def contract_2e(eri, fcivec, norb, nelec, link_index=None, orbsym=[]):
assert(fcivec.flags.c_contiguous)
if not list(orbsym):
return direct_spin0.contract_2e(eri, fcivec, norb, nelec, link_index)
eri = pyscf.ao2mo.restore(4, eri, norb)
if link_index is None:
if isinstance(nelec, (int, numpy.integer)):
neleca = nelec//2
else:
neleca, nelecb = nelec
assert(neleca == nelecb)
link_index = cistring.gen_linkstr_index_trilidx(range(norb), neleca)
na,nlink,_ = link_index.shape
ci1 = numpy.empty((na,na))
eri, link_index, dimirrep = \
direct_spin1_symm.reorder4irrep(eri, norb, link_index, orbsym)
dimirrep = numpy.array(dimirrep, dtype=numpy.int32)
libfci.FCIcontract_2e_spin0_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(nlink),
link_index.ctypes.data_as(ctypes.c_void_p),
dimirrep.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(len(dimirrep)))
return pyscf.lib.transpose_sum(ci1, inplace=True)
def contract_2e(eri,
fcivec,
norb,
nelec,
link_index=None,
orbsym=None,
wfnsym=0):
if orbsym is None:
return direct_spin0.contract_2e(eri, fcivec, norb, nelec, link_index)
eri = ao2mo.restore(4, eri, norb)
neleca, nelecb = direct_spin1._unpack_nelec(nelec)
assert (neleca == nelecb)
link_indexa = direct_spin0._unpack(norb, nelec, link_index)
na, nlinka = link_indexa.shape[:2]
eri_irs, rank_eri, irrep_eri = direct_spin1_symm.reorder_eri(
eri, norb, orbsym)
strsa = numpy.asarray(cistring.gen_strings4orblist(range(norb), neleca))
aidx, link_indexa = direct_spin1_symm.gen_str_irrep(
strsa, orbsym, link_indexa, 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])
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, na), order='C')
ci1new = numpy.zeros_like(fcivec)
nas = (ctypes.c_int * TOTIRREPS)(*[x.size for x in aidx])
ci0 = []
ci1 = []
for ir in range(TOTIRREPS):
ma, mb = aidx[ir].size, aidx[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], aidx[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, nas,
ctypes.c_int(nlinka), ctypes.c_int(nlinka),
linka_ptr, linka_ptr, dimirrep,
ctypes.c_int(wfnsym))
for ir in range(TOTIRREPS):
if ci0[ir].size > 0:
lib.takebak_2d(ci1new, ci1[ir], aidx[ir], aidx[wfnsym ^ ir])
return lib.transpose_sum(ci1new, inplace=True).reshape(fcivec_shape)
def contract_2e(eri, fcivec, norb, nelec, link_index=None, orbsym=None, wfnsym=0):
if orbsym is None:
return direct_spin0.contract_2e(eri, fcivec, norb, nelec, link_index)
eri = ao2mo.restore(4, eri, norb)
neleca, nelecb = direct_spin1._unpack_nelec(nelec)
assert(neleca == nelecb)
link_indexa = direct_spin0._unpack(norb, nelec, link_index)
na, nlinka = link_indexa.shape[:2]
eri_irs, rank_eri, irrep_eri = direct_spin1_symm.reorder_eri(eri, norb, orbsym)
totirrep = len(eri_irs)
strsa = numpy.asarray(cistring.gen_strings4orblist(range(norb), neleca))
aidx, link_indexa = direct_spin1_symm.gen_str_irrep(strsa, orbsym, link_indexa,
rank_eri, irrep_eri, totirrep)
Tirrep = ctypes.c_void_p*totirrep
linka_ptr = Tirrep(*[x.ctypes.data_as(ctypes.c_void_p) for x in link_indexa])
eri_ptrs = Tirrep(*[x.ctypes.data_as(ctypes.c_void_p) for x in eri_irs])
dimirrep = (ctypes.c_int*totirrep)(*[x.shape[0] for x in eri_irs])
fcivec_shape = fcivec.shape
fcivec = fcivec.reshape((na,na), order='C')
ci1new = numpy.zeros_like(fcivec)
nas = (ctypes.c_int*8)(*[x.size for x in aidx])
ci0 = []
ci1 = []
for ir in range(totirrep):
ma, mb = aidx[ir].size, aidx[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], aidx[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, nas,
ctypes.c_int(nlinka), ctypes.c_int(nlinka),
linka_ptr, linka_ptr, dimirrep,
ctypes.c_int(totirrep), ctypes.c_int(wfnsym))
for ir in range(totirrep):
if ci0[ir].size > 0:
lib.takebak_2d(ci1new, ci1[ir], aidx[ir], aidx[wfnsym^ir])
return lib.transpose_sum(ci1new, inplace=True).reshape(fcivec_shape)
def contract_2e(eri, fcivec, norb, nelec, link_index=None, orbsym=None):
fcivec = numpy.asarray(fcivec, order='C')
if orbsym is None:
return direct_spin0.contract_2e(eri, fcivec, norb, nelec, link_index)
eri = pyscf.ao2mo.restore(4, eri, norb)
link_index = direct_spin0._unpack(norb, nelec, link_index)
na, nlink = link_index.shape[:2]
assert (fcivec.size == na**2)
ci1 = numpy.empty((na, na))
eri, link_index, dimirrep = \
direct_spin1_symm.reorder4irrep(eri, norb, link_index, orbsym)
dimirrep = numpy.array(dimirrep, dtype=numpy.int32)
libfci.FCIcontract_2e_spin0_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(nlink),
link_index.ctypes.data_as(ctypes.c_void_p),
dimirrep.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(len(dimirrep)))
return pyscf.lib.transpose_sum(ci1, inplace=True).reshape(fcivec.shape)
def contract_2e(eri, fcivec, norb, nelec, link_index=None, orbsym=[]):
fcivec = numpy.asarray(fcivec, order='C')
if not list(orbsym):
return direct_spin0.contract_2e(eri, fcivec, norb, nelec, link_index)
eri = pyscf.ao2mo.restore(4, eri, norb)
link_index = direct_spin0._unpack(norb, nelec, link_index)
na, nlink = link_index.shape[:2]
assert(fcivec.size == na**2)
ci1 = numpy.empty((na,na))
eri, link_index, dimirrep = \
direct_spin1_symm.reorder4irrep(eri, norb, link_index, orbsym)
dimirrep = numpy.array(dimirrep, dtype=numpy.int32)
libfci.FCIcontract_2e_spin0_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(nlink),
link_index.ctypes.data_as(ctypes.c_void_p),
dimirrep.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(len(dimirrep)))
return pyscf.lib.transpose_sum(ci1, inplace=True).reshape(fcivec.shape)
norb = m.mo_coeff.shape[1]
nelec = mol.nelectron
h1e = reduce(numpy.dot, (m.mo_coeff.T, scf.hf.get_hcore(mol), m.mo_coeff))
eri = ao2mo.incore.full(m._eri, m.mo_coeff)
numpy.random.seed(1)
na = cistring.num_strings(norb, nelec//2)
fcivec = numpy.random.random((na,na))
fcivec = fcivec + fcivec.T
orbsym = symm.label_orb_symm(mol, mol.irrep_id, mol.symm_orb, m.mo_coeff)
print(numpy.allclose(orbsym, [0, 0, 2, 0, 3, 0, 2]))
cis = FCISolver(mol)
cis.orbsym = cis.orbsym
ci1 = cis.contract_2e(eri, fcivec, norb, nelec)
ci1ref = direct_spin0.contract_2e(eri, fcivec, norb, nelec)
print(numpy.allclose(ci1ref, ci1))
mol.atom = [['H', (0, 0, i)] for i in range(8)]
mol.basis = {'H': 'sto-3g'}
mol.symmetry = True
mol.build()
m = scf.RHF(mol)
ehf = m.scf()
norb = m.mo_coeff.shape[1]
nelec = mol.nelectron
eri = ao2mo.incore.full(m._eri, m.mo_coeff)
na = cistring.num_strings(norb, nelec//2)
fcivec = numpy.random.random((na,na))
fcivec = fcivec + fcivec.T
norb = m.mo_coeff.shape[1]
nelec = mol.nelectron
h1e = reduce(numpy.dot, (m.mo_coeff.T, scf.hf.get_hcore(mol), m.mo_coeff))
eri = ao2mo.incore.full(m._eri, m.mo_coeff)
numpy.random.seed(1)
na = cistring.num_strings(norb, nelec // 2)
fcivec = numpy.random.random((na, na))
fcivec = fcivec + fcivec.T
orbsym = symm.label_orb_symm(mol, mol.irrep_id, mol.symm_orb, m.mo_coeff)
print(numpy.allclose(orbsym, [0, 0, 2, 0, 3, 0, 2]))
cis = FCISolver(mol)
cis.orbsym = orbsym
fcivec = addons.symmetrize_wfn(fcivec, norb, nelec, cis.orbsym, wfnsym=0)
ci1 = cis.contract_2e(eri, fcivec, norb, nelec)
ci1ref = direct_spin0.contract_2e(eri, fcivec, norb, nelec)
print(numpy.allclose(ci1ref, ci1))
e = cis.kernel(h1e,
eri,
norb,
nelec,
ecore=m.energy_nuc(),
davidson_only=True)[0]
print(e, e - -75.012647118991595)
mol.atom = [['H', (0, 0, i)] for i in range(8)]
mol.basis = {'H': 'sto-3g'}
mol.symmetry = True
mol.build()
m = scf.RHF(mol)
ehf = m.scf()
