def setUpModule():
global cell_n3d, kmf, rand_kmf, rand_kmf1, rand_kmf2
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()
rand_kmf = make_rand_kmf()
rand_kmf1 = make_rand_kmf(nkpts=1)
rand_kmf2 = make_rand_kmf(nkpts=2)
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_n3_diffuse_star(self):
'''Tests EOM-CCSD* method.'''
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.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_star(nroots=6, koopmans=True)
eom = eom_gccsd.EOMEA(gcc)
e2, v = eom.eaccsd_star(nroots=9, koopmans=True)
'''
ehf2 = kmf.e_tot
self.assertAlmostEqual(ehf2, -6.1870676561725695, 6)
ecc2 = mycc.e_corr
self.assertAlmostEqual(ecc2, -0.0676483716898783, 6)
eom = EOMIP(mycc)
e1_obt = eom.ipccsd_star(nroots=3,
koopmans=True,
kptlist=[0],
eris=eris)
self.assertAlmostEqual(e1_obt[0][0], -1.1452481194582802, 6)
self.assertAlmostEqual(e1_obt[0][1], -1.1452481194456137, 6)
self.assertAlmostEqual(e1_obt[0][2], -1.1174912094746994, 6)
eom = EOMEA(mycc)
e1_obt = eom.eaccsd_star(nroots=2,
koopmans=True,
kptlist=[0, 1],
eris=eris)
self.assertAlmostEqual(e1_obt[0][0], 1.260627794895514, 6)
self.assertAlmostEqual(e1_obt[0][1], 1.260627794895514, 6)
self.assertAlmostEqual(e1_obt[1][0], 1.2222607619733454, 6)
self.assertAlmostEqual(e1_obt[1][1], 1.2222607619733026, 6)
def test_211_n3(self):
cell = make_test_cell.test_cell_n3_diffuse()
nk = (2, 1, 1)
abs_kpts = cell.make_kpts(nk, wrap_around=True)
# GHF calculation
kmf = pbcscf.KGHF(cell, abs_kpts, exxdiv=None)
kmf.conv_tol = 1e-14
escf = kmf.scf()
self.assertAlmostEqual(escf, -6.1870676561726574, 9)
# GCCSD calculation
cc = pbcc.kccsd.CCSD(kmf)
cc.conv_tol = 1e-8
ecc, t1, t2 = cc.kernel()
self.assertAlmostEqual(ecc, -0.067648363303697334, 6)
def setUpModule():
global cell, kmf, mycc, eris
cell = make_test_cell.test_cell_n3_diffuse()
kmf = scf.KRHF(cell,
kpts=cell.make_kpts([1, 1, 2], with_gamma_point=True),
exxdiv=None)
kmf.conv_tol = 1e-10
kmf.conv_tol_grad = 1e-6
kmf.scf()
mycc = cc.KGCCSD(kmf)
mycc.conv_tol = 1e-7
mycc.conv_tol_normt = 1e-7
mycc.run()
eris = mycc.ao2mo()
eris.mo_energy = [
eris.fock[ikpt].diagonal().real for ikpt in range(mycc.nkpts)
]
def test_n3_diffuse(self):
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.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=6)
eom = eom_gccsd.EOMEA(gcc)
e2, v = eom.eaccsd(nroots=6, left=True, koopmans=True)
'''
# Running HF and CCSD with 1x1x2 Monkhorst-Pack k-point mesh
ehf2 = kmf.e_tot
self.assertAlmostEqual(ehf2, -6.1870676561725695, 6)
ecc2 = mycc.e_corr
self.assertAlmostEqual(ecc2, -0.0676483716898783, 6)
eom = EOMIP(mycc)
imds = eom.make_imds(eris=eris)
# Basic ipccsd
e1_obt, v = eom.ipccsd(nroots=3, left=True, kptlist=[0], imds=imds)
self.assertAlmostEqual(e1_obt[0][0], -1.14894700482871, 6)
self.assertAlmostEqual(e1_obt[0][1], -1.148947004822481, 6)
self.assertAlmostEqual(e1_obt[0][2], -1.108819439453179, 6)
# Ensure left is working
e1_obt, v = eom.ipccsd(nroots=3, kptlist=[0], imds=imds)
self.assertAlmostEqual(e1_obt[0][0], -1.1489469962099519, 6)
self.assertAlmostEqual(e1_obt[0][1], -1.1489469961858796, 6)
self.assertAlmostEqual(e1_obt[0][2], -1.1088194518036925, 6)
# Ensure kptlist behaves correctly
e1_obt, v = eom.ipccsd(nroots=3, koopmans=True, kptlist=[1], imds=imds)
self.assertAlmostEqual(e1_obt[0][0], -0.9074337292436309, 6)
self.assertAlmostEqual(e1_obt[0][1], -0.9074337292161299, 6)
self.assertAlmostEqual(e1_obt[0][2], -0.9074331788469051, 6)
eom = EOMEA(mycc)
imds = eom.make_imds(eris=eris)
# Basic eaccsd
e2_obt, v = eom.eaccsd(nroots=3, kptlist=[0], imds=imds)
self.assertAlmostEqual(e2_obt[0][0], 1.2669788613362731, 6)
self.assertAlmostEqual(e2_obt[0][1], 1.2669788614703625, 6)
self.assertAlmostEqual(e2_obt[0][2], 1.278883205515518, 6)
# Ensure left is working
e2_obt, v = eom.eaccsd(nroots=3, left=True, kptlist=[0], imds=imds)
self.assertAlmostEqual(e2_obt[0][0], 1.266978976813125, 6)
self.assertAlmostEqual(e2_obt[0][1], 1.266978976822988, 6)
self.assertAlmostEqual(e2_obt[0][2], 1.278883205348326, 6)
# Ensure kptlist behaves correctly
e2_obt, v = eom.eaccsd(nroots=3, koopmans=True, kptlist=[1], imds=imds)
self.assertAlmostEqual(e2_obt[0][0], 1.227583017804503, 6)
self.assertAlmostEqual(e2_obt[0][1], 1.2275830178298166, 6)
self.assertAlmostEqual(e2_obt[0][2], 1.3830379190440196, 6)
# Basis eeccsd
eom = EOMEE(mycc)
imds = eom.make_imds(eris=eris)
ee, v = eom.eeccsd(nroots=3, kptlist=[0], imds=imds)
self.assertAlmostEqual(ee[0][0], 0.118301677904104, 6)
self.assertAlmostEqual(ee[0][1], 0.118301914631351, 6)
self.assertAlmostEqual(ee[0][2], 0.128285117266903, 6)
ee, v = eom.eeccsd(nroots=3, kptlist=[1], imds=imds)
self.assertAlmostEqual(ee[0][0], 0.07928010716890202, 6)
self.assertAlmostEqual(ee[0][1], 0.07928011416043479, 6)
self.assertAlmostEqual(ee[0][2], 0.07928011417159982, 6)
def test_n3_diffuse_Ta(self):
'''Tests EOM-CCSD(T)*a method.'''
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.GHF(supcell,exxdiv=None)
gmf.conv_tol = 1e-10
gmf.conv_tol_grad = gmf.conv_tol * 10**2
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_Ta(gcc)
e1 = eom.ipccsd_star(nroots=6, koopmans=True)
eom = eom_gccsd.EOMEA_Ta(gcc)
e2 = eom.eaccsd_star(nroots=6, koopmans=True)
'''
# Running HF and CCSD with 1x1x2 Monkhorst-Pack k-point mesh
ehf2 = kmf.e_tot
self.assertAlmostEqual(ehf2, -6.1870676561725695, 6)
ecc2 = mycc.e_corr
self.assertAlmostEqual(ecc2, -0.0676483716898783, 6)
eom = EOMIP_Ta(mycc)
imds = eom.make_imds(eris=eris)
e1_obt, v = eom.ipccsd(nroots=3, koopmans=True, kptlist=[0], imds=imds)
self.assertAlmostEqual(e1_obt[0][0], -1.146351234409813, 6)
self.assertAlmostEqual(e1_obt[0][1], -1.146351234404151, 6)
self.assertAlmostEqual(e1_obt[0][2], -1.107255699646373, 6)
e1_obt = eom.ipccsd_star(nroots=3,
koopmans=True,
kptlist=[0],
imds=imds)
self.assertAlmostEqual(e1_obt[0][0], -1.143510075691, 6)
self.assertAlmostEqual(e1_obt[0][1], -1.143510075684, 6)
self.assertAlmostEqual(e1_obt[0][2], -1.116991306080, 6)
eom = EOMEA_Ta(mycc)
imds = eom.make_imds(eris=eris)
e2_obt, v = eom.eaccsd(nroots=3, koopmans=True, kptlist=[0], imds=imds)
self.assertAlmostEqual(e2_obt[0][0], 1.267728934041309, 6)
self.assertAlmostEqual(e2_obt[0][1], 1.267728934041309, 6)
self.assertAlmostEqual(e2_obt[0][2], 1.280954980102639, 6)
e2_obt, v = eom.eaccsd(nroots=3, koopmans=True, kptlist=[1], imds=imds)
self.assertAlmostEqual(e2_obt[0][0], 1.2290479727093149, 6)
self.assertAlmostEqual(e2_obt[0][1], 1.2290479727093468, 6)
self.assertAlmostEqual(e2_obt[0][2], 1.384154366703175, 6)
e2_obt = eom.eaccsd_star(nroots=3,
koopmans=True,
kptlist=[1],
imds=imds)
self.assertAlmostEqual(e2_obt[0][0], 1.2229050426609025, 6)
self.assertAlmostEqual(e2_obt[0][1], 1.2229050426609025, 6)
self.assertAlmostEqual(e2_obt[0][2], 1.374851059956632, 6)
import pyscf.pbc.tools.make_test_cell as make_test_cell
from pyscf.pbc.tools.pbc import super_cell
from pyscf.pbc import gto, scf, cc
from pyscf.pbc.cc.eom_kccsd_ghf import EOMIP, EOMEA, EOMEE
from pyscf.pbc.cc.eom_kccsd_ghf import EOMIP_Ta, EOMEA_Ta
from pyscf.cc import eom_gccsd
import unittest
cell = make_test_cell.test_cell_n3_diffuse()
kmf = scf.KRHF(cell,
kpts=cell.make_kpts([1, 1, 2], with_gamma_point=True),
exxdiv=None)
kmf.conv_tol = 1e-10
kmf.conv_tol_grad = 1e-6
kmf.scf()
mycc = cc.KGCCSD(kmf)
mycc.conv_tol = 1e-7
mycc.conv_tol_normt = 1e-7
mycc.run()
eris = mycc.ao2mo()
eris.mo_energy = [eris.fock[ikpt].diagonal() for ikpt in range(mycc.nkpts)]
def tearDownModule():
global cell, kmf, mycc, eris
cell.stdout.close()
del cell, kmf, mycc, eris
class KnownValues(unittest.TestCase):