core driver: multiply

pyblock2/driver/core.py

@@ -382,6 +382,9 @@ def get_conventional_qc_mpo(self, fcidump):
  mpo = bw.bs.ParallelMPO(mpo, self.prule)
  return mpo
 
+ def get_identity_mpo(self):
+ return self.get_mpo(self.expr_builder().add_term("", [], 1.0).finalize())
+
  def get_qc_mpo(self, h1e, g2e, ecore=0, para_type=None, reorder=None, iprint=1):
  import numpy as np
 
@@ -888,17 +891,23 @@ def split_mps(self, ket, iroot, tag):
  iket = self.adjust_mps(iket)[0]
  return iket
 
- def multiply(self, bra, mpo, ket, n_sweeps=10, tol=1e-8, bond_dims=None, iprint=0):
+ def multiply(self, bra, mpo, ket, n_sweeps=10, tol=1e-8, bond_dims=None,
+ bra_bond_dims=None, cutoff=1E-24, iprint=0):
  bw = self.bw
+ if bra.info.tag == ket.info.tag:
+ raise RuntimeError("Same tag for bra and ket!!")
  if bond_dims is None:
  bond_dims = [ket.info.bond_dim]
+ if bra_bond_dims is None:
+ bra_bond_dims = [bra.info.bond_dim]
  self.align_mps_center(bra, ket)
  me = bw.bs.MovingEnvironment(mpo, bra, ket, "MULT")
  me.delayed_contraction = bw.b.OpNamesSet.normal_ops()
  me.cached_contraction = True
  me.init_environments(iprint >= 3)
- cps = bw.bs.Linear(me, bw.b.VectorUBond(bond_dims), bw.b.VectorUBond(bond_dims))
+ cps = bw.bs.Linear(me, bw.b.VectorUBond(bra_bond_dims), bw.b.VectorUBond(bond_dims))
  cps.iprint = iprint
+ cps.cutoff = cutoff
  norm = cps.solve(n_sweeps, ket.center == 0, tol)
  if self.mpi is not None:
  self.mpi.barrier()