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lz ghf hamiltonian
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@hczhai
hczhai committed Sep 13, 2023
1 parent e4c6289 commit feee7b1
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Showing 2 changed files with 139 additions and 2 deletions.
139 changes: 138 additions & 1 deletion pyblock2/driver/core.py
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Original file line number Diff line number Diff line change
Expand Up @@ -275,7 +275,7 @@ def init_phsu2(n, twos, nh=None):
self.SX = init_phsu2
self.VectorSX = b.VectorSAny
self.VectorVectorSX = b.VectorVectorSAny
self.VectorPG = b.VectorUInt32
self.VectorPG = b.VectorInt
elif SymmetryTypes.SU2 in symm_type:
self.bs = self.bx.su2
self.bcs = self.bc.su2 if self.bc is not None else None
Expand Down Expand Up @@ -1294,6 +1294,141 @@ def deallocate(self):

return SO3Hamiltonian(self.vacuum, self.n_sites, self.orb_sym)

def get_lz_hamiltonian(self):
assert SymmetryTypes.LZ in self.symm_type
GH = self.bw.bs.GeneralHamiltonian
super_self = self
import numpy as np

class LZHamiltonian(GH):
def __init__(self, vacuum, n_sites, orb_sym):
GH.__init__(self)
self.opf = super_self.bw.bs.OperatorFunctions(super_self.bw.brs.CG())
self.vacuum = vacuum
self.n_sites = n_sites
self.orb_sym = orb_sym
self.basis = super_self.bw.brs.VectorStateInfo([
self.get_site_basis(m) for m in range(self.n_sites)
])
self.site_op_infos = super_self.bw.brs.VectorVectorPLMatInfo([
super_self.bw.brs.VectorPLMatInfo() for _ in range(self.n_sites)
])
self.site_norm_ops = super_self.bw.bs.VectorMapStrSpMat([
super_self.bw.bs.MapStrSpMat() for _ in range(self.n_sites)
])
self.init_site_ops()

def get_site_basis(self, m):
"""Single site states."""
bz = super_self.bw.brs.StateInfo()
bz.allocate(2)
bz.quanta[0] = super_self.bw.SX(0, 0)
bz.quanta[1] = super_self.bw.SX(1, self.orb_sym[m])
bz.n_states[0] = bz.n_states[1] = 1
bz.sort_states()
return bz

def init_site_ops(self):
"""Initialize operator quantum numbers at each site (site_op_infos)
and primitive (single character) site operators (site_norm_ops)."""
i_alloc = super_self.bw.b.IntVectorAllocator()
d_alloc = super_self.bw.b.DoubleVectorAllocator()
# site op infos
max_n = 10
for m in range(self.n_sites):
qs = {self.vacuum}
for n in range(-max_n, max_n + 1, 1):
for nz in range(-max_n, max_n + 1, 1):
qs.add(super_self.bw.SX(n, nz * self.orb_sym[m]))
for q in sorted(qs):
mat = super_self.bw.brs.SparseMatrixInfo(i_alloc)
mat.initialize(self.basis[m], self.basis[m], q, q.is_fermion)
self.site_op_infos[m].append((q, mat))

# prim ops
for m in range(self.n_sites):

# ident
mat = super_self.bw.bs.SparseMatrix(d_alloc)
info = self.find_site_op_info(m, super_self.bw.SX(0, 0))
mat.allocate(info)
mat[info.find_state(super_self.bw.SX(0, 0))] = np.array([1.0])
mat[info.find_state(super_self.bw.SX(1, self.orb_sym[m]))] = np.array([1.0])
self.site_norm_ops[m][""] = mat

# C
mat = super_self.bw.bs.SparseMatrix(d_alloc)
info = self.find_site_op_info(m, super_self.bw.SX(1, self.orb_sym[m]))
mat.allocate(info)
mat[info.find_state(super_self.bw.SX(0, 0))] = np.array([1.0])
self.site_norm_ops[m]["C"] = mat

# D
mat = super_self.bw.bs.SparseMatrix(d_alloc)
info = self.find_site_op_info(m, super_self.bw.SX(-1, -self.orb_sym[m]))
mat.allocate(info)
mat[info.find_state(super_self.bw.SX(1, self.orb_sym[m]))] = np.array([1.0])
self.site_norm_ops[m]["D"] = mat

def get_site_string_op(self, m, expr):
"""Construct longer site operators from primitive ones."""
d_alloc = super_self.bw.b.DoubleVectorAllocator()
if expr in self.site_norm_ops[m]:
return self.site_norm_ops[m][expr]
a = self.get_site_string_op(m, expr[:1])
b = self.get_site_string_op(m, expr[1:])
dq = a.info.delta_quantum + b.info.delta_quantum
r = super_self.bw.bs.SparseMatrix(d_alloc)
r.allocate(self.find_site_op_info(m, dq))
self.opf.product(0, a, b, r)
self.site_norm_ops[m][expr] = r
return r

def init_string_quanta(self, exprs, term_l, left_vacuum):
from itertools import accumulate
qs = {
'': super_self.bw.SX(0, 0),
'C': super_self.bw.SX(1, 0),
'D': super_self.bw.SX(-1, 0),
}
return super_self.bw.VectorVectorSX([super_self.bw.VectorSX(list(accumulate(
[qs['']] + [qs[x] for x in expr], lambda x, y: x + y)))
for expr in exprs
])

def get_string_quanta(self, ref, expr, idxs, k):
"""Quantum number for string operators (orbital dependent part)."""
l, r = ref[k], ref[-1] - ref[k]
for j, (ex, ix) in enumerate(zip(expr, idxs)):
ipg = self.orb_sym[ix]
if j < k:
l.values[1] += ipg if ex == 'C' else -ipg
else:
r.values[1] += ipg if ex == 'C' else -ipg
return l, r

def get_string_quantum(self, expr, idxs):
"""Total quantum number for a string operator."""
qs = lambda ix: {
'': super_self.bw.SX(0, 0),
'C': super_self.bw.SX(1, self.orb_sym[ix]),
'D': super_self.bw.SX(-1, -self.orb_sym[ix]),
}
return sum([qs(0)['']] + [qs(ix)[ex] for ex, ix in zip(expr, idxs)])

def deallocate(self):
"""Release memory."""
for ops in self.site_norm_ops:
for p in ops.values():
p.deallocate()
for infos in self.site_op_infos:
for _, p in infos:
p.deallocate()
for bz in self.basis:
bz.deallocate()

return LZHamiltonian(self.vacuum, self.n_sites, self.orb_sym)

def write_fcidump(self, h1e, g2e, ecore=0, filename=None, h1e_symm=False, pg="d2h"):
bw = self.bw
import numpy as np
Expand Down Expand Up @@ -4463,6 +4598,8 @@ def __init__(self, bw=None):
self.data.elem_type = bw.b.ElemOpTypes.SGF
elif SymmetryTypes.SGB in bw.symm_type:
self.data.elem_type = bw.b.ElemOpTypes.SGB
else:
self.data.elem_type = bw.b.ElemOpTypes.SGF
self.data.const_e = 0.0
self.bw = bw

Expand Down
2 changes: 1 addition & 1 deletion src/core/symmetry.hpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -58,7 +58,7 @@ inline int32_t operator-(SAnySymmTypes a, SAnySymmTypes b) {
template <int8_t L = 6> struct SAnyT {
const static int8_t ll = L;
typedef void is_sany_t;
typedef uint32_t pg_t;
typedef int pg_t;
array<SAnySymmTypes, L> types;
array<int32_t, L> values;
static array<int32_t, L> invalid_init() {
Expand Down

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