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 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)
mycc = pbcc.KGCCSD(kmf, frozen=2)
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 = -0.0006758542603695721
self.assertAlmostEqual(energy_t, energy_t_bench, 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=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_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_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_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_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_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)
import pyscf.pbc.tools.make_test_cell as make_test_cell
from pyscf.pbc import gto, scf, ci
from pyscf.pbc.ci import KCIS
import unittest
cell = make_test_cell.test_cell_n3(mesh=[29] * 3)
cell.build()
def tearDownModule():
global cell
del cell
class KnownValues(unittest.TestCase):
def test_n3_cis_high_cost(self):
kmf_n3_none = scf.KRHF(cell,
kpts=cell.make_kpts([2, 1, 1]),
exxdiv=None)
kmf_n3_none.kernel()
ekrhf = kmf_n3_none.e_tot
self.assertAlmostEqual(ekrhf, -8.651923514149, 6)
# KCIS
myci = ci.KCIS(kmf_n3_none)
eci, v = myci.kernel(nroots=2, kptlist=[0])
self.assertAlmostEqual(eci[0][0], 0.223920101177, 5)
self.assertAlmostEqual(eci[0][1], 0.223920101177, 5)
eci, v = myci.kernel(nroots=2, kptlist=[1])
#FIXME: value changed around commit de99aaad3 or earliear
# self.assertAlmostEqual(eci[0][0], 0.291182202333, 5)
from pyscf.pbc import cc as pbcc
from pyscf.pbc import scf as pbcscf
from pyscf.pbc.cc.eom_kccsd_rhf import EOMIP, EOMEA
from pyscf.pbc.cc.eom_kccsd_rhf import EOMIP_Ta, EOMEA_Ta
from pyscf.pbc.lib import kpts_helper
from pyscf.cc import eom_uccsd
from pyscf.pbc.cc import kintermediates, kintermediates_rhf
from pyscf import lib
import unittest
cell_n3d = make_test_cell.test_cell_n3_diffuse()
kmf = pbcscf.KRHF(cell_n3d, cell_n3d.make_kpts((1,1,2), with_gamma_point=True), exxdiv=None)
kmf.conv_tol = 1e-10
kmf.scf()
cell_n3 = make_test_cell.test_cell_n3()
cell_n3.mesh = [29] * 3
cell_n3.build()
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()
# Helper functions
def kconserve_pmatrix(nkpts, kconserv):
Ps = numpy.zeros((nkpts, nkpts, nkpts, nkpts))
for ki in range(nkpts):
for kj in range(nkpts):
for ka in range(nkpts):
# Chemist's notation for momentum conserving t2(ki,kj,ka,kb)
kb = kconserv[ki, ka, kj]
def setUpModule():
global cell
cell = make_test_cell.test_cell_n3(mesh=[29] * 3)
cell.build()
from pyscf.pbc.cc.eom_kccsd_rhf import EOMIP_Ta, EOMEA_Ta
from pyscf.pbc.lib import kpts_helper
from pyscf.cc import eom_uccsd
from pyscf.pbc.cc import kintermediates, kintermediates_rhf
from pyscf import lib
import unittest
cell_n3d = make_test_cell.test_cell_n3_diffuse()
kmf = pbcscf.KRHF(cell_n3d,
cell_n3d.make_kpts((1, 1, 2), with_gamma_point=True),
exxdiv=None)
kmf.conv_tol = 1e-10
kmf.scf()
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()
# Helper functions
def kconserve_pmatrix(nkpts, kconserv):
Ps = numpy.zeros((nkpts, nkpts, nkpts, nkpts))
for ki in range(nkpts):
for kj in range(nkpts):
for ka in range(nkpts):
# Chemist's notation for momentum conserving t2(ki,kj,ka,kb)
