-0.218401823892j), 6)
self.assertAlmostEqual(lib.fp(Hr2), (-3.56244154449+2.12051064183j), 6)
def test_rccsd_t_vs_gccsd_t(self):
'''Test rccsd(t) vs gccsd(t) with k-points.'''
from pyscf.pbc.scf.addons import convert_to_ghf
kmf = copy.copy(rand_kmf)
mat_veff = kmf.get_veff().round(4)
mat_hcore = kmf.get_hcore().round(4)
kmf.get_veff = lambda *x: mat_veff
kmf.get_hcore = lambda *x: mat_hcore
rand_cc = pbcc.KRCCSD(kmf)
eris = rand_cc.ao2mo(kmf.mo_coeff)
eris.mo_energy = [eris.fock[k].diagonal() for k in range(rand_cc.nkpts)]
t1, t2 = rand_t1_t2(kmf, rand_cc)
rand_cc.t1, rand_cc.t2, rand_cc.eris = t1, t2, eris
energy_t = kccsd_t_rhf.kernel(rand_cc, eris=eris)
gkmf = convert_to_ghf(rand_kmf)
# Round to make this insensitive to small changes between PySCF versions
mat_veff = gkmf.get_veff().round(4)
mat_hcore = gkmf.get_hcore().round(4)
gkmf.get_veff = lambda *x: mat_veff
gkmf.get_hcore = lambda *x: mat_hcore
from pyscf.pbc.cc import kccsd_t
rand_gcc = pbcc.KGCCSD(gkmf)
eris = rand_gcc.ao2mo(rand_gcc.mo_coeff)
eris.mo_energy = [eris.fock[k].diagonal() for k in range(rand_cc.nkpts)]
gt1 = rand_gcc.spatial2spin(t1)
gt2 = rand_gcc.spatial2spin(t2)
rand_gcc.t1, rand_gcc.t2, rand_gcc.eris = gt1, gt2, eris
genergy_t = kccsd_t.kernel(rand_gcc, eris=eris)
self.assertAlmostEqual(energy_t, -65.5365125645066, 6)
self.assertAlmostEqual(energy_t, genergy_t, 8)
def test_rccsd_t_non_hf_against_so(self):
'''Tests restricted ccsd and ccsd_t for non Hartree-Fock references against
the general spin-orbital implementation.'''
n = 7
cell = make_test_cell.test_cell_n3([n] * 3)
#import sys
#cell.stdout = sys.stdout
#cell.verbose = 7
nk = [2, 1, 1]
kpts = cell.make_kpts(nk)
kpts -= kpts[0]
kks = pbcscf.KRKS(cell, kpts=kpts)
ekks = kks.kernel()
khf = pbcscf.KRHF(cell)
khf.__dict__.update(kks.__dict__)
mycc = pbcc.KGCCSD(khf, frozen=None)
eris = mycc.ao2mo()
ekgcc, t1, t2 = mycc.kernel(eris=eris)
ekgcc_t = mycc.ccsd_t(eris=eris)
mycc = pbcc.KRCCSD(khf, frozen=None)
eris = mycc.ao2mo()
ekrcc, t1, t2 = mycc.kernel(eris=eris)
ekrcc_t = mycc.ccsd_t(eris=eris)
self.assertAlmostEqual(ekrcc_t, -0.0021709465899365336, 6)
self.assertAlmostEqual(ekrcc_t, ekgcc_t, 6)
def test_rccsd_t_non_hf_against_so_frozen(self):
'''Tests rccsd_t with gccsd_t with frozen orbitals.'''
n = 7
cell = make_test_cell.test_cell_n3([n] * 3)
#import sys
#cell.stdout = sys.stdout
#cell.verbose = 7
nk = [2, 1, 1]
kpts = cell.make_kpts(nk)
kpts -= kpts[0]
kks = pbcscf.KRKS(cell, kpts=kpts)
ekks = kks.kernel()
khf = pbcscf.KRHF(cell)
khf.__dict__.update(kks.__dict__)
mycc = pbcc.KGCCSD(khf, frozen=[[], [0, 1]])
eris = mycc.ao2mo()
ekgcc, t1, t2 = mycc.kernel(eris=eris)
ekgcc_t = mycc.ccsd_t(eris=eris)
mycc = pbcc.KRCCSD(khf, frozen=[[], [0]])
eris = mycc.ao2mo()
ekrcc, t1, t2 = mycc.kernel(eris=eris)
ekrcc_t = mycc.ccsd_t(eris=eris)
self.assertAlmostEqual(ekrcc_t, -0.0018712836246782309, 6)
self.assertAlmostEqual(ekrcc_t, ekgcc_t, 6)
def setUpClass(cls):
cls.cell = gto.Cell()
cls.cell.atom = '''Al 0 0 0'''
cls.cell.basis = 'gth-szv'
cls.cell.pseudo = 'gth-pade'
cls.cell.a = '''
2.47332919 0 1.42797728
0.82444306 2.33187713 1.42797728
0 0 2.85595455
'''
cls.cell.unit = 'angstrom'
cls.cell.build()
cls.cell.verbose = 4
cls.cell.incore_anyway = True
cls.cell.max_memory = 20e3
cls.mf = scf.KRHF(cls.cell, kpts=cls.cell.make_kpts([2, 2, 2], scaled_center=(.1, .2, .3)))
cls.mf.chkfile = 'test_kgf_proper_rhf_al2_chk.dat'
if os.path.exists(cls.mf.chkfile):
cls.mf.update()
else:
cls.mf.kernel()
cls.ccsd = cc.KRCCSD(cls.mf)
cls.ccsd.kernel()
# TODO: lambda iterations
cls.ccsd.l1 = cls.ccsd.t1
cls.ccsd.l2 = cls.ccsd.t2
cls.eip, cls.ip_vecs = cls.ccsd.ipccsd(nroots=2)
cls.eea, cls.ea_vecs = cls.ccsd.eaccsd(nroots=2)
cls.energies = numpy.linspace(-1, 1.3, 100)
cls.eta = 0.04
cls.title = "Al-2"
cls.options = ("td",)
def test_ao2mo(self):
kmf = make_rand_kmf()
rand_cc = pbcc.KRCCSD(kmf)
# incore
eris1 = pbcc.kccsd_rhf._ERIS(rand_cc, rand_kmf.mo_coeff)
self.assertAlmostEqual(finger(eris1.oooo),
0.13691900935600992 + 0.026617355192746089j, 12)
self.assertAlmostEqual(finger(eris1.ooov),
0.11364240700567171 - 0.041695025273248622j, 12)
self.assertAlmostEqual(finger(eris1.oovv),
-0.23285827477217841 + 0.019174699732188771j,
12)
self.assertAlmostEqual(finger(eris1.ovov),
-0.43577673177721338 - 0.25735127894943477j, 12)
self.assertAlmostEqual(finger(eris1.voov),
-0.38516873139657298 + 0.26042322219884251j, 12)
self.assertAlmostEqual(finger(eris1.vovv),
-0.12844875724711163 + 0.17587781601517866j, 12)
self.assertAlmostEqual(finger(eris1.vvvv),
-0.39587103797107615 - 0.001692506310261882j,
12)
# outcore
eris2 = pbcc.kccsd_rhf._ERIS(rand_cc,
rand_kmf.mo_coeff,
method='outcore')
self.assertAlmostEqual(abs(eris2.oooo - eris1.oooo).max(), 0, 12)
self.assertAlmostEqual(abs(eris2.ooov - eris1.ooov).max(), 0, 12)
self.assertAlmostEqual(abs(eris2.oovv - eris1.oovv).max(), 0, 12)
self.assertAlmostEqual(abs(eris2.ovov - eris1.ovov).max(), 0, 12)
self.assertAlmostEqual(abs(eris2.voov - eris1.voov).max(), 0, 12)
self.assertAlmostEqual(abs(eris2.vovv - eris1.vovv).max(), 0, 12)
self.assertAlmostEqual(abs(eris2.vvvv - eris1.vvvv).max(), 0, 12)
# df
rand_cc.direct = True
rand_cc._scf.with_df = pbc_df.GDF(kmf.cell, kmf.kpts)
eris3 = pbcc.kccsd_rhf._ERIS(rand_cc,
rand_kmf.mo_coeff,
method='outcore')
self.assertAlmostEqual(finger(eris3.oooo),
0.13807643618081983 + 0.02706881005926997j, 12)
self.assertAlmostEqual(finger(eris3.ooov),
0.11503403213521873 - 0.04088028212967049j, 12)
self.assertAlmostEqual(finger(eris3.oovv),
-0.23166000424452704 + 0.01922808953198968j, 12)
self.assertAlmostEqual(finger(eris3.ovov),
-0.4333329222923895 - 0.2542273009739961j, 12)
self.assertAlmostEqual(finger(eris3.voov),
-0.3851423191571177 + 0.26086853075652333j, 12)
self.assertAlmostEqual(finger(eris3.vovv),
-0.12653400070346893 + 0.17634730801555784j, 12)
self.assertAlmostEqual(finger(np.array(eris3.Lpv.tolist())),
-2.2567245766867092 + 0.7648803028093745j, 12)
def test_rand_ccsd_frozen1(self):
'''Single (eom-)ccsd iteration with random t1/t2 and single frozen occupied
orbital.'''
kmf = copy.copy(rand_kmf)
mat_veff = kmf.get_veff().round(4)
mat_hcore = kmf.get_hcore().round(4)
kmf.get_veff = lambda *x: mat_veff
kmf.get_hcore = lambda *x: mat_hcore
frozen = [[
0,
], [], []]
rand_cc = pbcc.KRCCSD(kmf, frozen=frozen)
eris = rand_cc.ao2mo(kmf.mo_coeff)
eris.mo_energy = [
eris.fock[k].diagonal() for k in range(rand_cc.nkpts)
]
t1, t2 = rand_t1_t2(kmf, rand_cc)
# Manually zero'ing out the frozen elements of the t1/t2
# N.B. the 0'th element frozen means we are freezing the 1'th
# element in the current padding scheme
t1[0, 1] = 0.0
t2[0, :, :, 1, :] = 0.0
t2[:, 0, :, :, 1] = 0.0
Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
self.assertAlmostEqual(finger(Ht1), (-9.31532552971 + 16.3972283898j),
6)
self.assertAlmostEqual(finger(Ht2), (-4.42939435314 + 52.147616355j),
6)
# Excited state results
rand_cc.t1, rand_cc.t2, rand_cc.eris = t1, t2, eris
kshift = 0
r1, r2 = rand_r1_r2_ip(kmf, rand_cc)
r1[1] = 0.0
r2[0, :, 1] = 0.0
r2[:, 0, :, 1] = 0.0
Hr1, Hr2 = _run_ip_matvec(rand_cc, r1, r2, kshift)
self.assertAlmostEqual(finger(Hr1),
(-0.558560718395 - 0.344470539404j), 6)
self.assertAlmostEqual(finger(Hr2),
(0.882960101238 + 0.0752022769822j), 6)
r1, r2 = rand_r1_r2_ea(kmf, rand_cc)
r2[0, :, 1] = 0.0
Hr1, Hr2 = _run_ea_matvec(rand_cc, r1, r2, kshift)
self.assertAlmostEqual(finger(Hr1), (0.010947007472 - 0.287095461151j),
6)
self.assertAlmostEqual(finger(Hr2), (-2.58907863831 + 0.685390702884j),
6)
def test_rand_ccsd_frozen2(self):
'''Single (eom-)ccsd iteration with random t1/t2 and full occupied frozen
at a single k-point.'''
kmf = copy.copy(rand_kmf)
mat_veff = kmf.get_veff().round(4)
mat_hcore = kmf.get_hcore().round(4)
kmf.get_veff = lambda *x: mat_veff
kmf.get_hcore = lambda *x: mat_hcore
frozen = [[], [0, 1], []]
rand_cc = pbcc.KRCCSD(kmf, frozen=frozen)
eris = rand_cc.ao2mo(kmf.mo_coeff)
eris.mo_energy = [
eris.fock[k].diagonal() for k in range(rand_cc.nkpts)
]
t1, t2 = rand_t1_t2(kmf, rand_cc)
# Manually zero'ing out the frozen elements of the t1/t2
# N.B. the 0'th element frozen means we are freezing the 1'th
# element in the current padding scheme
t1[1, [0, 1]] = 0.0
t2[1, :, :, [0, 1], :] = 0.0
t2[:, 1, :, :, [0, 1]] = 0.0
Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
self.assertAlmostEqual(finger(Ht1), (-0.931278705177 + 2.16347477318j),
6)
self.assertAlmostEqual(finger(Ht2), (29.0079567454 - 0.114082762172j),
6)
# Excited state results
rand_cc.t1, rand_cc.t2, rand_cc.eris = t1, t2, eris
kshift = 1
r1, r2 = rand_r1_r2_ip(kmf, rand_cc)
r1[[0, 1]] = 0.0
r2[1, :, [0, 1]] = 0.0
r2[:, 1, :, [0, 1]] = 0.0
Hr1, Hr2 = _run_ip_matvec(rand_cc, r1, r2, kshift)
self.assertAlmostEqual(finger(Hr1), (0.0 + 0.0j), 6)
self.assertAlmostEqual(finger(Hr2),
(-0.336011745573 - 0.0454220386975j), 6)
r1, r2 = rand_r1_r2_ea(kmf, rand_cc)
r2[1, :, [0, 1]] = 0.0
Hr1, Hr2 = _run_ea_matvec(rand_cc, r1, r2, kshift)
self.assertAlmostEqual(finger(Hr1),
(-0.00152035195068 - 0.502318229581j), 6)
self.assertAlmostEqual(finger(Hr2), (-1.59488320866 + 0.838903632811j),
6)
def test_ccsd_t_high_cost(self):
n = 14
cell = make_test_cell.test_cell_n3([n]*3)
kpts = cell.make_kpts([1, 1, 2])
kpts -= kpts[0]
kmf = pbcscf.KRHF(cell, kpts=kpts)
ehf = kmf.kernel()
rand_cc = pbcc.KRCCSD(kmf)
ecc, t1, t2 = rand_cc.kernel()
energy_t = kccsd_t_rhf.kernel(rand_cc)
energy_t_bench = -0.00191443154358
self.assertAlmostEqual(energy_t, energy_t_bench, 6)
def test_ccsd_t_high_cost(self):
n = 14
cell = make_test_cell.test_cell_n3([n] * 3)
kpts = cell.make_kpts([1, 1, 2])
kpts -= kpts[0]
kmf = pbcscf.KRHF(cell, kpts=kpts)
ehf = kmf.kernel()
mycc = pbcc.KRCCSD(kmf)
eris = mycc.ao2mo()
ecc, t1, t2 = mycc.kernel(eris=eris)
eris.mo_energy = [eris.fock[i].diagonal() for i in range(len(kpts))]
energy_t = kccsd_t_rhf.kernel(mycc, eris=eris)
energy_t_bench = -0.00191443154358
self.assertAlmostEqual(energy_t, energy_t_bench, 6)
def test_ccsd_t_non_hf_frozen(self):
'''Tests ccsd and ccsd_t for non-Hartree-Fock references with frozen orbitals
using supercell vs k-point calculation.'''
n = 14
cell = make_test_cell.test_cell_n3([n] * 3)
#import sys
#cell.stdout = sys.stdout
#cell.verbose = 7
nk = [2, 1, 1]
kpts = cell.make_kpts(nk)
kpts -= kpts[0]
kks = pbcdft.KRKS(cell, kpts=kpts)
ekks = kks.kernel()
khf = pbcscf.KRHF(cell)
khf.__dict__.update(kks.__dict__)
mycc = pbcc.KRCCSD(khf, frozen=1)
eris = mycc.ao2mo()
ekcc, t1, t2 = mycc.kernel(eris=eris)
ekcc_t = mycc.ccsd_t(eris=eris)
# Run supercell
from pyscf.pbc.tools.pbc import super_cell
supcell = super_cell(cell, nk)
rks = pbcdft.RKS(supcell)
erks = rks.kernel()
rhf = pbcscf.RHF(supcell)
rhf.__dict__.update(rks.__dict__)
mycc = pbcc.RCCSD(rhf, frozen=2)
eris = mycc.ao2mo()
ercc, t1, t2 = mycc.kernel(eris=eris)
self.assertAlmostEqual(ercc / np.prod(nk), -0.11467718013872311, 6)
self.assertAlmostEqual(ercc / np.prod(nk), ekcc, 6)
ercc_t = mycc.ccsd_t(eris=eris)
self.assertAlmostEqual(ercc_t / np.prod(nk), -0.00066503872045200996,
6)
self.assertAlmostEqual(ercc_t / np.prod(nk), ekcc_t, 6)
def test_ccsd_t_non_hf(self):
'''Tests ccsd and ccsd_t for non-Hartree-Fock references
using supercell vs k-point calculation.'''
n = 14
cell = make_test_cell.test_cell_n3([n] * 3)
nk = [2, 1, 1]
kpts = cell.make_kpts(nk)
kpts -= kpts[0]
kks = pbcdft.KRKS(cell, kpts=kpts)
ekks = kks.kernel()
khf = pbcscf.KRHF(cell)
khf.__dict__.update(kks.__dict__)
mycc = pbcc.KRCCSD(khf)
eris = mycc.ao2mo()
ekcc, t1, t2 = mycc.kernel(eris=eris)
ekcc_t = mycc.ccsd_t(eris=eris)
# Run supercell
from pyscf.pbc.tools.pbc import super_cell
supcell = super_cell(cell, nk)
rks = pbcdft.RKS(supcell)
erks = rks.kernel()
rhf = pbcscf.RHF(supcell)
rhf.__dict__.update(rks.__dict__)
mycc = pbcc.RCCSD(rhf)
eris = mycc.ao2mo()
ercc, t1, t2 = mycc.kernel(eris=eris)
self.assertAlmostEqual(ercc / np.prod(nk), -0.15632445245405927, 6)
self.assertAlmostEqual(ercc / np.prod(nk), ekcc, 6)
ercc_t = mycc.ccsd_t(eris=eris)
self.assertAlmostEqual(ercc_t / np.prod(nk), -0.00114619248449, 6)
self.assertAlmostEqual(ercc_t / np.prod(nk), ekcc_t, 6)
def test_ccsd_t_hf_frozen(self):
'''Tests ccsd and ccsd_t for Hartree-Fock references with frozen orbitals
using supercell vs k-point calculation.'''
n = 14
cell = make_test_cell.test_cell_n3([n] * 3)
nk = [2, 1, 1]
kpts = cell.make_kpts(nk)
kpts -= kpts[0]
kks = pbcscf.KRHF(cell, kpts=kpts)
ekks = kks.kernel()
khf = pbcscf.KRHF(cell)
khf.__dict__.update(kks.__dict__)
mycc = pbcc.KRCCSD(khf, frozen=1)
eris = mycc.ao2mo()
ekcc, t1, t2 = mycc.kernel(eris=eris)
ekcc_t = mycc.ccsd_t(eris=eris)
# Run supercell
from pyscf.pbc.tools.pbc import super_cell
supcell = super_cell(cell, nk)
rks = pbcscf.RHF(supcell)
erks = rks.kernel()
rhf = pbcscf.RHF(supcell)
rhf.__dict__.update(rks.__dict__)
mycc = pbcc.RCCSD(rhf, frozen=2)
eris = mycc.ao2mo()
ercc, t1, t2 = mycc.kernel(eris=eris)
self.assertAlmostEqual(ercc / np.prod(nk), -0.1137362020855094, 6)
self.assertAlmostEqual(ercc / np.prod(nk), ekcc, 6)
ercc_t = mycc.ccsd_t(eris=eris)
self.assertAlmostEqual(ercc_t / np.prod(nk), -0.0006758642528821, 6)
self.assertAlmostEqual(ercc_t / np.prod(nk), ekcc_t, 6)
def test_ccsd_t_hf(self):
'''Tests ccsd and ccsd_t for Hartree-Fock references.'''
n = 14
cell = make_test_cell.test_cell_n3([n] * 3)
nk = [2, 1, 1]
kpts = cell.make_kpts(nk)
kpts -= kpts[0]
kks = pbcscf.KRHF(cell, kpts=kpts)
ekks = kks.kernel()
khf = pbcscf.KRHF(cell)
khf.__dict__.update(kks.__dict__)
mycc = pbcc.KRCCSD(khf)
eris = mycc.ao2mo()
ekcc, t1, t2 = mycc.kernel(eris=eris)
ekcc_t = mycc.ccsd_t(eris=eris)
# Run supercell
from pyscf.pbc.tools.pbc import super_cell
supcell = super_cell(cell, nk)
rks = pbcscf.RHF(supcell)
erks = rks.kernel()
rhf = pbcscf.RHF(supcell)
rhf.__dict__.update(rks.__dict__)
mycc = pbcc.RCCSD(rhf)
eris = mycc.ao2mo()
ercc, t1, t2 = mycc.kernel(eris=eris)
self.assertAlmostEqual(ercc / np.prod(nk), -0.15530756381467772, 6)
self.assertAlmostEqual(ercc / np.prod(nk), ekcc, 6)
ercc_t = mycc.ccsd_t(eris=eris)
self.assertAlmostEqual(ercc_t / np.prod(nk), -0.0011112735513837887, 6)
self.assertAlmostEqual(ercc_t / np.prod(nk), ekcc_t, 6)
def setUpClass(cls):
cls.cell = gto.Cell()
cls.cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.685068664391 1.685068664391 1.685068664391
'''
cls.cell.basis = 'gth-szv'
cls.cell.pseudo = 'gth-pade'
cls.cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cls.cell.unit = 'B'
cls.cell.build()
cls.cell.verbose = 0
cls.cell.incore_anyway = True
cls.cell.max_memory = 20e3
cls.mf = scf.KRHF(cls.cell, kpts=cls.cell.make_kpts([2, 1, 1]))
cls.mf.chkfile = 'test_kgf_proper_rhf_chk.dat'
if os.path.exists(cls.mf.chkfile):
cls.mf.update()
else:
cls.mf.kernel()
cls.ccsd = cc.KRCCSD(cls.mf, frozen=(cls.cell.nelectron - 4) // 2)
cls.ccsd.kernel()
# TODO: lambda iterations
cls.ccsd.l1 = cls.ccsd.t1
cls.ccsd.l2 = cls.ccsd.t2
cls.eip, cls.ip_vecs = cls.ccsd.ipccsd(nroots=2)
cls.eea, cls.ea_vecs = cls.ccsd.eaccsd(nroots=2)
cls.energies = numpy.linspace(0, 1.3, 50)
cls.eta = 0.04
cls.title = "diamond"
cls.options = ("iter", "td")
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.build()
np.random.seed(2)
# Running HF and CCSD with 1x1x2 Monkhorst-Pack k-point mesh
kmf = pbcscf.KRHF(cell, kpts=cell.make_kpts([1, 1, 3]), exxdiv=None)
nmo = cell.nao_nr()
kmf.mo_occ = np.zeros((3, nmo))
kmf.mo_occ[:, :2] = 2
kmf.mo_energy = np.arange(nmo) + np.random.random((3, nmo)) * .3
kmf.mo_energy[kmf.mo_occ == 0] += 2
kmf.mo_coeff = (np.random.random((3, nmo, nmo)) + np.random.random(
(3, nmo, nmo)) * 1j - .5 - .5j)
mycc = pbcc.KRCCSD(kmf)
t1, t2 = rand_t1_t2(kmf, 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),
(-2.615041322934018 - 0.19907655222705176j), 9)
hc = eom.matvec(vector, 1, imds)
self.assertAlmostEqual(lib.finger(hc),
(-1.9105694363906784 + 0.4623840337230889j), 9)
hc = eom.matvec(vector, 2, imds)
self.assertAlmostEqual(lib.finger(hc),
(-3.5191624937262938 - 0.09803982911194647j), 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),
(-2.6242967982318532 - 0.19622574939883755j), 9)
hc = eom.matvec(vector, 1, imds)
self.assertAlmostEqual(lib.finger(hc),
(-1.9052161075024587 + 0.4635723967077203j), 9)
hc = eom.matvec(vector, 2, imds)
self.assertAlmostEqual(lib.finger(hc),
(-3.5273812229833275 - 0.10165584293391894j), 9)
mycc.max_memory = 4000
eris = mycc.ao2mo()
imds = eom.make_imds(eris)
hc = eom.matvec(vector, 0, imds)
self.assertAlmostEqual(lib.finger(hc),
(-2.6242967982318532 - 0.19622574939883755j), 9)
hc = eom.matvec(vector, 1, imds)
self.assertAlmostEqual(lib.finger(hc),
(-1.9052161075024587 + 0.4635723967077203j), 9)
hc = eom.matvec(vector, 2, imds)
self.assertAlmostEqual(lib.finger(hc),
(-3.5273812229833275 - 0.10165584293391894j), 9)
def run_krccsd(mf):
cc = pbccc.KRCCSD(mf)
cc.verbose = 7
cc.ccsd()
return cc
self.assertAlmostEqual(e[0][2], 5.060562771978923, 6)
self.assertAlmostEqual(e[0][3], 5.077249823137741, 6)
e = myscc.ipccsd(nroots=4, koopmans=False, kptlist=(0, ))[0]
self.assertAlmostEqual(e[0][0], -4.261818242746091, 6)
self.assertAlmostEqual(e[0][1], -4.235233956876479, 6)
self.assertAlmostEqual(e[0][2], -3.477663568390151, 6)
self.assertAlmostEqual(e[0][3], -3.459133332687474, 6)
if __name__ == '__main__':
print("Full kpoint_rhf test")
#unittest.main()
if 1:
kmf = make_rand_kmf()
rand_cc = pbcc.KRCCSD(kmf)
rand_cc.direct = True
rand_cc._scf.with_df = pbc_df.GDF(kmf.cell, kmf.kpts)
eris3 = pbcc.kccsd_rhf._ERIS(rand_cc,
rand_kmf.mo_coeff,
method='outcore')
print(
lib.fp(eris3.oooo) - (0.13807643618081983 + 0.02706881005926997j))
print(
lib.fp(eris3.ooov) - (0.11503403213521873 - 0.04088028212967049j))
print(
lib.fp(eris3.oovv) - (-0.23166000424452704 + 0.01922808953198968j))
print(lib.fp(eris3.ovov) - (-0.4333329222923895 - 0.2542273009739961j))
print(
lib.fp(eris3.voov) - (-0.3851423191571177 + 0.26086853075652333j))
print(
def test_eomea_l_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.build()
np.random.seed(2)
# Running HF and CCSD with 1x1x2 Monkhorst-Pack k-point mesh
kmf = pbcscf.KRHF(cell, kpts=cell.make_kpts([1, 1, 3]), exxdiv=None)
nmo = cell.nao_nr()
kmf.mo_occ = np.zeros((3, nmo))
kmf.mo_occ[:, :2] = 2
kmf.mo_energy = np.arange(nmo) + np.random.random((3, nmo)) * .3
kmf.mo_energy[kmf.mo_occ == 0] += 2
kmf.mo_coeff = (np.random.random((3, nmo, nmo)) + np.random.random(
(3, nmo, nmo)) * 1j - .5 - .5j)
mycc = pbcc.KRCCSD(kmf)
t1, t2 = rand_t1_t2(kmf, 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.l_matvec(vector, 0, imds)
self.assertAlmostEqual(lib.finger(hc),
(-0.9490117387531858 - 1.726564412656459j), 9)
hc = eom.l_matvec(vector, 1, imds)
self.assertAlmostEqual(lib.finger(hc),
(-0.4497554439273588 - 5.620765390422395j), 9)
hc = eom.l_matvec(vector, 2, imds)
self.assertAlmostEqual(lib.finger(hc),
(-1.9057184472068758 + 2.7776122802218817j), 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.l_matvec(vector, 0, imds)
self.assertAlmostEqual(lib.finger(hc),
(-0.9525095721066594 - 1.722602584395692j), 9)
hc = eom.l_matvec(vector, 1, imds)
self.assertAlmostEqual(lib.finger(hc),
(-0.4402079681364959 - 5.610500177034039j), 9)
hc = eom.l_matvec(vector, 2, imds)
self.assertAlmostEqual(lib.finger(hc),
(-1.9053243731138183 + 2.785112360342188j), 9)
mycc.max_memory = 4000
eris = mycc.ao2mo()
imds = eom.make_imds(eris)
hc = eom.l_matvec(vector, 0, imds)
self.assertAlmostEqual(lib.finger(hc),
(-0.9525095721066594 - 1.722602584395692j), 9)
hc = eom.l_matvec(vector, 1, imds)
self.assertAlmostEqual(lib.finger(hc),
(-0.4402079681364959 - 5.610500177034039j), 9)
hc = eom.l_matvec(vector, 2, imds)
self.assertAlmostEqual(lib.finger(hc),
(-1.9053243731138183 + 2.785112360342188j), 9)
mesh=[24,]*3,
atom='''C 0 0 0
C 1.68506866 1.68506866 1.68506866''',
basis='gth-szv',
pseudo='gth-pade',
verbose=4
)
# First we perform our mean-field calculation with a [1,1,2] grid
kpts = cell.make_kpts(nmp)
kpts -= kpts[0]
kmf = pbchf.KRHF(cell, kpts, exxdiv=None)#, conv_tol=1e-10)
kpoint_energy = kmf.kernel()
# Perform our ground state ccsd calculation
mykcc = pbccc.KRCCSD(kmf)
eris = mykcc.ao2mo()
kccsd_energy = mykcc.ccsd(eris=eris)[0]
ekcc = mykcc.ecc
# To run an EOM-CCSD(T)*a calculation, you need to use the EOMIP_Ta/
# /EOMEA_Ta classes that will add in the contribution of T3[2] to
# T1/T2 as well as any other relevant EOM-CCSD intermediates.
myeom = EOMIP_Ta(mykcc)
# We then call the ip-ccsd* function that will find both the right
# and left eigenvectors of EOM-CCSD (with perturbed intermediates)
# and run EOM-CCSD*
myeom.ipccsd_star(nroots=2, kptlist=[0], eris=eris)
# If we need to run both an IP and EA calculation, the t3[2] intermediates
# would need to be created two times. Because creating the t3[2] intermediates
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.mesh = [15, 15, 15]
cell.build()
kpts = cell.make_kpts([1, 1, 3])
mf = scf.KRHF(cell, kpts, exxdiv=None)
if rank == 0: #SCF only needs to run on one process
mf.kernel()
refcc = cc.KRCCSD(mf)
refcc.kernel()
comm.barrier()
mf.mo_coeff = comm.bcast(mf.mo_coeff, root=0)
mf.mo_occ = comm.bcast(mf.mo_occ, root=0)
mycc = kccsd_rhf.KRCCSD(mf)
mycc.kernel()
mycc.ipccsd(nroots=2, kptlist=[0], koopmans=True)
if rank == 0:
refcc.ipccsd(nroots=2, kptlist=[0], koopmans=True)
comm.barrier()
mycc.eaccsd(nroots=2, kptlist=[0], koopmans=True)
if rank == 0:
print "trace gf ", bal #Run new kpts = cell.make_kpts(nmp) kpts -= kpts[0] #kpts = cell.make_kpts([1,1,1]) kmf = scf.KRHF(cell, kpts, exxdiv=None) kmf.kpts = kpts kmf.diis = None kmf.conv_tol_grad = 1e-8 kmf.conv_tol = 1e-8 ehf = kmf.kernel() kmf.analyze() mycc = cc.KRCCSD(kmf) mycc.frozen = [[0, 1, 2, 5, 6, 7], [0, 2, 3, 4, 5, 7]] mycc.ip_partition = None mycc.ea_partition = None mycc.conv_tol_normt = 1e-10 mycc.conv_tol = 1e-10 mycc.kernel() #p=[4,5,6,7] #q=[4,5,6,7] p = [1] q = [1] #p = range(mycc.nocc) #mos = mycc.nmo #q = range(mos-mycc.nocc) gfunccc = kpts_gf.OneParticleGF(mycc) kpts_gf_ea = gfunccc.kernel(kpts, p, q, omegas)
def setUpClass(cls):
k_grid = [2, 1, 1]
# Unit cell
cls.cell = gto.Cell()
cls.cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.685068664391 1.685068664391 1.685068664391
'''
cls.cell.basis = 'gth-szv'
cls.cell.pseudo = 'gth-pade'
cls.cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000
'''
cls.cell.unit = 'B'
cls.cell.verbose = 7
cls.cell.mesh = [24] * 3
cls.cell.build()
# MF
cls.mf = scf.KRHF(cls.cell, kpts=cls.cell.make_kpts(k_grid), exxdiv=None)
cls.mf.chkfile = 'test_kgf_proper_rhf_chk.dat'
if os.path.exists(cls.mf.chkfile):
cls.mf.update()
else:
cls.mf.kernel()
# Supercell
cls.cell2 = super_cell(cls.cell, k_grid)
cls.mf2 = scf.KRHF(cls.cell2, exxdiv=None)
cls.order = numpy.argsort(numpy.hstack(cls.mf.mo_energy))
c1 = cls.mf.mo_coeff[0]
c2 = cls.mf.mo_coeff[1]
c1, c2 = numpy.concatenate((c1, c1), axis=0) / 2.**.5, numpy.concatenate((c2, -c2), axis=0) / 2.**.5
cls.mf2.mo_coeff = [numpy.concatenate((c1, c2), axis=1)[:, cls.order]]
cls.mf2.mo_energy = [numpy.concatenate(cls.mf.mo_energy)[cls.order]]
cls.mf2.mo_occ = [numpy.concatenate(cls.mf.mo_occ)[cls.order]]
cls.mf2.make_rdm1()
# CCSD
cls.ccsd = cc.KRCCSD(cls.mf)
cls.ccsd.conv_tol_normt = 1e-8
cls.ccsd.kernel()
cls.ccsd2 = cc.KRCCSD(cls.mf2)
cls.ccsd2.conv_tol_normt = 1e-8
cls.ccsd2.kernel()
# TODO: lambda iterations
cls.ccsd.l1 = cls.ccsd.t1
cls.ccsd.l2 = cls.ccsd.t2
# cls.ccsd.ipccsd(nroots=2)
# cls.ccsd.eaccsd(nroots=2)
# cls.ip_samples = [-0.71, -1]
cls.ip_samples = [-0.71]
cls.ea_samples = [1.13, 0.3]
cls.eta = 0.01
# =====
cls.nocc, cls.nvirt = cls.ccsd.t1[0].shape
cls.nmo = cls.nocc + cls.nvirt
cls.o1 = cls.order[:2*cls.nocc] < cls.nmo
cls.o2 = cls.order[:2*cls.nocc] >= cls.nmo
cls.v1 = cls.order[2*cls.nocc:] < cls.nmo
cls.v2 = cls.order[2*cls.nocc:] >= cls.nmo
cls.a1 = cls.order < cls.nmo
cls.a2 = cls.order >= cls.nmo
# =====
cls.ccsd2.l1 = cls.ccsd2.t1
cls.ccsd2.l2 = cls.ccsd2.t2