def test_ft_ao1(self):
ref = ft_ao_o0(mol, Gv)
dat = ft_ao.ft_ao(mol, Gv)
self.assertTrue(numpy.allclose(ref, dat))
dat = ft_ao.ft_ao(mol, Gv, b=b, gxyz=gxyz, Gvbase=Gvbase)
self.assertTrue(numpy.allclose(ref, dat))
def test_ft_ao1(self):
ref = ft_ao_o0(mol, Gv)
dat = ft_ao.ft_ao(mol, Gv)
self.assertTrue(numpy.allclose(ref, dat))
dat = ft_ao.ft_ao(mol, Gv, b=b, gxyz=gxyz, Gvbase=Gvbase)
self.assertTrue(numpy.allclose(ref, dat))
def test_ft_ao2(self):
numpy.random.seed(12)
invh = numpy.random.random(3) + numpy.eye(3) * 2.5
b = 2 * numpy.pi * invh
Gv = numpy.dot(lib.cartesian_prod(Gvbase), b)
ref = ft_ao_o0(mol, Gv)
dat = ft_ao.ft_ao(mol, Gv)
self.assertTrue(numpy.allclose(ref, dat))
mol1 = mol.copy()
mol1.cart = True
ref = ft_ao.ft_ao(mol1, Gv)
dat = ft_ao.ft_ao(mol1, Gv, b=b, gxyz=gxyz, Gvbase=Gvbase)
self.assertTrue(numpy.allclose(ref, dat))
def test_ft_ao2(self):
numpy.random.seed(12)
invh = numpy.random.random(3) + numpy.eye(3) * 2.5
b = 2*numpy.pi * invh
Gv = numpy.dot(lib.cartesian_prod(Gvbase), b)
ref = ft_ao_o0(mol, Gv)
dat = ft_ao.ft_ao(mol, Gv)
self.assertTrue(numpy.allclose(ref, dat))
mol1 = mol.copy()
mol1.cart = True
ref = ft_ao.ft_ao(mol1, Gv)
dat = ft_ao.ft_ao(mol1, Gv, b=b, gxyz=gxyz, Gvbase=Gvbase)
self.assertTrue(numpy.allclose(ref, dat))
def test_ft_ao(self):
numpy.random.seed(12)
invh = numpy.diag(numpy.random.random(3))
Gv = 2*numpy.pi* numpy.dot(gxyz, invh)
ref = ft_ao_o0(mol, Gv)
dat = ft_ao.ft_ao(mol, Gv)
self.assertTrue(numpy.allclose(ref, dat))
def test_ft_ao(self):
numpy.random.seed(12)
invh = numpy.diag(numpy.random.random(3))
Gv = 2 * numpy.pi * numpy.dot(gxyz, invh)
ref = ft_ao_o0(mol, Gv)
dat = ft_ao.ft_ao(mol, Gv)
self.assertTrue(numpy.allclose(ref, dat))
def get_eri_2c2e(mydf):
from pyscf.gto.ft_ao import ft_ao
eriR = 0
kptijkl = numpy.zeros((4, 3))
q = numpy.zeros(3)
coulG = mydf.weighted_coulG(q, False, mydf.mesh)
Gv, Gvbase, kws = cell.get_Gv_weights(mydf.mesh)
ao = ft_ao(cell, Gv)
return lib.dot(ao.T * coulG, ao.conj())
def get_eri_2c2e(mydf):
from pyscf.gto.ft_ao import ft_ao
eriR = 0
kptijkl = numpy.zeros((4,3))
q = numpy.zeros(3)
coulG = mydf.weighted_coulG(q, False, mydf.mesh)
Gv, Gvbase, kws = cell.get_Gv_weights(mydf.mesh)
ao = ft_ao(cell, Gv)
return lib.dot(ao.T*coulG, ao.conj())
def pw_loop(self, mol, auxmol, gs, shls_slice=None, max_memory=2000):
'''Plane wave part'''
if isinstance(gs, int):
gs = [gs]*3
naux = auxmol.nao_nr()
Gv, Gvbase, kws = non_uniform_kgrids(gs)
nxyz = [i*2 for i in gs]
gxyz = lib.cartesian_prod([range(i) for i in nxyz])
kk = numpy.einsum('ki,ki->k', Gv, Gv)
idx = numpy.argsort(kk)[::-1]
# idx = idx[(kk[idx] < 300.) & (kk[idx] > 1e-4)] # ~ Cut high energy plain waves
# log.debug('Cut grids %d to %d', Gv.shape[0], len(idx))
kk = kk[idx]
Gv = Gv[idx]
kws = kws[idx]
gxyz = gxyz[idx]
coulG = .5/numpy.pi**2 * kws / kk
if shls_slice is None:
ni = nj = mol.nao_nr()
else:
ao_loc = mol.ao_loc_nr()
ni = ao_loc[shls_slice[1]] - ao_loc[shls_slice[0]]
nj = ao_loc[shls_slice[3]] - ao_loc[shls_slice[2]]
nij = ni * nj
blksize = min(max(16, int(max_memory*1e6*.7/16/nij)), 16384)
sublk = max(16,int(blksize//4))
pqkRbuf = numpy.empty(nij*sublk)
pqkIbuf = numpy.empty(nij*sublk)
LkRbuf = numpy.empty(naux*sublk)
LkIbuf = numpy.empty(naux*sublk)
for p0, p1 in lib.prange(0, coulG.size, blksize):
aoao = ft_ao.ft_aopair(mol, Gv[p0:p1], shls_slice, 's1',
Gvbase, gxyz[p0:p1], nxyz)
aoaux = ft_ao.ft_ao(auxmol, Gv[p0:p1], None, Gvbase, gxyz[p0:p1], nxyz)
for i0, i1 in lib.prange(0, p1-p0, sublk):
nG = i1 - i0
pqkR = numpy.ndarray((ni,nj,nG), buffer=pqkRbuf)
pqkI = numpy.ndarray((ni,nj,nG), buffer=pqkIbuf)
LkR = numpy.ndarray((naux,nG), buffer=LkRbuf)
LkI = numpy.ndarray((naux,nG), buffer=LkIbuf)
pqkR[:] = aoao[i0:i1].real.transpose(1,2,0)
pqkI[:] = aoao[i0:i1].imag.transpose(1,2,0)
LkR [:] = aoaux[i0:i1].real.T
LkI [:] = aoaux[i0:i1].imag.T
yield (pqkR.reshape(-1,nG), LkR, pqkI.reshape(-1,nG), LkI,
coulG[p0+i0:p0+i1])
aoao = aoaux = None
def get_eri_3c2e(mydf):
from pyscf.gto.ft_ao import ft_ao
eriR = 0
kptijkl = numpy.zeros((4, 3))
q = numpy.zeros(3)
coulG = mydf.weighted_coulG(q, False, mydf.mesh)
Gv, Gvbase, kws = cell.get_Gv_weights(mydf.mesh)
ao = ft_ao(cell, Gv)
for pqkR, pqkI, p0, p1 \
in mydf.pw_loop(mydf.mesh, kptijkl[:2], q, aosym='s2'):
vG = coulG[p0:p1]
pqkRv = pqkR * vG
pqkIv = pqkI * vG
# rho(G) v(G) rho(-G) = rho(G) v(G) [rho(G)]^*
eriR += lib.ddot(pqkRv, ao[p0:p1].real)
eriR += lib.ddot(pqkIv, ao[p0:p1].imag)
pqkR = pqkI = None
return eriR
def get_eri_3c2e(mydf):
from pyscf.gto.ft_ao import ft_ao
eriR = 0
kptijkl = numpy.zeros((4,3))
q = numpy.zeros(3)
coulG = mydf.weighted_coulG(q, False, mydf.mesh)
Gv, Gvbase, kws = cell.get_Gv_weights(mydf.mesh)
ao = ft_ao(cell, Gv)
for pqkR, pqkI, p0, p1 \
in mydf.pw_loop(mydf.mesh, kptijkl[:2], q, aosym='s2'):
vG = coulG[p0:p1]
pqkRv = pqkR * vG
pqkIv = pqkI * vG
# rho(G) v(G) rho(-G) = rho(G) v(G) [rho(G)]^*
eriR += lib.ddot(pqkRv, ao[p0:p1].real)
eriR += lib.ddot(pqkIv, ao[p0:p1].imag)
pqkR = pqkI = None
return eriR
def _make_j3c(mydf, mol, auxmol):
log = logger.Logger(mydf.stdout, mydf.verbose)
atm, bas, env, ao_loc = incore._env_and_aoloc('cint3c2e_sph', mol, auxmol)
nao = ao_loc[mol.nbas]
naux = ao_loc[-1] - nao
nao_pair = nao * (nao+1) // 2
cintopt = gto.moleintor.make_cintopt(atm, bas, env, 'cint3c2e_sph')
if mydf.approx_sr_level == 0:
get_Lpq = _make_Lpq(mydf, mol, auxmol)
else:
get_Lpq = _make_Lpq_atomic_approx(mydf, mol, auxmol)
feri = h5py.File(mydf._cderi)
chunks = (min(256,naux), min(256,nao_pair)) # 512K
feri.create_dataset('j3c', (naux,nao_pair), 'f8', chunks=chunks)
feri.create_dataset('Lpq', (naux,nao_pair), 'f8', chunks=chunks)
def save(label, dat, col0, col1):
feri[label][:,col0:col1] = dat
Gv, Gvbase, kws = non_uniform_kgrids(mydf.gs)
nxyz = [i*2 for i in mydf.gs]
gxyz = lib.cartesian_prod([range(i) for i in nxyz])
kk = numpy.einsum('ki,ki->k', Gv, Gv)
idx = numpy.argsort(kk)[::-1]
kk = kk[idx]
Gv = Gv[idx]
kws = kws[idx]
gxyz = gxyz[idx]
coulG = .5/numpy.pi**2 * kws / kk
aoaux = ft_ao.ft_ao(auxmol, Gv, None, Gvbase, gxyz, nxyz)
kLR = numpy.asarray(aoaux.real, order='C')
kLI = numpy.asarray(aoaux.imag, order='C')
j2c = auxmol.intor('cint2c2e_sph', hermi=1).T # .T to C-ordr
lib.dot(kLR.T*coulG, kLR, -1, j2c, 1)
lib.dot(kLI.T*coulG, kLI, -1, j2c, 1)
kLR *= coulG.reshape(-1,1)
kLI *= coulG.reshape(-1,1)
aoaux = coulG = kk = kws = idx = None
max_memory = max(2000, mydf.max_memory-lib.current_memory()[0])
buflen = min(max(int(max_memory*.3*1e6/8/naux), 1), nao_pair)
shranges = outcore._guess_shell_ranges(mol, buflen, 's2ij')
buflen = max([x[2] for x in shranges])
blksize = max(16, int(max_memory*.15*1e6/16/buflen))
pqkbuf = numpy.empty(buflen*blksize)
bufs1 = numpy.empty((buflen*naux))
# bufs2 holds either Lpq and ft_aopair
bufs2 = numpy.empty(max(buflen*(naux+1),buflen*blksize*2)) # *2 for cmplx
col1 = 0
for istep, sh_range in enumerate(shranges):
log.debug('int3c2e [%d/%d], AO [%d:%d], ncol = %d', \
istep+1, len(shranges), *sh_range)
bstart, bend, ncol = sh_range
col0, col1 = col1, col1+ncol
shls_slice = (bstart, bend, 0, bend, mol.nbas, mol.nbas+auxmol.nbas)
Lpq = get_Lpq(shls_slice, col0, col1, bufs2)
save('Lpq', Lpq, col0, col1)
j3c = _ri.nr_auxe2('cint3c2e_sph', atm, bas, env, shls_slice, ao_loc,
's2ij', 1, cintopt, bufs1)
j3c = j3c.T # -> (L|pq) in C-order
lib.dot(j2c, Lpq, -.5, j3c, 1)
Lpq = None
for p0, p1 in lib.prange(0, Gv.shape[0], blksize):
aoao = ft_ao.ft_aopair(mol, Gv[p0:p1], shls_slice[:4], 's2',
Gvbase, gxyz[p0:p1], nxyz, buf=bufs2)
nG = p1 - p0
pqkR = numpy.ndarray((ncol,nG), buffer=pqkbuf)
pqkR[:] = aoao.real.T
lib.dot(kLR[p0:p1].T, pqkR.T, -1, j3c, 1)
pqkI = numpy.ndarray((ncol,nG), buffer=pqkbuf)
pqkI[:] = aoao.imag.T
lib.dot(kLI[p0:p1].T, pqkI.T, -1, j3c, 1)
aoao = aoaux = None
save('j3c', j3c, col0, col1)
feri.close()
