#!/usr/bin/env python
#
# Author: Qiming Sun <*****@*****.**>
#
from pyscf.pbc.df import df_ao2mo
from mpi4pyscf.tools import mpi
comm = mpi.comm
rank = mpi.rank
get_eri = mpi.call_then_reduce(df_ao2mo.get_eri)
general = mpi.call_then_reduce(df_ao2mo.general)
if __name__ == '__main__':
import numpy
import pyscf.pbc.gto as pgto
from mpi4pyscf.pbc import df
L = 5.
n = 5
cell = pgto.Cell()
cell.a = numpy.diag([L,L,L])
cell.gs = 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)]]}
#!/usr/bin/env python
#
# Author: Qiming Sun <*****@*****.**>
#
'''
JK with analytic Fourier transformation
'''
import numpy
from pyscf.pbc.df import aft_jk
from mpi4pyscf.tools import mpi
comm = mpi.comm
rank = mpi.rank
get_j_kpts = mpi.call_then_reduce(aft_jk.get_j_kpts)
@mpi.parallel_call
def get_k_kpts(mydf,
dm_kpts,
hermi=1,
kpts=numpy.zeros((1, 3)),
kpts_band=None,
exxdiv=None):
if rank != 0: # to apply df_jk._ewald_exxdiv_for_G0 function once
exxdiv = None
vk = aft_jk.get_k_kpts(mydf, dm_kpts, hermi, kpts, kpts_band, exxdiv)
vk = mpi.reduce(vk)
return vk
#!/usr/bin/env python
#
# Author: Qiming Sun <*****@*****.**>
#
from pyscf.pbc.df import df_ao2mo
from mpi4pyscf.tools import mpi
comm = mpi.comm
rank = mpi.rank
get_eri = mpi.call_then_reduce(df_ao2mo.get_eri)
general = mpi.call_then_reduce(df_ao2mo.general)
if __name__ == '__main__':
import numpy
import pyscf.pbc.gto as pgto
from mpi4pyscf.pbc import df
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)]]}
kpts = mf.kpts
else:
kpts = numpy.reshape(mf.kpt, (1,3))
with_df = mdf.MDF(mf.cell, kpts)
with_df.max_memory = mf.max_memory
with_df.stdout = mf.stdout
with_df.verbose = mf.verbose
with_df.auxbasis = auxbasis
if mesh is not None:
with_df.mesh = mesh
mf.with_df = with_df
return mf
get_j_kpts = mpi.call_then_reduce(mdf_jk.get_j_kpts)
@mpi.parallel_call
def get_k_kpts(mydf, dm_kpts, hermi=1, kpts=numpy.zeros((1,3)),
kpts_band=None, exxdiv=None):
if rank != 0: # to apply df_jk._ewald_exxdiv_for_G0 function once
exxdiv = None
vk = mdf_jk.get_k_kpts(mydf, dm_kpts, hermi, kpts, kpts_band, exxdiv)
vk = mpi.reduce(vk)
return vk
##################################################
#
# Single k-point
#
# Author: Qiming Sun <*****@*****.**>
#
'''
JK with analytic Fourier transformation
'''
import numpy
from pyscf.pbc.df import aft_jk
from mpi4pyscf.tools import mpi
comm = mpi.comm
rank = mpi.rank
get_j_kpts = mpi.call_then_reduce(aft_jk.get_j_kpts)
@mpi.parallel_call
def get_k_kpts(mydf, dm_kpts, hermi=1, kpts=numpy.zeros((1,3)), kpts_band=None,
exxdiv=None):
if rank != 0: # to apply df_jk._ewald_exxdiv_for_G0 function once
exxdiv = None
vk = aft_jk.get_k_kpts(mydf, dm_kpts, hermi, kpts, kpts_band, exxdiv)
vk = mpi.reduce(vk)
return vk
##################################################
#
# Single k-point
#