def contract_1e(f1e, fcivec, norb, nelec, link_index=None):
fcivec = numpy.asarray(fcivec, order='C')
link_indexa, link_indexb = direct_spin1._unpack(norb, nelec, link_index)
na, nlinka = link_indexa.shape[:2]
nb, nlinkb = link_indexb.shape[:2]
assert (fcivec.size == na * nb)
ci1 = numpy.zeros_like(fcivec)
f1e_tril = pyscf.lib.pack_tril(f1e[0])
libfci.FCIcontract_a_1e(f1e_tril.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb), ctypes.c_int(na),
ctypes.c_int(nb), ctypes.c_int(nlinka),
ctypes.c_int(nlinkb),
link_indexa.ctypes.data_as(ctypes.c_void_p),
link_indexb.ctypes.data_as(ctypes.c_void_p))
f1e_tril = pyscf.lib.pack_tril(f1e[1])
libfci.FCIcontract_b_1e(f1e_tril.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb), ctypes.c_int(na),
ctypes.c_int(nb), ctypes.c_int(nlinka),
ctypes.c_int(nlinkb),
link_indexa.ctypes.data_as(ctypes.c_void_p),
link_indexb.ctypes.data_as(ctypes.c_void_p))
return ci1
def contract_1e(f1e, fcivec, norb, nelec, link_index=None):
fcivec = numpy.asarray(fcivec, order='C')
link_indexa, link_indexb = direct_spin1._unpack(norb, nelec, link_index)
na, nlinka = link_indexa.shape[:2]
nb, nlinkb = link_indexb.shape[:2]
assert(fcivec.size == na*nb)
ci1 = numpy.zeros_like(fcivec)
f1e_tril = pyscf.lib.pack_tril(f1e[0])
libfci.FCIcontract_a_1e(f1e_tril.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb),
ctypes.c_int(na), ctypes.c_int(nb),
ctypes.c_int(nlinka), ctypes.c_int(nlinkb),
link_indexa.ctypes.data_as(ctypes.c_void_p),
link_indexb.ctypes.data_as(ctypes.c_void_p))
f1e_tril = pyscf.lib.pack_tril(f1e[1])
libfci.FCIcontract_b_1e(f1e_tril.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb),
ctypes.c_int(na), ctypes.c_int(nb),
ctypes.c_int(nlinka), ctypes.c_int(nlinkb),
link_indexa.ctypes.data_as(ctypes.c_void_p),
link_indexb.ctypes.data_as(ctypes.c_void_p))
return ci1
def contract_2e(eri, fcivec, norb, nelec, link_index=None, orbsym=None):
fcivec = numpy.asarray(fcivec, order='C')
if orbsym is None:
return direct_spin1.contract_2e(eri, fcivec, norb, nelec, link_index)
eri = pyscf.ao2mo.restore(4, eri, norb)
link_indexa, link_indexb = direct_spin1._unpack(norb, nelec, link_index)
na, nlinka = link_indexa.shape[:2]
nb, nlinkb = link_indexb.shape[:2]
assert(fcivec.size == na*nb)
ci1 = numpy.empty_like(fcivec)
eri, link_indexa, dimirrep = reorder4irrep(eri, norb, link_indexa, orbsym)
link_indexb = reorder4irrep(eri, norb, link_indexb, orbsym)[1]
dimirrep = numpy.array(dimirrep, dtype=numpy.int32)
libfci.FCIcontract_2e_spin1_symm(eri.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb),
ctypes.c_int(na), ctypes.c_int(nb),
ctypes.c_int(nlinka), ctypes.c_int(nlinkb),
link_indexa.ctypes.data_as(ctypes.c_void_p),
link_indexb.ctypes.data_as(ctypes.c_void_p),
dimirrep.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(len(dimirrep)))
return ci1
def contract_2e(eri, fcivec, norb, nelec, link_index=None):
fcivec = numpy.asarray(fcivec, order='C')
g2e_aa = pyscf.ao2mo.restore(4, eri[0], norb)
g2e_ab = pyscf.ao2mo.restore(4, eri[1], norb)
g2e_bb = pyscf.ao2mo.restore(4, eri[2], norb)
link_indexa, link_indexb = direct_spin1._unpack(norb, nelec, link_index)
na, nlinka = link_indexa.shape[:2]
nb, nlinkb = link_indexb.shape[:2]
assert (fcivec.size == na * nb)
ci1 = numpy.empty_like(fcivec)
libfci.FCIcontract_uhf2e(g2e_aa.ctypes.data_as(ctypes.c_void_p),
g2e_ab.ctypes.data_as(ctypes.c_void_p),
g2e_bb.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb), ctypes.c_int(na),
ctypes.c_int(nb), ctypes.c_int(nlinka),
ctypes.c_int(nlinkb),
link_indexa.ctypes.data_as(ctypes.c_void_p),
link_indexb.ctypes.data_as(ctypes.c_void_p))
return ci1
def contract_2e(eri, fcivec, norb, nelec, link_index=None):
fcivec = numpy.asarray(fcivec, order='C')
g2e_aa = pyscf.ao2mo.restore(4, eri[0], norb)
g2e_ab = pyscf.ao2mo.restore(4, eri[1], norb)
g2e_bb = pyscf.ao2mo.restore(4, eri[2], norb)
link_indexa, link_indexb = direct_spin1._unpack(norb, nelec, link_index)
na, nlinka = link_indexa.shape[:2]
nb, nlinkb = link_indexb.shape[:2]
assert(fcivec.size == na*nb)
ci1 = numpy.empty_like(fcivec)
libfci.FCIcontract_uhf2e(g2e_aa.ctypes.data_as(ctypes.c_void_p),
g2e_ab.ctypes.data_as(ctypes.c_void_p),
g2e_bb.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb),
ctypes.c_int(na), ctypes.c_int(nb),
ctypes.c_int(nlinka), ctypes.c_int(nlinkb),
link_indexa.ctypes.data_as(ctypes.c_void_p),
link_indexb.ctypes.data_as(ctypes.c_void_p))
return ci1
def contract_2e(eri,
fcivec,
norb,
nelec,
link_index=None,
orbsym=None,
wfnsym=0):
if orbsym is None:
return direct_spin1.contract_2e(eri, fcivec, norb, nelec, link_index)
eri = ao2mo.restore(4, eri, norb)
neleca, nelecb = _unpack_nelec(nelec)
link_indexa, link_indexb = direct_spin1._unpack(norb, nelec, link_index)
na, nlinka = link_indexa.shape[:2]
nb, nlinkb = link_indexb.shape[:2]
eri_irs, rank_eri, irrep_eri = reorder_eri(eri, norb, orbsym)
strsa = cistring.gen_strings4orblist(range(norb), neleca)
aidx, link_indexa = gen_str_irrep(strsa, orbsym, link_indexa, rank_eri,
irrep_eri)
if neleca == nelecb:
bidx, link_indexb = aidx, link_indexa
else:
strsb = cistring.gen_strings4orblist(range(norb), nelecb)
bidx, link_indexb = gen_str_irrep(strsb, orbsym, link_indexb, rank_eri,
irrep_eri)
Tirrep = ctypes.c_void_p * TOTIRREPS
linka_ptr = Tirrep(
*[x.ctypes.data_as(ctypes.c_void_p) for x in link_indexa])
linkb_ptr = Tirrep(
*[x.ctypes.data_as(ctypes.c_void_p) for x in link_indexb])
eri_ptrs = Tirrep(*[x.ctypes.data_as(ctypes.c_void_p) for x in eri_irs])
dimirrep = (ctypes.c_int * TOTIRREPS)(*[x.shape[0] for x in eri_irs])
fcivec_shape = fcivec.shape
fcivec = fcivec.reshape((na, nb), order='C')
ci1new = numpy.zeros_like(fcivec)
nas = (ctypes.c_int * TOTIRREPS)(*[x.size for x in aidx])
nbs = (ctypes.c_int * TOTIRREPS)(*[x.size for x in bidx])
# aa, ab
ci0 = []
ci1 = []
for ir in range(TOTIRREPS):
ma, mb = aidx[ir].size, bidx[wfnsym ^ ir].size
ci0.append(numpy.zeros((ma, mb)))
ci1.append(numpy.zeros((ma, mb)))
if ma > 0 and mb > 0:
lib.take_2d(fcivec, aidx[ir], bidx[wfnsym ^ ir], out=ci0[ir])
ci0_ptrs = Tirrep(*[x.ctypes.data_as(ctypes.c_void_p) for x in ci0])
ci1_ptrs = Tirrep(*[x.ctypes.data_as(ctypes.c_void_p) for x in ci1])
libfci.FCIcontract_2e_symm1(eri_ptrs, ci0_ptrs, ci1_ptrs,
ctypes.c_int(norb), nas, nbs,
ctypes.c_int(nlinka), ctypes.c_int(nlinkb),
linka_ptr, linkb_ptr, dimirrep,
ctypes.c_int(wfnsym))
for ir in range(TOTIRREPS):
if ci0[ir].size > 0:
lib.takebak_2d(ci1new, ci1[ir], aidx[ir], bidx[wfnsym ^ ir])
# bb, ba
ci0T = []
for ir in range(TOTIRREPS):
mb, ma = bidx[ir].size, aidx[wfnsym ^ ir].size
ci0T.append(numpy.zeros((mb, ma)))
if ma > 0 and mb > 0:
lib.transpose(ci0[wfnsym ^ ir], out=ci0T[ir])
ci0, ci0T = ci0T, None
ci1 = [numpy.zeros_like(x) for x in ci0]
ci0_ptrs = Tirrep(*[x.ctypes.data_as(ctypes.c_void_p) for x in ci0])
ci1_ptrs = Tirrep(*[x.ctypes.data_as(ctypes.c_void_p) for x in ci1])
libfci.FCIcontract_2e_symm1(eri_ptrs, ci0_ptrs, ci1_ptrs,
ctypes.c_int(norb), nbs, nas,
ctypes.c_int(nlinkb), ctypes.c_int(nlinka),
linkb_ptr, linka_ptr, dimirrep,
ctypes.c_int(wfnsym))
for ir in range(TOTIRREPS):
if ci0[ir].size > 0:
lib.takebak_2d(ci1new, lib.transpose(ci1[ir]), aidx[wfnsym ^ ir],
bidx[ir])
return ci1new.reshape(fcivec_shape)
def contract_2e(eri, fcivec, norb, nelec, link_index=None, orbsym=None, wfnsym=0):
if orbsym is None:
return direct_spin1.contract_2e(eri, fcivec, norb, nelec, link_index)
eri = ao2mo.restore(4, eri, norb)
neleca, nelecb = _unpack_nelec(nelec)
link_indexa, link_indexb = direct_spin1._unpack(norb, nelec, link_index)
na, nlinka = link_indexa.shape[:2]
nb, nlinkb = link_indexb.shape[:2]
eri_irs, rank_eri, irrep_eri = reorder_eri(eri, norb, orbsym)
strsa = cistring.gen_strings4orblist(range(norb), neleca)
aidx, link_indexa = gen_str_irrep(strsa, orbsym, link_indexa, rank_eri, irrep_eri)
if neleca == nelecb:
bidx, link_indexb = aidx, link_indexa
else:
strsb = cistring.gen_strings4orblist(range(norb), nelecb)
bidx, link_indexb = gen_str_irrep(strsb, orbsym, link_indexb, rank_eri, irrep_eri)
Tirrep = ctypes.c_void_p*TOTIRREPS
linka_ptr = Tirrep(*[x.ctypes.data_as(ctypes.c_void_p) for x in link_indexa])
linkb_ptr = Tirrep(*[x.ctypes.data_as(ctypes.c_void_p) for x in link_indexb])
eri_ptrs = Tirrep(*[x.ctypes.data_as(ctypes.c_void_p) for x in eri_irs])
dimirrep = (ctypes.c_int*TOTIRREPS)(*[x.shape[0] for x in eri_irs])
fcivec_shape = fcivec.shape
fcivec = fcivec.reshape((na,nb), order='C')
ci1new = numpy.zeros_like(fcivec)
nas = (ctypes.c_int*TOTIRREPS)(*[x.size for x in aidx])
nbs = (ctypes.c_int*TOTIRREPS)(*[x.size for x in bidx])
# aa, ab
ci0 = []
ci1 = []
for ir in range(TOTIRREPS):
ma, mb = aidx[ir].size, bidx[wfnsym^ir].size
ci0.append(numpy.zeros((ma,mb)))
ci1.append(numpy.zeros((ma,mb)))
if ma > 0 and mb > 0:
lib.take_2d(fcivec, aidx[ir], bidx[wfnsym^ir], out=ci0[ir])
ci0_ptrs = Tirrep(*[x.ctypes.data_as(ctypes.c_void_p) for x in ci0])
ci1_ptrs = Tirrep(*[x.ctypes.data_as(ctypes.c_void_p) for x in ci1])
libfci.FCIcontract_2e_symm1(eri_ptrs, ci0_ptrs, ci1_ptrs,
ctypes.c_int(norb), nas, nbs,
ctypes.c_int(nlinka), ctypes.c_int(nlinkb),
linka_ptr, linkb_ptr, dimirrep,
ctypes.c_int(wfnsym))
for ir in range(TOTIRREPS):
if ci0[ir].size > 0:
lib.takebak_2d(ci1new, ci1[ir], aidx[ir], bidx[wfnsym^ir])
# bb, ba
ci0T = []
for ir in range(TOTIRREPS):
mb, ma = bidx[ir].size, aidx[wfnsym^ir].size
ci0T.append(numpy.zeros((mb,ma)))
if ma > 0 and mb > 0:
lib.transpose(ci0[wfnsym^ir], out=ci0T[ir])
ci0, ci0T = ci0T, None
ci1 = [numpy.zeros_like(x) for x in ci0]
ci0_ptrs = Tirrep(*[x.ctypes.data_as(ctypes.c_void_p) for x in ci0])
ci1_ptrs = Tirrep(*[x.ctypes.data_as(ctypes.c_void_p) for x in ci1])
libfci.FCIcontract_2e_symm1(eri_ptrs, ci0_ptrs, ci1_ptrs,
ctypes.c_int(norb), nbs, nas,
ctypes.c_int(nlinkb), ctypes.c_int(nlinka),
linkb_ptr, linka_ptr, dimirrep,
ctypes.c_int(wfnsym))
for ir in range(TOTIRREPS):
if ci0[ir].size > 0:
lib.takebak_2d(ci1new, lib.transpose(ci1[ir]), aidx[wfnsym^ir], bidx[ir])
return ci1new.reshape(fcivec_shape)
def kernel(fci, h1e, eri, norb, nelec, smult=None, idx_sym=None, ci0=None,
tol=None, lindep=None, max_cycle=None, max_space=None,
nroots=None, davidson_only=None, pspace_size=None, max_memory=None,
orbsym=None, wfnsym=None, ecore=0, transformer=None, **kwargs):
t0 = (time.process_time (), time.time ())
if 'verbose' in kwargs:
verbose = kwargs['verbose']
kwargs.pop ('verbose')
else: verbose = lib.logger.Logger (stdout=fci.stdout, verbose=fci.verbose)
if (isinstance (verbose, lib.logger.Logger) and verbose.verbose >= lib.logger.WARN) or (isinstance (verbose, int) and verbose >= lib.logger.WARN):
fci.check_sanity()
if nroots is None: nroots = fci.nroots
if pspace_size is None: pspace_size = fci.pspace_size
if davidson_only is None: davidson_only = fci.davidson_only
if transformer is None: transformer = fci.transformer
nelec = _unpack_nelec(nelec, fci.spin)
neleca, nelecb = nelec
t0 = lib.logger.timer (fci, "csf.kernel: throat-clearing", *t0)
hdiag_det = fci.make_hdiag (h1e, eri, norb, nelec)
t0 = lib.logger.timer (fci, "csf.kernel: hdiag_det", *t0)
hdiag_csf = fci.make_hdiag_csf (h1e, eri, norb, nelec, hdiag_det=hdiag_det)
t0 = lib.logger.timer (fci, "csf.kernel: hdiag_csf", *t0)
ncsf_all = count_all_csfs (norb, neleca, nelecb, smult)
if idx_sym is None:
ncsf_sym = ncsf_all
else:
ncsf_sym = np.count_nonzero (idx_sym)
nroots = min(ncsf_sym, nroots)
if nroots is not None:
assert (ncsf_sym >= nroots), "Can't find {} roots among only {} CSFs".format (nroots, ncsf_sym)
link_indexa, link_indexb = _unpack(norb, nelec, None)
na = link_indexa.shape[0]
nb = link_indexb.shape[0]
t0 = lib.logger.timer (fci, "csf.kernel: throat-clearing", *t0)
addr, h0 = fci.pspace(h1e, eri, norb, nelec, idx_sym=idx_sym, hdiag_det=hdiag_det, hdiag_csf=hdiag_csf, npsp=max(pspace_size,nroots))
lib.logger.debug (fci, 'csf.kernel: error of hdiag_csf: %s', np.amax (np.abs (hdiag_csf[addr]-np.diag (h0))))
t0 = lib.logger.timer (fci, "csf.kernel: make pspace", *t0)
if pspace_size > 0:
pw, pv = fci.eig (h0)
else:
pw = pv = None
if pspace_size >= ncsf_sym and not davidson_only:
if ncsf_sym == 1:
civec = transformer.vec_csf2det (pv[:,0].reshape (1,1))
return pw[0]+ecore, civec
elif nroots > 1:
civec = np.empty((nroots,ncsf_all))
civec[:,addr] = pv[:,:nroots].T
civec = transformer.vec_csf2det (civec)
return pw[:nroots]+ecore, [c.reshape(na,nb) for c in civec]
elif abs(pw[0]-pw[1]) > 1e-12:
civec = np.empty((ncsf_all))
civec[addr] = pv[:,0]
civec = transformer.vec_csf2det (civec)
return pw[0]+ecore, civec.reshape(na,nb)
t0 = lib.logger.timer (fci, "csf.kernel: throat-clearing", *t0)
if idx_sym is None:
precond = fci.make_precond(hdiag_csf, pw, pv, addr)
else:
addr_bool = np.zeros (ncsf_all, dtype=np.bool)
addr_bool[addr] = True
precond = fci.make_precond(hdiag_csf[idx_sym], pw, pv, addr_bool[idx_sym])
t0 = lib.logger.timer (fci, "csf.kernel: make preconditioner", *t0)
'''
fci.eci, fci.ci = \
kernel_ms1(fci, h1e, eri, norb, nelec, ci0, None,
tol, lindep, max_cycle, max_space, nroots,
davidson_only, pspace_size, ecore=ecore, **kwargs)
'''
h2e = fci.absorb_h1e(h1e, eri, norb, nelec, .5)
t0 = lib.logger.timer (fci, "csf.kernel: h2e", *t0)
def hop(x):
x_det = transformer.vec_csf2det (x)
hx = fci.contract_2e(h2e, x_det, norb, nelec, (link_indexa,link_indexb))
return transformer.vec_det2csf (hx, normalize=False).ravel ()
t0 = lib.logger.timer (fci, "csf.kernel: make hop", *t0)
if ci0 is None:
if hasattr(fci, 'get_init_guess'):
def ci0 ():
return transformer.vec_det2csf (fci.get_init_guess(norb, nelec, nroots, hdiag_csf))
else:
def ci0(): # lazy initialization to reduce memory footprint
x0 = []
for i in range(nroots):
x = np.zeros(ncsf_sym)
x[addr[i]] = 1
x0.append(x)
return x0
else:
if isinstance(ci0, np.ndarray) and ci0.size == na*nb:
ci0 = [transformer.vec_det2csf (ci0.ravel ())]
else:
nrow = len (ci0)
ci0 = np.asarray (ci0).reshape (nrow, -1, order='C')
ci0 = np.ascontiguousarray (ci0)
ci0 = transformer.vec_det2csf (ci0.ravel ())
ci0 = [c for c in ci0.reshape (nrow, -1)]
t0 = lib.logger.timer (fci, "csf.kernel: ci0 handling", *t0)
if tol is None: tol = fci.conv_tol
if lindep is None: lindep = fci.lindep
if max_cycle is None: max_cycle = fci.max_cycle
if max_space is None: max_space = fci.max_space
if max_memory is None: max_memory = fci.max_memory
tol_residual = getattr(fci, 'conv_tol_residual', None)
#with lib.with_omp_threads(fci.threads):
#e, c = lib.davidson(hop, ci0, precond, tol=fci.conv_tol, lindep=fci.lindep)
e, c = fci.eig(hop, ci0, precond, tol=tol, lindep=lindep,
max_cycle=max_cycle, max_space=max_space, nroots=nroots,
max_memory=max_memory, verbose=verbose, follow_state=True,
tol_residual=tol_residual, **kwargs)
t0 = lib.logger.timer (fci, "csf.kernel: running fci.eig", *t0)
c = transformer.vec_csf2det (c, order='C')
t0 = lib.logger.timer (fci, "csf.kernel: transforming final ci vector", *t0)
if nroots > 1:
return e+ecore, [ci.reshape(na,nb) for ci in c]
else:
return e+ecore, c.reshape(na,nb)