def test_n3_cis(self):
ehf_bench = [-8.651923514149, -10.530905169078]
ekrhf = kmf_n3_none.e_tot
self.assertAlmostEqual(ekrhf, ehf_bench[0], 6)
ekrhf = kmf_n3_ewald.e_tot
self.assertAlmostEqual(ekrhf, ehf_bench[1], 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])
self.assertAlmostEqual(eci[0][0], 0.291182202333, 5)
self.assertAlmostEqual(eci[0][1], 0.330573456724, 5)
myci = ci.KCIS(kmf_n3_ewald)
myci.keep_exxdiv = True
eci, v = myci.kernel(nroots=2, kptlist=[0])
self.assertAlmostEqual(eci[0][0], 0.693665750383, 5)
self.assertAlmostEqual(eci[0][1], 0.693665750384, 5)
eci, v = myci.kernel(nroots=2, kptlist=[1])
self.assertAlmostEqual(eci[0][0], 0.760927568875, 5)
self.assertAlmostEqual(eci[0][1], 0.800318837778, 5)
def test_n3_cis_ewald(self):
kmf_n3_ewald = scf.KRHF(cell,
kpts=cell.make_kpts([2, 1, 1]),
exxdiv='ewald')
kmf_n3_ewald.kernel()
ekrhf = kmf_n3_ewald.e_tot
self.assertAlmostEqual(ekrhf, -10.530905169078, 6)
myci = ci.KCIS(kmf_n3_ewald)
myci.keep_exxdiv = True
eci, v = myci.kernel(nroots=2, kptlist=[0])
self.assertAlmostEqual(eci[0][0], 0.693665750383, 5)
self.assertAlmostEqual(eci[0][1], 0.693665750384, 5)
eci, v = myci.kernel(nroots=2, kptlist=[1])
self.assertAlmostEqual(eci[0][0], 0.760927568875, 5)
self.assertAlmostEqual(eci[0][1], 0.800318837778, 5)
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])
self.assertAlmostEqual(eci[0][0], 0.291182202333, 5)
self.assertAlmostEqual(eci[0][1], 0.330573456724, 5)
log.timer_debug1("transforming DF-CIS integrals", *cput0)
return eris
if __name__ == "__main__":
from pyscf.pbc import gto, scf, ci
cell = gto.Cell()
cell.atom = """
C 0.000000000000 0.000000000000 0.000000000000
C 1.685068664391 1.685068664391 1.685068664391
"""
cell.basis = "gth-szv"
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 = 7
cell.build()
# Running HF and MP2 with 1x1x2 Monkhorst-Pack k-point mesh
kmf = scf.KRHF(cell, kpts=cell.make_kpts([1, 1, 2]), exxdiv=None)
ehf = kmf.kernel()
mycis = ci.KCIS(kmf)
e_cis, v_cis = mycis.kernel(nroots=1, kptlist=[0])
print(e_cis[0] - 0.2239201285373249)
