#from pyscf import df
#auxbasis = df.addons.aug_etb_for_dfbasis(cell, beta=1.5, start_at=0)
#from pyscf.pbc.df import mdf
#mf.with_df = mdf.MDF(cell)
#mf.auxbasis = auxbasis
mf = density_fit(mf, auxbasis)
mf.with_df.gs = (5, ) * 3
vj = mf.with_df.get_jk(dm, exxdiv=mf.exxdiv, with_k=False)[0]
print(numpy.einsum('ij,ji->', vj, dm), 'ref=46.698942480902062')
vj, vk = mf.with_df.get_jk(dm, exxdiv=mf.exxdiv)
print(numpy.einsum('ij,ji->', vj, dm), 'ref=46.698942480902062')
print(numpy.einsum('ij,ji->', vk, dm), 'ref=37.348163681114187')
print(numpy.einsum('ij,ji->', mf.get_hcore(cell), dm),
'ref=-75.5758086593503')
kpts = cell.make_kpts([2] * 3)[:4]
from pyscf.pbc.df import DF
with_df = DF(cell, kpts)
with_df.auxbasis = 'weigend'
with_df.gs = [5] * 3
dms = numpy.array([dm] * len(kpts))
vj, vk = with_df.get_jk(dms, exxdiv=mf.exxdiv, kpts=kpts)
print(numpy.einsum('ij,ji->', vj[0], dms[0]) - 46.69784067248350)
print(numpy.einsum('ij,ji->', vj[1], dms[1]) - 46.69814992718212)
print(numpy.einsum('ij,ji->', vj[2], dms[2]) - 46.69526120279135)
print(numpy.einsum('ij,ji->', vj[3], dms[3]) - 46.69570739526301)
print(numpy.einsum('ij,ji->', vk[0], dms[0]) - 37.26974254415191)
print(numpy.einsum('ij,ji->', vk[1], dms[1]) - 37.27001407288309)
print(numpy.einsum('ij,ji->', vk[2], dms[2]) - 37.27000643285160)
print(numpy.einsum('ij,ji->', vk[3], dms[3]) - 37.27010299675364)
auxbasis = "weigend"
# from pyscf import df
# auxbasis = df.addons.aug_etb_for_dfbasis(cell, beta=1.5, start_at=0)
# from pyscf.pbc.df import mdf
# mf.with_df = mdf.MDF(cell)
# mf.auxbasis = auxbasis
mf = density_fit(mf, auxbasis)
mf.with_df.gs = (5,) * 3
vj = mf.with_df.get_jk(dm, exxdiv=mf.exxdiv, with_k=False)[0]
print(numpy.einsum("ij,ji->", vj, dm), "ref=46.698942480902062")
vj, vk = mf.with_df.get_jk(dm, exxdiv=mf.exxdiv)
print(numpy.einsum("ij,ji->", vj, dm), "ref=46.698942480902062")
print(numpy.einsum("ij,ji->", vk, dm), "ref=37.348163681114187")
kpts = cell.make_kpts([2] * 3)[:4]
from pyscf.pbc.df import DF
with_df = DF(cell, kpts)
with_df.auxbasis = "weigend"
with_df.gs = [5] * 3
dms = numpy.array([dm] * len(kpts))
vj, vk = with_df.get_jk(dms, exxdiv=mf.exxdiv, kpts=kpts)
print(numpy.einsum("ij,ji->", vj[0], dms[0]) - 46.69784067248350)
print(numpy.einsum("ij,ji->", vj[1], dms[1]) - 46.69814992718212)
print(numpy.einsum("ij,ji->", vj[2], dms[2]) - 46.69526120279135)
print(numpy.einsum("ij,ji->", vj[3], dms[3]) - 46.69570739526301)
print(numpy.einsum("ij,ji->", vk[0], dms[0]) - 37.27020025046015)
print(numpy.einsum("ij,ji->", vk[1], dms[1]) - 37.27047172558580)
print(numpy.einsum("ij,ji->", vk[2], dms[2]) - 37.27046412080765)
print(numpy.einsum("ij,ji->", vk[3], dms[3]) - 37.27056060718295)
auxbasis = 'weigend'
#from pyscf import df
#auxbasis = df.addons.aug_etb_for_dfbasis(cell, beta=1.5, start_at=0)
#from pyscf.pbc.df import mdf
#mf.with_df = mdf.MDF(cell)
#mf.auxbasis = auxbasis
mf = density_fit(mf, auxbasis)
mf.with_df.mesh = (n,) * 3
vj = mf.with_df.get_jk(dm, exxdiv=mf.exxdiv, with_k=False)[0]
print(numpy.einsum('ij,ji->', vj, dm), 'ref=46.698942480902062')
vj, vk = mf.with_df.get_jk(dm, exxdiv=mf.exxdiv)
print(numpy.einsum('ij,ji->', vj, dm), 'ref=46.698942480902062')
print(numpy.einsum('ij,ji->', vk, dm), 'ref=37.348163681114187')
print(numpy.einsum('ij,ji->', mf.get_hcore(cell), dm), 'ref=-75.5758086593503')
kpts = cell.make_kpts([2]*3)[:4]
from pyscf.pbc.df import DF
with_df = DF(cell, kpts)
with_df.auxbasis = 'weigend'
with_df.mesh = [n] * 3
dms = numpy.array([dm]*len(kpts))
vj, vk = with_df.get_jk(dms, exxdiv=mf.exxdiv, kpts=kpts)
print(numpy.einsum('ij,ji->', vj[0], dms[0]) - 46.69784067248350)
print(numpy.einsum('ij,ji->', vj[1], dms[1]) - 46.69814992718212)
print(numpy.einsum('ij,ji->', vj[2], dms[2]) - 46.69526120279135)
print(numpy.einsum('ij,ji->', vj[3], dms[3]) - 46.69570739526301)
print(numpy.einsum('ij,ji->', vk[0], dms[0]) - 37.26974254415191)
print(numpy.einsum('ij,ji->', vk[1], dms[1]) - 37.27001407288309)
print(numpy.einsum('ij,ji->', vk[2], dms[2]) - 37.27000643285160)
print(numpy.einsum('ij,ji->', vk[3], dms[3]) - 37.27010299675364)
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(cell, kpts)
with_df.auxbasis = 'weigend'
with_df.mesh = [n] * 3
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-eri0).sum())
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(cell, kpts)
with_df.auxbasis = 'weigend'
with_df.mesh = [n] * 3
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-eri0).sum())
