def des_des_linkstr(strs, norb, nelec):
inter = []
for str0 in strs:
occ = [i for i in range(norb) if str0 & (1 << i)]
for i1, i in enumerate(occ):
for j in occ[:i1]:
inter.append(str0 ^ (1 << i) ^ (1 << j))
inter = sorted(set(inter))
addrs = dict(zip(strs, range(len(strs))))
nvir = norb - nelec + 2
link_index = numpy.zeros((len(inter), nvir * nvir, 4), dtype=int)
link_index[:, :, 0] = -1
for i1, str1 in enumerate(inter):
vir = [i for i in range(norb) if not str1 & (1 << i)]
k = 0
for i in vir:
for j in vir:
str0 = str1 | (1 << i) | (1 << j)
if i != j and str0 in addrs:
# from intermediate str1, create i, create j -> str0
# (str1 = des_i des_j str0)
# [cre_j, cre_i, targetddress, parity]
sign = cistring.cre_sign(i, str1)
sign *= cistring.cre_sign(j, str1 | (1 << i))
link_index[i1, k] = (i, j, addrs[str0], sign)
k += 1
return link_index
def des_des_linkstr(strs, norb, nelec):
inter = []
for str0 in strs:
occ = [i for i in range(norb) if str0 & (1 << i)]
for i1, i in enumerate(occ):
for j in occ[:i1]:
inter.append(str0 ^ (1 << i) ^ (1 << j))
inter = sorted(set(inter))
addrs = dict(zip(strs, range(len(strs))))
nvir = norb - nelec + 2
link_index = numpy.zeros((len(inter), nvir * nvir, 4), dtype=int)
link_index[:, :, 0] = -1
for i1, str1 in enumerate(inter):
vir = [i for i in range(norb) if not str1 & (1 << i)]
k = 0
for i in vir:
for j in vir:
str0 = str1 | (1 << i) | (1 << j)
if i != j and str0 in addrs:
# from intermediate str1, create i, create j -> str0
# (str1 = des_i des_j str0)
# [cre_j, cre_i, targetddress, parity]
sign = cistring.cre_sign(i, str1)
sign *= cistring.cre_sign(j, str1 | (1 << i))
link_index[i1, k] = (i, j, addrs[str0], sign)
k += 1
return link_index
def des_des_linkstr_tril(strs, norb, nelec):
'''Given intermediates, the link table to generate input strs
'''
inter = []
for str0 in strs:
occ = [i for i in range(norb) if str0 & (1 << i)]
for i1, i in enumerate(occ):
for j in occ[:i1]:
inter.append(str0 ^ (1 << i) ^ (1 << j))
inter = sorted(set(inter))
addrs = dict(zip(strs, range(len(strs))))
nvir = norb - nelec + 2
link_index = numpy.zeros((len(inter), nvir * nvir, 4), dtype=numpy.int32)
for i0, str1 in enumerate(inter):
vir = [i for i in range(norb) if not str1 & (1 << i)]
k = 0
for i1, i in enumerate(vir):
for j in vir[:i1]:
str0 = str1 | (1 << i) | (1 << j)
if str0 in addrs:
# from intermediate str1(i0), create i, create j -> str0
# (str1 = des_i des_j str0)
# [cre_j, cre_i, targetddress, parity]
sign = cistring.cre_sign(i, str1)
sign *= cistring.cre_sign(j, str1 | (1 << i))
link_index[i0, k] = (i * (i - 1) // 2 + j, 0, addrs[str0],
sign)
k += 1
return link_index
def des_des_linkstr_tril(strs, norb, nelec):
'''Given intermediates, the link table to generate input strs
'''
inter = []
for str0 in strs:
occ = [i for i in range(norb) if str0 & (1<<i)]
for i1, i in enumerate(occ):
for j in occ[:i1]:
inter.append(str0 ^ (1<<i) ^ (1<<j))
inter = sorted(set(inter))
addrs = dict(zip(strs, range(len(strs))))
nvir = norb - nelec + 2
link_index = numpy.zeros((len(inter),nvir*nvir,4), dtype=numpy.int32)
for i0, str1 in enumerate(inter):
vir = [i for i in range(norb) if not str1 & (1<<i)]
k = 0
for i1, i in enumerate(vir):
for j in vir[:i1]:
str0 = str1 | (1<<i) | (1<<j)
if str0 in addrs:
# from intermediate str1(i0), create i, create j -> str0
# (str1 = des_i des_j str0)
# [cre_j, cre_i, targetddress, parity]
sign = cistring.cre_sign(i, str1)
sign*= cistring.cre_sign(j, str1|(1<<i))
link_index[i0,k] = (i*(i-1)//2+j, 0, addrs[str0], sign)
k += 1
return link_index
def gen_des_linkstr(strs, norb, nelec):
'''Given intermediates, the link table to generate input strs
'''
if nelec < 1:
return None
inter = []
for str0 in strs:
occ = [i for i in range(norb) if str0 & (1 << i)]
for i in occ:
inter.append(str0 ^ (1 << i))
inter = sorted(set(inter))
addrs = dict(zip(strs, range(len(strs))))
nvir = norb - nelec + 1
link_index = numpy.zeros((len(inter), nvir, 4), dtype=numpy.int32)
for i1, str1 in enumerate(inter):
vir = [i for i in range(norb) if not str1 & (1 << i)]
k = 0
for i in vir:
str0 = str1 | (1 << i)
if str0 in addrs:
sign = cistring.cre_sign(i, str1)
link_index[i1, k] = (0, i, addrs[str0], sign)
k += 1
return link_index
def gen_des_linkstr(strs, norb, nelec):
'''Given intermediates, the link table to generate input strs
'''
if nelec < 1:
return None
inter = []
for str0 in strs:
occ = [i for i in range(norb) if str0 & (1<<i)]
for i in occ:
inter.append(str0 ^ (1<<i))
inter = sorted(set(inter))
addrs = dict(zip(strs, range(len(strs))))
nvir = norb - nelec + 1
link_index = numpy.zeros((len(inter),nvir,4), dtype=numpy.int32)
for i1, str1 in enumerate(inter):
vir = [i for i in range(norb) if not str1 & (1<<i)]
k = 0
for i in vir:
str0 = str1 | (1<<i)
if str0 in addrs:
sign = cistring.cre_sign(i, str1)
link_index[i1,k] = (0, i, addrs[str0], sign)
k += 1
return link_index
