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=0)
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, -0.0021709465899365336, 6)
self.assertAlmostEqual(ekrcc_t, ekgcc_t, 6)
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=0)
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, -0.0021709465899365336, 6)
self.assertAlmostEqual(ekrcc_t, ekgcc_t, 6)
def test_111_n3(self):
n = 11
cell = make_test_cell.test_cell_n3([n] * 3)
nk = (1, 1, 1)
hf_111 = -7.4117951240232118
cc_111 = -0.19468901057053406
escf, ecc = run_kcell(cell, n, nk)
self.assertAlmostEqual(escf, hf_111, 9)
self.assertAlmostEqual(ecc, cc_111, 6)
def test_111_n3(self):
n = 11
cell = make_test_cell.test_cell_n3([n]*3)
nk = (1, 1, 1)
hf_111 = -7.4117951240232118
cc_111 = -0.19468901057053406
escf, ecc = run_kcell(cell,n,nk)
self.assertAlmostEqual(escf,hf_111,9)
self.assertAlmostEqual(ecc, cc_111,6)
def test_111_n3(self):
ngs = 5
cell = make_test_cell.test_cell_n3(ngs)
# print "cell gs =", cell.gs
nk = (1, 1, 1)
hf_111 = -7.4117951240232118
cc_111 = -0.19468901057053406
escf, ecc = run_kcell(cell, ngs, nk)
self.assertAlmostEqual(escf, hf_111, 9)
self.assertAlmostEqual(ecc, cc_111, 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, exxdiv=None)
ehf = kmf.kernel()
mycc = pyscf.pbc.cc.KRCCSD(kmf)
ecc, t1, t2 = mycc.kernel()
energy_t = kccsd_t_rhf.kernel(mycc)
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, exxdiv=None)
ehf = kmf.kernel()
mycc = pbcc.KGCCSD(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.kernel(mycc, eris=eris)
energy_t_bench = -0.00191440345386
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, exxdiv=None)
ehf = kmf.kernel()
mycc = pbcc.KGCCSD(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.kernel(mycc, eris=eris)
energy_t_bench = -0.00191440345386
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.'''
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_frozen(self):
'''Tests ccsd and ccsd_t for non-Hartree-Fock references with frozen orbitals.'''
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_frozen_n3(self):
mesh = 5
cell = make_test_cell.test_cell_n3([mesh]*3)
nk = (1, 1, 2)
ehf_bench = -8.348616843863795
ecc_bench = -0.037920339437169
abs_kpts = cell.make_kpts(nk, with_gamma_point=True)
# RHF calculation
kmf = pbcscf.KRHF(cell, abs_kpts, exxdiv=None)
kmf.conv_tol = 1e-9
ehf = kmf.scf()
# KRCCSD calculation, equivalent to running supercell
# calculation with frozen=[0,1,2] (if done with larger mesh)
cc = pbcc.kccsd_rhf.RCCSD(kmf, frozen=[[0],[0,1]])
cc.diis_start_cycle = 1
ecc, t1, t2 = cc.kernel()
self.assertAlmostEqual(ehf, ehf_bench, 9)
self.assertAlmostEqual(ecc, ecc_bench, 7)
def test_frozen_n3_high_cost(self):
mesh = 5
cell = make_test_cell.test_cell_n3([mesh]*3)
nk = (1, 1, 3)
ehf_bench = -9.15349763559837
ecc_bench = -0.06713556649654
abs_kpts = cell.make_kpts(nk, with_gamma_point=True)
# RHF calculation
kmf = pbcscf.KRHF(cell, abs_kpts, exxdiv=None)
kmf.conv_tol = 1e-9
ehf = kmf.scf()
# KGCCSD calculation, equivalent to running supercell
# calculation with frozen=[0,1,2] (if done with larger mesh)
cc = pbcc.kccsd.CCSD(kmf, frozen=[[0,1],[],[0]])
cc.diis_start_cycle = 1
ecc, t1, t2 = cc.kernel()
self.assertAlmostEqual(ehf, ehf_bench, 9)
self.assertAlmostEqual(ecc, ecc_bench, 7)
def test_frozen_n3(self):
mesh = 5
cell = make_test_cell.test_cell_n3([mesh] * 3)
nk = (1, 1, 2)
ehf_bench = -8.348616843863795
ecc_bench = -0.037920339437169
abs_kpts = cell.make_kpts(nk, with_gamma_point=True)
# RHF calculation
kmf = pbcscf.KRHF(cell, abs_kpts, exxdiv=None)
kmf.conv_tol = 1e-9
ehf = kmf.scf()
# KRCCSD calculation, equivalent to running supercell
# calculation with frozen=[0,1,2] (if done with larger mesh)
cc = pyscf.pbc.cc.kccsd_rhf.RCCSD(kmf, frozen=[[0], [0, 1]])
cc.diis_start_cycle = 1
ecc, t1, t2 = cc.kernel()
self.assertAlmostEqual(ehf, ehf_bench, 9)
self.assertAlmostEqual(ecc, ecc_bench, 9)
def test_frozen_n3_high_cost(self):
mesh = 5
cell = make_test_cell.test_cell_n3([mesh] * 3)
nk = (1, 1, 3)
ehf_bench = -9.15349763559837
ecc_bench = -0.06713556649654
abs_kpts = cell.make_kpts(nk, with_gamma_point=True)
# RHF calculation
kmf = pbcscf.KRHF(cell, abs_kpts, exxdiv=None)
kmf.conv_tol = 1e-9
ehf = kmf.scf()
# KGCCSD calculation, equivalent to running supercell
# calculation with frozen=[0,1,2] (if done with larger mesh)
cc = pbcc.kccsd.CCSD(kmf, frozen=[[0, 1], [], [0]])
cc.diis_start_cycle = 1
ecc, t1, t2 = cc.kernel()
self.assertAlmostEqual(ehf, ehf_bench, 9)
self.assertAlmostEqual(ecc, ecc_bench, 7)
def test_ccsd_t_non_hf(self):
'''Tests ccsd and ccsd_t for non-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 = 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_non_hf(self):
'''Tests ccsd and ccsd_t for non-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 = 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.'''
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_frozen(self):
'''Tests ccsd and ccsd_t for Hartree-Fock references with frozen orbitals.'''
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)
