def run2c(intor, fill, kpts, shls_slice=None):
nkpts = len(kpts)
pcell = copy.copy(cell)
pcell._atm, pcell._bas, pcell._env = \
atm, bas, env = gto.conc_env(cell._atm, cell._bas, cell._env,
cell._atm, cell._bas, cell._env)
if shls_slice is None:
shls_slice = (0, cell.nbas, cell.nbas, cell.nbas*2)
ao_loc = gto.moleintor.make_loc(bas, intor)
ni = ao_loc[shls_slice[1]] - ao_loc[shls_slice[0]]
nj = ao_loc[shls_slice[3]] - ao_loc[shls_slice[2]]
comp = 1
out = numpy.empty((nkpts,comp,ni,nj), dtype=numpy.complex128)
fintor = getattr(gto.moleintor.libcgto, intor)
fill = getattr(libpbc, fill)
intopt = lib.c_null_ptr()
pbcopt = _pbcintor.PBCOpt(pcell).init_rcut_cond(pcell, 1e-9)
expkL = numpy.asarray(numpy.exp(1j*numpy.dot(kpts, Ls.T)), order='C')
drv = libpbc.PBCnr2c_drv
drv(fintor, fill, out.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(nkpts), ctypes.c_int(comp), ctypes.c_int(len(Ls)),
Ls.ctypes.data_as(ctypes.c_void_p),
expkL.ctypes.data_as(ctypes.c_void_p),
(ctypes.c_int*4)(*(shls_slice[:4])),
ao_loc.ctypes.data_as(ctypes.c_void_p), intopt, pbcopt._this,
atm.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(cell.natm),
bas.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(cell.nbas),
env.ctypes.data_as(ctypes.c_void_p))
return out
def test_pbcintor():
cell = gto.Cell()
cell.build(a=numpy.eye(3) * 2.5, atom='C', basis='ccpvdz')
pbcopt = _pbcintor.PBCOpt(cell)
pbcopt.init_rcut_cond(cell)
pbcopt.del_rcut_cond()
def run3c(fill, kpts, shls_slice=None):
intor = 'int3c2e_sph'
nao = cell.nao_nr()
nkpts = len(kpts)
if fill == 'PBCnr3c_fill_gs2':
out = numpy.empty((nao * (nao + 1) // 2, nao))
kptij_idx = numpy.arange(nkpts).astype(numpy.int32)
elif fill == 'PBCnr3c_fill_gs1':
out = numpy.empty((nao, nao, nao))
kptij_idx = numpy.arange(nkpts).astype(numpy.int32)
elif fill in ('PBCnr3c_fill_kks1', 'PBCnr3c_fill_kks2'):
kptij_idx = numpy.asarray(
[i * nkpts + j for i in range(nkpts) for j in range(i + 1)],
dtype=numpy.int32)
out = numpy.empty((len(kptij_idx), nao, nao, nao),
dtype=numpy.complex128)
elif fill == 'PBCnr3c_fill_ks1':
kptij_idx = numpy.arange(nkpts).astype(numpy.int32)
out = numpy.empty((nkpts, nao, nao, nao), dtype=numpy.complex128)
elif fill == 'PBCnr3c_fill_ks2':
out = numpy.empty((nkpts, nao * (nao + 1) // 2, nao),
dtype=numpy.complex128)
kptij_idx = numpy.arange(nkpts).astype(numpy.int32)
else:
raise RuntimeError
nkpts_ij = len(kptij_idx)
nimgs = len(Ls)
expkL = numpy.exp(1j * numpy.dot(kpts, Ls.T))
comp = 1
if shls_slice is None:
shls_slice = (0, cell.nbas, cell.nbas, cell.nbas * 2, cell.nbas * 2,
cell.nbas * 3)
pcell = copy.copy(cell)
pcell._atm, pcell._bas, pcell._env = \
atm, bas, env = gto.conc_env(cell._atm, cell._bas, cell._env,
cell._atm, cell._bas, cell._env)
atm, bas, env = gto.conc_env(atm, bas, env, cell._atm, cell._bas,
cell._env)
ao_loc = gto.moleintor.make_loc(bas, 'int3c2e_sph')
cintopt = lib.c_null_ptr()
pbcopt = _pbcintor.PBCOpt(pcell).init_rcut_cond(pcell, 1e-9)
libpbc.PBCnr3c_drv(getattr(libpbc, intor), getattr(libpbc, fill),
out.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(nkpts_ij), ctypes.c_int(nkpts),
ctypes.c_int(comp), ctypes.c_int(len(Ls)),
Ls.ctypes.data_as(ctypes.c_void_p),
expkL.ctypes.data_as(ctypes.c_void_p),
kptij_idx.ctypes.data_as(ctypes.c_void_p),
(ctypes.c_int * 6)(*shls_slice),
ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt,
lib.c_null_ptr(), atm.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(cell.natm),
bas.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(cell.nbas),
env.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(env.size))
return out
#!/usr/bin/env python # Copyright 2014-2018 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. # You may obtain a copy of the License at # # http://www.apache.org/licenses/LICENSE-2.0 # # Unless required by applicable law or agreed to in writing, software # distributed under the License is distributed on an "AS IS" BASIS, # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. # See the License for the specific language governing permissions and # limitations under the License. import unittest import numpy from pyscf.pbc import gto from pyscf.pbc.gto import _pbcintor cell = gto.Cell() cell.build(a=numpy.eye(3) * 2.5, atom='C', basis='ccpvdz') pbcopt = _pbcintor.PBCOpt(cell) pbcopt.init_rcut_cond(cell) pbcopt.del_rcut_cond()
def wrap_int3c(cell,
auxcell,
intor='int3c2e',
aosym='s1',
comp=1,
kptij_lst=numpy.zeros((1, 2, 3)),
cintopt=None,
pbcopt=None):
intor = cell._add_suffix(intor)
pcell = copy.copy(cell)
pcell._atm, pcell._bas, pcell._env = \
atm, bas, env = gto.conc_env(cell._atm, cell._bas, cell._env,
cell._atm, cell._bas, cell._env)
ao_loc = gto.moleintor.make_loc(bas, intor)
aux_loc = auxcell.ao_loc_nr(auxcell.cart or 'ssc' in intor)
ao_loc = numpy.asarray(numpy.hstack([ao_loc, ao_loc[-1] + aux_loc[1:]]),
dtype=numpy.int32)
atm, bas, env = gto.conc_env(atm, bas, env, auxcell._atm, auxcell._bas,
auxcell._env)
Ls = cell.get_lattice_Ls()
nimgs = len(Ls)
kpti = kptij_lst[:, 0]
kptj = kptij_lst[:, 1]
if gamma_point(kptij_lst):
kk_type = 'g'
dtype = numpy.double
nkpts = nkptij = 1
kptij_idx = numpy.array([0], dtype=numpy.int32)
expkL = numpy.ones(1)
elif is_zero(kpti - kptj): # j_only
kk_type = 'k'
dtype = numpy.complex128
kpts = kptij_idx = numpy.asarray(kpti, order='C')
expkL = numpy.exp(1j * numpy.dot(kpts, Ls.T))
nkpts = nkptij = len(kpts)
else:
kk_type = 'kk'
dtype = numpy.complex128
kpts = unique(numpy.vstack([kpti, kptj]))[0]
expkL = numpy.exp(1j * numpy.dot(kpts, Ls.T))
wherei = numpy.where(
abs(kpti.reshape(-1, 1, 3) - kpts).sum(axis=2) < KPT_DIFF_TOL)[1]
wherej = numpy.where(
abs(kptj.reshape(-1, 1, 3) - kpts).sum(axis=2) < KPT_DIFF_TOL)[1]
nkpts = len(kpts)
kptij_idx = numpy.asarray(wherei * nkpts + wherej, dtype=numpy.int32)
nkptij = len(kptij_lst)
fill = 'PBCnr3c_fill_%s%s' % (kk_type, aosym[:2])
drv = libpbc.PBCnr3c_drv
if cintopt is None:
cintopt = _vhf.make_cintopt(atm, bas, env, intor)
# Remove the precomputed pair data because the pair data corresponds to the
# integral of cell #0 while the lattice sum moves shls to all repeated images.
if intor[:3] != 'ECP':
libpbc.CINTdel_pairdata_optimizer(cintopt)
if pbcopt is None:
pbcopt = _pbcintor.PBCOpt(pcell).init_rcut_cond(pcell)
if isinstance(pbcopt, _pbcintor.PBCOpt):
cpbcopt = pbcopt._this
else:
cpbcopt = lib.c_null_ptr()
nbas = cell.nbas
def int3c(shls_slice, out):
shls_slice = (shls_slice[0], shls_slice[1], nbas + shls_slice[2],
nbas + shls_slice[3], nbas * 2 + shls_slice[4],
nbas * 2 + shls_slice[5])
drv(
getattr(libpbc, intor),
getattr(libpbc, fill),
out.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(nkptij),
ctypes.c_int(nkpts),
ctypes.c_int(comp),
ctypes.c_int(nimgs),
Ls.ctypes.data_as(ctypes.c_void_p),
expkL.ctypes.data_as(ctypes.c_void_p),
kptij_idx.ctypes.data_as(ctypes.c_void_p),
(ctypes.c_int * 6)(*shls_slice),
ao_loc.ctypes.data_as(ctypes.c_void_p),
cintopt,
cpbcopt,
atm.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(cell.natm),
bas.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(nbas), # need to pass cell.nbas to libpbc.PBCnr3c_drv
env.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(env.size))
return out
return int3c
