revert msd init walker, input walker specifically in example

JoonhoLee-Group · Dec 5, 2024 · a24ff20 · a24ff20
1 parent 5723138
commit a24ff20
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Showing 2 changed files with 22 additions and 6 deletions.
diff --git a/examples/02-multi_determinant/run_afqmc.py b/examples/02-multi_determinant/run_afqmc.py
@@ -11,6 +11,8 @@
 from ipie.systems.generic import Generic
 from ipie.trial_wavefunction.particle_hole import ParticleHole
 from ipie.utils.from_pyscf import gen_ipie_input_from_pyscf_chk
+from ipie.walkers.uhf_walkers import UHFWalkersParticleHole
+from ipie.utils.mpi import MPIHandler
 
 try:
     from mpi4py import MPI
@@ -90,11 +92,25 @@
 trial.build()
 trial.half_rotate(ham)
 
+initial_walker = numpy.hstack([trial.psi0a, trial.psi0b])
+random_perturbation = numpy.random.random(initial_walker.shape)
+initial_walker = initial_walker + random_perturbation
+initial_walker, _ = numpy.linalg.qr(initial_walker)
+walkers = UHFWalkersParticleHole(
+    initial_walker,
+    mol_nelec[0],
+    mol_nelec[1],
+    num_basis,
+    num_walkers,
+    MPIHandler(),
+)
+walkers.build(trial)
 
 afqmc_msd = AFQMC.build(
     mol_nelec,
     ham,
     trial,
+    walkers=walkers,
     num_walkers=num_walkers,
     num_steps_per_block=25,
     num_blocks=10,

diff --git a/ipie/walkers/walkers_dispatch.py b/ipie/walkers/walkers_dispatch.py
@@ -45,15 +45,15 @@ def get_initial_walker(trial: TrialWavefunctionBase) -> numpy.ndarray:
         num_dets = 1
     elif isinstance(trial, ParticleHole):
         initial_walker = numpy.hstack([trial.psi0a, trial.psi0b])
-        random_walker = numpy.random.random(initial_walker.shape)
-        initial_walker = initial_walker + random_walker
-        initial_walker, _ = numpy.linalg.qr(initial_walker)
+        # random_walker = numpy.random.random(initial_walker.shape)
+        # initial_walker = initial_walker + random_walker
+        # initial_walker, _ = numpy.linalg.qr(initial_walker)
         num_dets = trial.num_dets
     elif isinstance(trial, ParticleHoleNonChunked):
         initial_walker = numpy.hstack([trial.psi0a, trial.psi0b])
-        random_walker = numpy.random.random(initial_walker.shape)
-        initial_walker = initial_walker + random_walker
-        initial_walker, _ = numpy.linalg.qr(initial_walker)
+        # random_walker = numpy.random.random(initial_walker.shape)
+        # initial_walker = initial_walker + random_walker
+        # initial_walker, _ = numpy.linalg.qr(initial_walker)
         num_dets = trial.num_dets
     elif isinstance(trial, NOCI):
         initial_walker = trial.psi[0].copy()