H 1.7834 0. 1.7834
H 2.6751 0.8917 2.6751
H 0. 1.7834 1.7834
H 0.8917 2.6751 2.6751''',
basis = 'sto3g',
gs = [7]*3,
verbose = 4,
)
mf = scf.RHF(cell)
mf.with_df = mpidf.FFTDF(cell)
mf.kernel()
mycc = cc.CCSD(mf)
mycc.kernel()
mf.with_df = mpidf.AFTDF(cell)
mf.with_df.gs = [5]*3
mf.kernel()
mycc = cc.CCSD(mf)
mycc.kernel()
mf.with_df = mpidf.DF(cell)
mf.with_df.gs = [3]*3
mf.kernel()
mycc = cc.CCSD(mf)
mycc.kernel()
mf.with_df = mpidf.MDF(cell)
mf.with_df.gs = [3]*3
mf.kernel()
mycc = cc.CCSD(mf)
from pyscf.pbc import gto as pbcgto
from pyscf.pbc import tools
e = []
L = 4
cell = pbcgto.Cell()
cell.build(unit='B',
a=[[L, 0, 0], [0, L, 0], [0, 0, 8.]],
mesh=[10, 10, 20],
atom='H 0 0 0; H 0 0 1.8',
dimension=2,
verbose=4,
basis='sto3g')
mf = pbchf.KRHF(cell)
mf.with_df = pdf.AFTDF(cell)
mf.kpts = cell.make_kpts([4, 4, 1])
e.append(mf.kernel())
mf = pbchf.KRHF(cell, cell.make_kpts([4, 4, 1]))
mf = mf.density_fit(auxbasis='weigend', with_df=pdf.GDF(cell))
e.append(mf.kernel())
mf = pbchf.KRHF(cell, cell.make_kpts([4, 4, 1]))
mf = mf.mix_density_fit(auxbasis='weigend', with_df=pdf.MDF(cell))
e.append(mf.kernel())
mol = tools.super_cell(cell, [4, 4, 1]).to_mol()
mf = scf.RHF(mol)
e.append(mf.kernel() / 16)
from pyscf.pbc import gto as pgto
from mpi4pyscf.pbc import df
cell = pgto.Cell()
cell.atom = 'He 1. .5 .5; C .1 1.3 2.1'
cell.basis = {
'He': [(0, (2.5, 1)), (0, (1., 1))],
'C': 'gth-szv',
}
cell.pseudo = {'C': 'gth-pade'}
cell.a = numpy.eye(3) * 2.5
cell.mesh = [11] * 3
cell.build()
numpy.random.seed(19)
kpts = numpy.random.random((5, 3))
mydf = df.AFTDF(cell)
v = mydf.get_nuc()
print(v.shape)
v = mydf.get_pp(kpts)
print(v.shape)
cell = pgto.M(atom='He 0 0 0; He 0 0 1', a=numpy.eye(3) * 4, mesh=[11] * 3)
mydf = df.AFTDF(cell)
nao = cell.nao_nr()
dm = numpy.ones((nao, nao))
vj, vk = mydf.get_jk(dm)
print(vj.shape)
print(vk.shape)
dm_kpts = [dm] * 5
vj, vk = mydf.get_jk(dm_kpts, kpts=kpts)
L = 5.
n = 11
cell = pgto.Cell()
cell.a = numpy.diag([L,L,L])
cell.mesh = numpy.array([n,n,n])
cell.atom = '''He 3. 2. 3.
He 1. 1. 1.'''
#cell.basis = {'He': [[0, (1.0, 1.0)]]}
#cell.basis = '631g'
#cell.basis = {'He': [[0, (2.4, 1)], [1, (1.1, 1)]]}
cell.basis = 'ccpvdz'
cell.verbose = 0
cell.build(0,0)
nao = cell.nao_nr()
numpy.random.seed(1)
kpts = numpy.random.random((4,3))
kpts[3] = -numpy.einsum('ij->j', kpts[:3])
with_df = df.AFTDF(cell)
with_df.kpts = kpts
mo =(numpy.random.random((nao,nao)) +
numpy.random.random((nao,nao))*1j)
eri = with_df.get_eri(kpts).reshape((nao,)*4)
eri0 = numpy.einsum('pjkl,pi->ijkl', eri , mo.conj())
eri0 = numpy.einsum('ipkl,pj->ijkl', eri0, mo )
eri0 = numpy.einsum('ijpl,pk->ijkl', eri0, mo.conj())
eri0 = numpy.einsum('ijkp,pl->ijkl', eri0, mo )
eri1 = with_df.ao2mo(mo, kpts)
print(abs(eri1.reshape(eri0.shape)-eri0).sum())