def test_dmd_high_cost(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.GHF(supcell, exxdiv=None)
ehf = gmf.kernel()
gcc = cc.GCCSD(gmf)
gcc.conv_tol = 1e-12
gcc.conv_tol_normt = 1e-10
gcc.max_cycle = 250
ecc, t1, t2 = gcc.kernel()
print('GHF energy (supercell) %.7f \n' % (float(ehf) / 2.))
print('GCCSD correlation energy (supercell) %.7f \n' %
(float(ecc) / 2.))
eom = eom_gccsd.EOMIP(gcc)
e1, v = eom.ipccsd(nroots=2)
eom = eom_gccsd.EOMEA(gcc)
e2, v = eom.eaccsd(nroots=2, koopmans=True)
# Running HF and CCSD with 1x1x2 Monkhorst-Pack k-point mesh
kmf = scf.KGHF(cell, kpts=cell.make_kpts(nmp), exxdiv=None)
ehf2 = kmf.kernel()
mycc = cc.KGCCSD(kmf)
mycc.conv_tol = 1e-12
mycc.conv_tol_normt = 1e-10
mycc.max_cycle = 250
ecc2, t1, t2 = mycc.kernel()
print('GHF energy %.7f \n' % (float(ehf2)))
print('GCCSD 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])
assert (ehf / 2 - ehf2 < 1e-10)
assert (ecc / 2 - ecc2 < 1e-10)
assert (e1[0] - (e1_obt[0][0]) < 1e-7)
assert (e2[0] - (e2_obt[0][0]) < 1e-7)
def test_eaccsd(self):
e, v = mycc.eaccsd(nroots=1)
self.assertAlmostEqual(e, 0.19050592141957523, 6)
myeom = eom_gccsd.EOMEA(mycc)
e, v = myeom.eaccsd(nroots=3)
self.assertAlmostEqual(e[0], 0.19050592141957523, 6)
self.assertAlmostEqual(e[1], 0.19050592141957523, 6)
self.assertAlmostEqual(e[2], 0.28345228596676159, 6)
def eaccsd(self,
nroots=1,
left=False,
koopmans=False,
guess=None,
partition=None,
eris=None):
from pyscf.cc import eom_gccsd
return eom_gccsd.EOMEA(self).kernel(nroots, left, koopmans, guess,
partition, eris)
def setUpClass(cls):
"""
Oxygen atom test vs ORCA-MRCC data.
ORCA version 3.0.3
Input example:
! cc-pvdz UHF TightSCF
%mrcc
method "CCSDT"
ETol 10
end
%pal nprocs 4
end
* xyzfile 0 1 initial.xyz
ORCA reference energies:
HF -74.6652538779
CCS -74.841686696943
CCSD -74.819248718982
CCSDT -74.829163218204
"""
cls.mol = gto.Mole()
cls.mol.verbose = 0
cls.mol.atom = "O 0 0 0"
cls.mol.basis = 'cc-pvdz'
cls.mol.build()
cls.mf = scf.RHF(cls.mol)
cls.mf.conv_tol = 1e-11
cls.mf.kernel()
testing.assert_allclose(cls.mf.e_tot, -74.6652538779, atol=1e-4)
cls.mf = scf.addons.convert_to_ghf(cls.mf)
cls.ccsd = gccsd.GCCSD(cls.mf, frozen=2)
cls.ccsd.kernel()
cls.ccsd.conv_tol_normt = 1e-8
cls.ccsd.solve_lambda()
cls.nroots = 2
cls.eomip = eom_gccsd.EOMIP(cls.ccsd)
cls.eomip.conv_tol = 1e-12
cls.eomip.kernel(nroots=cls.nroots, koopmans=True)
cls.eomea = eom_gccsd.EOMEA(cls.ccsd)
cls.eomea.conv_tol = 1e-12
cls.eomea.kernel(nroots=cls.nroots, koopmans=True)
def test_eaccsd(self):
e, v = mycc.eaccsd(nroots=1)
self.assertAlmostEqual(e, 0.19050592141957523, 6)
myeom = eom_gccsd.EOMEA(mycc)
e, v = myeom.eaccsd(nroots=3)
self.assertAlmostEqual(e[0], 0.19050592141957523, 6)
self.assertAlmostEqual(e[1], 0.19050592141957523, 6)
self.assertAlmostEqual(e[2], 0.28345228596676159, 6)
e, lv = myeom.eaccsd(nroots=3, left=True)
self.assertAlmostEqual(e[0], 0.1905059282334537, 6)
self.assertAlmostEqual(e[1], 0.1905059282334538, 6)
self.assertAlmostEqual(e[2], 0.2834522921515028, 6)
e = myeom.eaccsd_star_contract(e, v, lv)
self.assertAlmostEqual(e[0], 0.1894169322207168, 6)
self.assertAlmostEqual(e[1], 0.1894169322207168, 6)
self.assertAlmostEqual(e[2], 0.2820757599337823, 6)
def test_ea_matvec(self):
numpy.random.seed(12)
r1 = numpy.random.random((nvir)) - .9 + numpy.random.random(
(nvir)) * .2j
r2 = (numpy.random.random(
(nocc, nvir, nvir)) - .9 + numpy.random.random(
(nocc, nvir, nvir)) * .2j)
myeom = eom_gccsd.EOMEA(mycc1)
vec = myeom.amplitudes_to_vector(r1, r2)
r1, r2 = myeom.vector_to_amplitudes(vec)
self.assertAlmostEqual(lib.finger(r1),
0.92358852093801858 + 0.12450821337841513j, 12)
self.assertAlmostEqual(lib.finger(r2),
12.871866219332823 + 2.72978281362834j, 12)
imds = myeom.make_imds(eris1)
vec1 = myeom.matvec(vec, imds)
self.assertAlmostEqual(lib.finger(vec1),
9955.7506642715725 + 1625.6301340218238j, 9)
self.assertAlmostEqual(lib.finger(myeom.get_diag()),
-23.784806916968591 - 975.86985392855195j, 9)
def test_h2o_star(self):
mol_h2o = gto.Mole()
mol_h2o.atom = [
[8, [0.000000000000000, -0.000000000000000, -0.124143731294022]],
[1, [0.000000000000000, -1.430522735894536, 0.985125550040314]],
[1, [0.000000000000000, 1.430522735894536, 0.985125550040314]]
]
mol_h2o.unit = 'B'
mol_h2o.basis = {
'H': [[0, [5.4471780, 0.156285], [0.8245472, 0.904691]],
[0, [0.1831916, 1.0]]],
'O':
'3-21G'
}
mol_h2o.verbose = 9
mol_h2o.output = '/dev/null'
mol_h2o.build()
mf_h2o = scf.RHF(mol_h2o)
mf_h2o.conv_tol_grad = 1e-12
mf_h2o.conv_tol = 1e-12
mf_h2o.kernel()
mycc_h2o = cc.GCCSD(mf_h2o).run()
mycc_h2o.conv_tol_normt = 1e-12
mycc_h2o.conv_tol = 1e-12
mycc_h2o.kernel()
myeom = eom_gccsd.EOMIP(mycc_h2o)
e = myeom.ipccsd_star(nroots=3)
self.assertAlmostEqual(e[0], 0.410661965883, 6)
myeom = eom_gccsd.EOMIP_Ta(mycc_h2o)
e = myeom.ipccsd_star(nroots=3)
self.assertAlmostEqual(e[0], 0.411695647736, 6)
myeom = eom_gccsd.EOMEA(mycc_h2o)
e = myeom.eaccsd_star(nroots=3)
self.assertAlmostEqual(e[0], 0.250589854185, 6)
myeom = eom_gccsd.EOMEA_Ta(mycc_h2o)
e = myeom.eaccsd_star(nroots=3)
self.assertAlmostEqual(e[0], 0.250720295150, 6)
def setUpClass(cls):
cls.mol = gto.Mole()
cls.mol.verbose = 0
cls.mol.atom = "H 0 0 0; H 0.74 0 0"
cls.mol.basis = 'ccpvdz'
cls.mol.build()
cls.mf = scf.GHF(cls.mol)
cls.mf.kernel()
cls.ccsd = gccsd.GCCSD(cls.mf)
cls.ccsd.kernel()
cls.ccsd.conv_tol_normt = 1e-8
cls.ccsd.solve_lambda()
cls.nroots = 2
cls.eomip = eom_gccsd.EOMIP(cls.ccsd)
cls.eomip.conv_tol = 1e-12
cls.eomip.kernel(nroots=cls.nroots)
cls.eomea = eom_gccsd.EOMEA(cls.ccsd)
cls.eomea.conv_tol = 1e-12
cls.eomea.kernel(nroots=cls.nroots)
def setUpClass(cls):
"""
H20 molecule test vs ORCA-MRCC data.
ORCA reference energies:
HF -75.97354725
CCS --
CCSD -76.185805898396
CCSDT -76.189327633478
"""
cls.mol = gto.Mole()
cls.mol.verbose = 0
cls.mol.atom = "O 0 0 0; H 0.758602 0.000000 0.504284; H 0.758602 0.000000 -0.504284"
cls.mol.unit = "angstrom"
cls.mol.basis = 'cc-pvdz'
cls.mol.build()
cls.mf = scf.GHF(cls.mol)
cls.mf.conv_tol = 1e-11
cls.mf.kernel()
testing.assert_allclose(cls.mf.e_tot, -75.97354725, atol=1e-4)
cls.ccsd = gccsd.GCCSD(cls.mf, frozen=2)
cls.ccsd.kernel()
cls.ccsd.conv_tol_normt = 1e-8
cls.ccsd.solve_lambda()
cls.nroots = 4
cls.eomip = eom_gccsd.EOMIP(cls.ccsd)
cls.eomip.conv_tol = 1e-12
cls.eomip.kernel(nroots=cls.nroots)
cls.eomea = eom_gccsd.EOMEA(cls.ccsd)
cls.eomea.conv_tol = 1e-12
cls.eomea.kernel(nroots=cls.nroots)
def eomea_method(self):
from pyscf.cc import eom_gccsd
return eom_gccsd.EOMEA(self)
