def run_kcell(cell, ngs, nk):
#############################################
# Do a k-point calculation #
#############################################
abs_kpts = cell.make_kpts(nk, wrap_around=True)
#############################################
# Running HF #
#############################################
# print ""
# print "*********************************"
# print "STARTING HF "
# print "*********************************"
# print ""
kmf = pbchf.KRHF(cell, abs_kpts, exxdiv=None)
kmf.conv_tol = 1e-14
#kmf.verbose = 7
ekpt = kmf.scf()
# print "scf energy (per unit cell) = %.17g" % ekpt
#############################################
# Running CCSD #
#############################################
# print ""
# print "*********************************"
# print "STARTING CCSD "
# print "*********************************"
# print ""
cc = pyscf.pbc.cc.kccsd_rhf.RCCSD(kmf)
cc.conv_tol = 1e-8
cc.verbose = 7
ecc, t1, t2 = cc.kernel()
# print "cc energy (per unit cell) = %.17g" % ecc
return ekpt, ecc
def run_kcell(cell, n, nk):
abs_kpts = cell.make_kpts(nk, wrap_around=True)
# RHF calculation
kmf = pbchf.KRHF(cell, abs_kpts, exxdiv=None)
kmf.conv_tol = 1e-14
ekpt = kmf.scf()
# RCCSD calculation
cc = pyscf.pbc.cc.kccsd.CCSD(pbchf.addons.convert_to_ghf(kmf))
cc.conv_tol = 1e-8
ecc, t1, t2 = cc.kernel()
return ekpt, ecc
def test_cell(cell, ngs, nk):
#############################################
# Do a supercell Gamma-pt calculation #
#############################################
supcell = pyscf.pbc.tools.super_cell(cell, nk)
supcell.gs = np.array([
nk[0] * ngs + 1 * (nk[0] - 1) // 2, nk[1] * ngs + 1 * (nk[1] - 1) // 2,
nk[2] * ngs + 1 * (nk[2] - 1) // 2
])
print "supcell gs =", supcell.gs
supcell.build()
scaled_gamma = ase.dft.kpoints.monkhorst_pack((1, 1, 1))
gamma = supcell.get_abs_kpts(scaled_gamma)
#############################################
# Running HF #
#############################################
print ""
print "*********************************"
print "STARTING HF "
print "*********************************"
print ""
mf = pbchf.RHF(supcell, exxdiv=None)
mf.conv_tol = 1e-15
#mf.verbose = 7
escf = mf.scf()
escf_per_cell = escf / np.prod(nk)
print "scf energy (per unit cell) = %.17g" % escf_per_cell
#############################################
# Running CCSD #
#############################################
print ""
print "*********************************"
print "STARTING CCSD "
print "*********************************"
print ""
cc = pyscf.pbc.cc.CCSD(mf)
cc.conv_tol = 1e-15
#cc.verbose = 7
ecc, t1, it2 = cc.kernel()
ecc_per_cell = ecc / np.prod(nk)
print "cc energy (per unit cell) = %.17g" % ecc_per_cell
return escf_per_cell, ecc_per_cell
def test_cell(cell, ngs, nk):
#############################################
# Do a supercell Gamma-pt calculation #
#############################################
supcell = pyscf.pbc.tools.super_cell(cell, nk)
supcell.gs = np.array([nk[0]*ngs + 1*(nk[0]-1)//2,
nk[1]*ngs + 1*(nk[1]-1)//2,
nk[2]*ngs + 1*(nk[2]-1)//2])
print "supcell gs =", supcell.gs
supcell.build()
scaled_gamma = ase.dft.kpoints.monkhorst_pack((1,1,1))
gamma = supcell.get_abs_kpts(scaled_gamma)
#############################################
# Running HF #
#############################################
print ""
print "*********************************"
print "STARTING HF "
print "*********************************"
print ""
mf = pbchf.RHF(supcell, exxdiv=None)
mf.conv_tol = 1e-15
#mf.verbose = 7
escf = mf.scf()
escf_per_cell = escf/np.prod(nk)
print "scf energy (per unit cell) = %.17g" % escf_per_cell
#############################################
# Running CCSD #
#############################################
print ""
print "*********************************"
print "STARTING CCSD "
print "*********************************"
print ""
cc = pyscf.pbc.cc.CCSD(mf)
cc.conv_tol=1e-15
#cc.verbose = 7
ecc, t1, it2 = cc.kernel()
ecc_per_cell = ecc/np.prod(nk)
print "cc energy (per unit cell) = %.17g" % ecc_per_cell
return escf_per_cell, ecc_per_cell
def run_cell(cell, n, nk):
#############################################
# Do a supercell Gamma-pt calculation #
#############################################
supcell = pyscf.pbc.tools.super_cell(cell, nk)
supcell.build()
gamma = [0, 0, 0]
mf = pbchf.RHF(supcell, exxdiv=None)
mf.conv_tol = 1e-14
#mf.verbose = 7
escf = mf.scf()
escf_per_cell = escf / np.prod(nk)
cc = pyscf.pbc.cc.CCSD(mf)
cc.conv_tol = 1e-8
ecc, t1, it2 = cc.kernel()
ecc_per_cell = ecc / np.prod(nk)
return escf_per_cell, ecc_per_cell
def run_cell(cell, n, nk):
#############################################
# Do a supercell Gamma-pt calculation #
#############################################
supcell = pyscf.pbc.tools.super_cell(cell, nk)
supcell.build()
gamma = [0,0,0]
#############################################
# Running HF #
#############################################
# print ""
# print "*********************************"
# print "STARTING HF "
# print "*********************************"
# print ""
mf = pbchf.RHF(supcell, exxdiv=None)
mf.conv_tol = 1e-14
#mf.verbose = 7
escf = mf.scf()
escf_per_cell = escf/np.prod(nk)
# print "scf energy (per unit cell) = %.17g" % escf_per_cell
#############################################
# Running CCSD #
#############################################
# print ""
# print "*********************************"
# print "STARTING CCSD "
# print "*********************************"
# print ""
cc = pyscf.pbc.cc.CCSD(mf)
cc.conv_tol=1e-8
#cc.verbose = 7
ecc, t1, it2 = cc.kernel()
ecc_per_cell = ecc/np.prod(nk)
# print "cc energy (per unit cell) = %.17g" % ecc_per_cell
return escf_per_cell, ecc_per_cell
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 = pbchf.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 = pyscf.pbc.cc.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, 9)
def test_kcell(cell, ngs, nk):
#############################################
# Do a k-point calculation #
#############################################
scaled_kpts = ase.dft.kpoints.monkhorst_pack(nk)
print "scaled kpts"
print scaled_kpts
abs_kpts = cell.get_abs_kpts(scaled_kpts)
print "abs kpts"
print abs_kpts
#############################################
# Running HF #
#############################################
print ""
print "*********************************"
print "STARTING HF "
print "*********************************"
print ""
kmf = pbchf.KRHF(cell, abs_kpts, exxdiv=None)
kmf.conv_tol = 1e-15
#kmf.verbose = 7
ekpt = kmf.scf()
print "scf energy (per unit cell) = %.17g" % ekpt
#############################################
# Running CCSD #
#############################################
print ""
print "*********************************"
print "STARTING CCSD "
print "*********************************"
print ""
cc = pyscf.pbc.cc.kccsd.CCSD(kmf,abs_kpts)
cc.conv_tol=1e-15
#cc.verbose = 7
ecc, t1, t2 = cc.kernel()
print "cc energy (per unit cell) = %.17g" % ecc
return ekpt, ecc
def run_cell(cell, n, nk):
#############################################
# Do a supercell Gamma-pt calculation #
#############################################
supcell = pyscf.pbc.tools.super_cell(cell, nk)
supcell.build()
gamma = [0, 0, 0]
#############################################
# Running HF #
#############################################
# print ""
# print "*********************************"
# print "STARTING HF "
# print "*********************************"
# print ""
mf = pbchf.RHF(supcell, exxdiv=None)
mf.conv_tol = 1e-14
#mf.verbose = 7
escf = mf.scf()
escf_per_cell = escf / np.prod(nk)
# print "scf energy (per unit cell) = %.17g" % escf_per_cell
#############################################
# Running CCSD #
#############################################
# print ""
# print "*********************************"
# print "STARTING CCSD "
# print "*********************************"
# print ""
cc = pyscf.pbc.cc.CCSD(mf)
cc.conv_tol = 1e-8
#cc.verbose = 7
ecc, t1, it2 = cc.kernel()
ecc_per_cell = ecc / np.prod(nk)
# print "cc energy (per unit cell) = %.17g" % ecc_per_cell
return escf_per_cell, ecc_per_cell