def des_b(ci0, norb, nelec, ap_id):
r'''Construct (N-1)-electron wavefunction by removing a beta electron from
N-electron wavefunction.
Args:
ci0 : 2D array
CI coefficients, row for alpha strings and column for beta strings.
norb : int
Number of orbitals.
nelec : int or 2-item list
Number of electrons, or 2-item list for (alpha, beta) electrons
ap_id : int
Orbital index (0-based), for the annihilation operator
Returns:
2D array, row for alpha strings and column for beta strings. Note it
has different number of columns to the input CI coefficients.
'''
if isinstance(nelec, (int, numpy.integer)):
neleca = nelecb = nelec // 2
else:
neleca, nelecb = nelec
des_index = cistring.gen_des_str_index(range(norb), nelecb)
nb_ci1 = cistring.num_strings(norb, nelecb-1)
ci1 = numpy.zeros((ci0.shape[0], nb_ci1))
entry_has_ap = (des_index[:,:,0] == ap_id)
addr_ci0 = numpy.any(entry_has_ap, axis=1)
addr_ci1 = des_index[entry_has_ap,2]
sign = des_index[entry_has_ap,3]
# This sign prefactor accounts for interchange of operators with alpha and beta spins
if neleca % 2 == 1:
sign *= -1
ci1[:,addr_ci1] = ci0[:,addr_ci0] * sign
return ci1
def _make_rdm2_abba(fcivec, norb, nelec):
if isinstance(nelec, (int, numpy.integer)):
neleca = nelecb = nelec // 2
else:
neleca, nelecb = nelec
if nelecb == norb or neleca == 0: # no intermediate determinants
return numpy.zeros((norb,norb,norb,norb))
acre_index = cistring.gen_cre_str_index(range(norb), neleca-1)
bdes_index = cistring.gen_des_str_index(range(norb), nelecb+1)
instra = cistring.num_strings(norb, neleca-1)
nb = cistring.num_strings(norb, nelecb)
dm1 = numpy.empty((norb,norb))
dm2 = numpy.empty((norb,norb,norb,norb))
fn = _ctypes.dlsym(librdm._handle, 'FCIdm2_abba_kern')
librdm.FCIspindm12_drv(ctypes.c_void_p(fn),
dm1.ctypes.data_as(ctypes.c_void_p),
dm2.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb),
ctypes.c_int(instra), ctypes.c_int(nb),
ctypes.c_int(neleca), ctypes.c_int(nelecb),
acre_index.ctypes.data_as(ctypes.c_void_p),
bdes_index.ctypes.data_as(ctypes.c_void_p))
return dm2
def test_gen_des_str_index(self):
idx = cistring.gen_des_str_index(range(4), 2)
idx0 = [[[ 0, 0, 1,-1], [ 0, 1, 0, 1]],
[[ 0, 0, 2,-1], [ 0, 2, 0, 1]],
[[ 0, 1, 2,-1], [ 0, 2, 1, 1]],
[[ 0, 0, 3,-1], [ 0, 3, 0, 1]],
[[ 0, 1, 3,-1], [ 0, 3, 1, 1]],
[[ 0, 2, 3,-1], [ 0, 3, 2, 1]]],
self.assertTrue(numpy.allclose(idx, idx0))
def test_gen_des_str_index(self):
idx = cistring.gen_des_str_index(range(4), 2)
idx0 = [[[ 0, 0, 1,-1], [ 0, 1, 0, 1]],
[[ 0, 0, 2,-1], [ 0, 2, 0, 1]],
[[ 0, 1, 2,-1], [ 0, 2, 1, 1]],
[[ 0, 0, 3,-1], [ 0, 3, 0, 1]],
[[ 0, 1, 3,-1], [ 0, 3, 1, 1]],
[[ 0, 2, 3,-1], [ 0, 3, 2, 1]]],
self.assertTrue(numpy.allclose(idx, idx0))
def des_b(ci0, norb, nelec, ap_id):
if isinstance(nelec, (int, numpy.integer)):
neleca = nelecb = nelec // 2
else:
neleca, nelecb = nelec
des_index = cistring.gen_des_str_index(range(norb), nelecb)
nb_ci1 = cistring.num_strings(norb, nelecb-1)
ci1 = numpy.zeros((ci0.shape[0], nb_ci1))
entry_has_ap = (des_index[:,:,0] == ap_id)
addr_ci0 = numpy.any(entry_has_ap, axis=1)
addr_ci1 = des_index[entry_has_ap,2]
sign = des_index[entry_has_ap,3]
ci1[:,addr_ci1] = ci0[:,addr_ci0] * sign
return ci1
def des_a(ci0, norb, nelec, ap_id):
if isinstance(nelec, (int, numpy.integer)):
neleca = nelecb = nelec // 2
else:
neleca, nelecb = nelec
des_index = cistring.gen_des_str_index(range(norb), neleca)
na_ci1 = cistring.num_strings(norb, neleca-1)
ci1 = numpy.zeros((na_ci1, ci0.shape[1]))
entry_has_ap = (des_index[:,:,0] == ap_id)
addr_ci0 = numpy.any(entry_has_ap, axis=1)
addr_ci1 = des_index[entry_has_ap,2]
sign = des_index[entry_has_ap,3]
#print(addr_ci0)
#print(addr_ci1)
ci1[addr_ci1] = sign.reshape(-1,1) * ci0[addr_ci0]
return ci1
def des_a(ci0, norb, neleca_nelecb, ap_id):
r'''Construct (N-1)-electron wavefunction by removing an alpha electron from
the N-electron wavefunction.
... math::
|N-1\rangle = \hat{a}_p |N\rangle
Args:
ci0 : 2D array
CI coefficients, row for alpha strings and column for beta strings.
norb : int
Number of orbitals.
(neleca,nelecb) : (int,int)
Number of (alpha, beta) electrons of the input CI function
ap_id : int
Orbital index (0-based), for the annihilation operator
Returns:
2D array, row for alpha strings and column for beta strings. Note it
has different number of rows to the input CI coefficients
'''
neleca, nelecb = neleca_nelecb
if ci0.ndim == 1:
ci0 = ci0.reshape(cistring.num_strings(norb, neleca),
cistring.num_strings(norb, nelecb))
if neleca <= 0:
return numpy.zeros((0, ci0.shape[1]))
des_index = cistring.gen_des_str_index(range(norb), neleca)
na_ci1 = cistring.num_strings(norb, neleca-1)
ci1 = numpy.zeros((na_ci1, ci0.shape[1]))
entry_has_ap = (des_index[:,:,1] == ap_id)
addr_ci0 = numpy.any(entry_has_ap, axis=1)
addr_ci1 = des_index[entry_has_ap,2]
sign = des_index[entry_has_ap,3]
#print(addr_ci0)
#print(addr_ci1)
ci1[addr_ci1] = sign.reshape(-1,1) * ci0[addr_ci0]
return ci1
def des_a(ci0, norb, neleca_nelecb, ap_id):
r'''Construct (N-1)-electron wavefunction by removing an alpha electron from
the N-electron wavefunction.
... math::
|N-1\rangle = \hat{a}_p |N\rangle
Args:
ci0 : 2D array
CI coefficients, row for alpha strings and column for beta strings.
norb : int
Number of orbitals.
(neleca,nelecb) : (int,int)
Number of (alpha, beta) electrons of the input CI function
ap_id : int
Orbital index (0-based), for the annihilation operator
Returns:
2D array, row for alpha strings and column for beta strings. Note it
has different number of rows to the input CI coefficients
'''
neleca, nelecb = neleca_nelecb
if ci0.ndim == 1:
ci0 = ci0.reshape(cistring.num_strings(norb, neleca),
cistring.num_strings(norb, nelecb))
if neleca <= 0:
return numpy.zeros((0, ci0.shape[1]))
des_index = cistring.gen_des_str_index(range(norb), neleca)
na_ci1 = cistring.num_strings(norb, neleca - 1)
ci1 = numpy.zeros((na_ci1, ci0.shape[1]))
entry_has_ap = (des_index[:, :, 1] == ap_id)
addr_ci0 = numpy.any(entry_has_ap, axis=1)
addr_ci1 = des_index[entry_has_ap, 2]
sign = des_index[entry_has_ap, 3]
#print(addr_ci0)
#print(addr_ci1)
ci1[addr_ci1] = sign.reshape(-1, 1) * ci0[addr_ci0]
return ci1
def des_a(ci0, norb, nelec, ap_id):
r'''Construct (N-1)-electron wavefunction by removing an alpha electron from
the N-electron wavefunction.
... math::
|N-1\rangle = \hat{a}_p |N\rangle
Args:
ci0 : 2D array
CI coefficients, row for alpha strings and column for beta strings.
norb : int
Number of orbitals.
nelec : int or 2-item list
Number of electrons, or 2-item list for (alpha, beta) electrons
ap_id : int
Orbital index (0-based), for the annihilation operator
Returns:
2D array, row for alpha strings and column for beta strings. Note it
has different number of rows to the input CI coefficients
'''
if isinstance(nelec, (int, numpy.integer)):
neleca = nelecb = nelec // 2
else:
neleca, nelecb = nelec
des_index = cistring.gen_des_str_index(range(norb), neleca)
na_ci1 = cistring.num_strings(norb, neleca-1)
ci1 = numpy.zeros((na_ci1, ci0.shape[1]))
entry_has_ap = (des_index[:,:,0] == ap_id)
addr_ci0 = numpy.any(entry_has_ap, axis=1)
addr_ci1 = des_index[entry_has_ap,2]
sign = des_index[entry_has_ap,3]
#print(addr_ci0)
#print(addr_ci1)
ci1[addr_ci1] = sign.reshape(-1,1) * ci0[addr_ci0]
return ci1
def _make_rdm2_abba(fcivec, norb, nelec):
fcivec = numpy.asarray(fcivec, order='C')
neleca, nelecb = _unpack_nelec(nelec)
if nelecb == norb or neleca == 0: # no intermediate determinants
return numpy.zeros((norb, norb, norb, norb))
acre_index = cistring.gen_cre_str_index(range(norb), neleca - 1)
bdes_index = cistring.gen_des_str_index(range(norb), nelecb + 1)
instra = cistring.num_strings(norb, neleca - 1)
nb = cistring.num_strings(norb, nelecb)
dm1 = numpy.empty((norb, norb))
dm2 = numpy.empty((norb, norb, norb, norb))
librdm.FCIspindm12_drv(librdm.FCIdm2_abba_kern,
dm1.ctypes.data_as(ctypes.c_void_p),
dm2.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb), ctypes.c_int(instra),
ctypes.c_int(nb), ctypes.c_int(neleca),
ctypes.c_int(nelecb),
acre_index.ctypes.data_as(ctypes.c_void_p),
bdes_index.ctypes.data_as(ctypes.c_void_p))
return dm2
def _make_rdm2_abba(fcivec, norb, nelec):
fcivec = numpy.asarray(fcivec, order='C')
neleca, nelecb = _unpack_nelec(nelec)
if nelecb == norb or neleca == 0: # no intermediate determinants
return numpy.zeros((norb,norb,norb,norb))
acre_index = cistring.gen_cre_str_index(range(norb), neleca-1)
bdes_index = cistring.gen_des_str_index(range(norb), nelecb+1)
instra = cistring.num_strings(norb, neleca-1)
nb = cistring.num_strings(norb, nelecb)
dm1 = numpy.empty((norb,norb))
dm2 = numpy.empty((norb,norb,norb,norb))
librdm.FCIspindm12_drv(librdm.FCIdm2_abba_kern,
dm1.ctypes.data_as(ctypes.c_void_p),
dm2.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb),
ctypes.c_int(instra), ctypes.c_int(nb),
ctypes.c_int(neleca), ctypes.c_int(nelecb),
acre_index.ctypes.data_as(ctypes.c_void_p),
bdes_index.ctypes.data_as(ctypes.c_void_p))
return dm2
def _make_rdm2_baab(fcivec, norb, nelec):
fcivec = numpy.asarray(fcivec, order='C')
neleca, nelecb = _unpack(nelec)
if neleca == norb or nelecb == 0: # no intermediate determinants
return numpy.zeros((norb,norb,norb,norb))
ades_index = cistring.gen_des_str_index(range(norb), neleca+1)
bcre_index = cistring.gen_cre_str_index(range(norb), nelecb-1)
instra = cistring.num_strings(norb, neleca+1)
nb = cistring.num_strings(norb, nelecb)
dm1 = numpy.empty((norb,norb))
dm2 = numpy.empty((norb,norb,norb,norb))
fn = _ctypes.dlsym(librdm._handle, 'FCIdm2_baab_kern')
librdm.FCIspindm12_drv(ctypes.c_void_p(fn),
dm1.ctypes.data_as(ctypes.c_void_p),
dm2.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb),
ctypes.c_int(instra), ctypes.c_int(nb),
ctypes.c_int(neleca), ctypes.c_int(nelecb),
ades_index.ctypes.data_as(ctypes.c_void_p),
bcre_index.ctypes.data_as(ctypes.c_void_p))
return dm2
def des_b(ci0, norb, neleca_nelecb, ap_id):
r'''Construct (N-1)-electron wavefunction by removing a beta electron from
N-electron wavefunction.
Args:
ci0 : 2D array
CI coefficients, row for alpha strings and column for beta strings.
norb : int
Number of orbitals.
(neleca,nelecb) : (int,int)
Number of (alpha, beta) electrons of the input CI function
ap_id : int
Orbital index (0-based), for the annihilation operator
Returns:
2D array, row for alpha strings and column for beta strings. Note it
has different number of columns to the input CI coefficients.
'''
neleca, nelecb = neleca_nelecb
if ci0.ndim == 1:
ci0 = ci0.reshape(cistring.num_strings(norb, neleca),
cistring.num_strings(norb, nelecb))
if nelecb <= 0:
return numpy.zeros((ci0.shape[0], 0))
des_index = cistring.gen_des_str_index(range(norb), nelecb)
nb_ci1 = cistring.num_strings(norb, nelecb-1)
ci1 = numpy.zeros((ci0.shape[0], nb_ci1))
entry_has_ap = (des_index[:,:,1] == ap_id)
addr_ci0 = numpy.any(entry_has_ap, axis=1)
addr_ci1 = des_index[entry_has_ap,2]
sign = des_index[entry_has_ap,3]
# This sign prefactor accounts for interchange of operators with alpha and beta spins
if neleca % 2 == 1:
sign *= -1
ci1[:,addr_ci1] = ci0[:,addr_ci0] * sign
return ci1
def des_b(ci0, norb, neleca_nelecb, ap_id):
r'''Construct (N-1)-electron wavefunction by removing a beta electron from
N-electron wavefunction.
Args:
ci0 : 2D array
CI coefficients, row for alpha strings and column for beta strings.
norb : int
Number of orbitals.
(neleca,nelecb) : (int,int)
Number of (alpha, beta) electrons of the input CI function
ap_id : int
Orbital index (0-based), for the annihilation operator
Returns:
2D array, row for alpha strings and column for beta strings. Note it
has different number of columns to the input CI coefficients.
'''
neleca, nelecb = neleca_nelecb
if ci0.ndim == 1:
ci0 = ci0.reshape(cistring.num_strings(norb, neleca),
cistring.num_strings(norb, nelecb))
if nelecb <= 0:
return numpy.zeros((ci0.shape[0], 0))
des_index = cistring.gen_des_str_index(range(norb), nelecb)
nb_ci1 = cistring.num_strings(norb, nelecb - 1)
ci1 = numpy.zeros((ci0.shape[0], nb_ci1))
entry_has_ap = (des_index[:, :, 1] == ap_id)
addr_ci0 = numpy.any(entry_has_ap, axis=1)
addr_ci1 = des_index[entry_has_ap, 2]
sign = des_index[entry_has_ap, 3]
# This sign prefactor accounts for interchange of operators with alpha and beta spins
if neleca % 2 == 1:
sign *= -1
ci1[:, addr_ci1] = ci0[:, addr_ci0] * sign
return ci1