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refactor(propagator): refactored runge-kutta propagator and its tests #33

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Merged
kramerqk merged 1 commit into from
Feb 15, 2026
Merged

refactor(propagator): refactored runge-kutta propagator and its tests #33

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23 changes: 13 additions & 10 deletions src/tdhf/methods/tdhf/td_hf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@
from tdhf.methods.shared.data import DataHandler
from tdhf.methods.shared.progress import generate_progress_bar_object, fmt_compact2
from tdhf.methods.shared.results import SimulationResults
from tdhf.modules.propagators import RungeKutta, MagnusSCF
from tdhf.modules.propagators import RungeKutta, AdaptiveTimestepRungeKutta, MagnusSCF

import sys
from tdhf.config.globals import PROJECT_ROOT, AU_TO_FS
Expand Down Expand Up @@ -333,15 +333,12 @@ def td_hf_simulation(ic : InputConfig, absorption_dipole_store_axes: List[str] =
}
match ic.propagation_type:
case "rk":
propagator = RungeKutta(dm_differential_eq_from_EOM, ic.dt, func_kwargs=func_kwargs)
propagator = RungeKutta(dm_differential_eq_from_EOM, ic.dt, t_end, func_kwargs=func_kwargs)
case "adaptive_rk":
"""
propagator = AdaptiveTimestepRungeKutta(dm_differential_eq_from_EOM, \
ic.dt, ic.propagation_safety_factor, ic.min_dt, ic.max_dt, \
ic.propagation_tolerance, ic.propagation_accept, \
ic.propagation_tolerance, t_end, ic.propagation_accept, \
ic.propagation_exponent)
"""
pass
case "magnus":
propagator = MagnusSCF(
hcore=hcore,
Expand All @@ -354,9 +351,9 @@ def td_hf_simulation(ic : InputConfig, absorption_dipole_store_axes: List[str] =
update_fock_func=update_fock
)

propagator.set_initial_condition(dm0, 0)
propagator.set_initial_condition(0, dm0)
# Only RK-based propagators need set_method
if hasattr(propagator, 'set_method'):
if hasattr(propagator, "set_method"):
propagator.set_method(ic.propagation_method)

# for t_idx, t in enumerate(time, description="[cyan]Propagating[/]")): # TODO fix dt issue
Expand All @@ -368,7 +365,10 @@ def td_hf_simulation(ic : InputConfig, absorption_dipole_store_axes: List[str] =
# allocat fock matrix space
runtime_globals.set_variable("fock_matrix", np.zeros_like(hcore, dtype="complex"))

for t_idx, t in enumerate(time):
t = t_start
t_idx = 0
while t < t_end:
t_idx += 1

# UPDATE PROGRESS BAR
if t_idx % update_every == 0:
Expand All @@ -383,7 +383,7 @@ def td_hf_simulation(ic : InputConfig, absorption_dipole_store_axes: List[str] =
dm, t, fock = propagator.advance()
runtime_globals.get_variable("fock_matrix")[:] = fock # update global fock matrix
else:
dm, t = propagator.advance()
dm, t, finished = propagator.advance()
fock = update_fock(
hcore=hcore,
eri_mo=eri_mo,
Expand All @@ -396,6 +396,9 @@ def td_hf_simulation(ic : InputConfig, absorption_dipole_store_axes: List[str] =
)
runtime_globals.get_variable("fock_matrix")[:] = fock # update global fock matrix

if finished:
break

#### SAVE CUBEFILES ####
if ic.save and t_idx % ic.frames_interval == 0:
dm_ao = mo_to_ao_dm(mean_field, dm)
Expand Down
12 changes: 8 additions & 4 deletions src/tdhf/modules/butcher_tableau.py
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Original file line number Diff line number Diff line change
Expand Up @@ -4,21 +4,25 @@

MATH_EPS = 1e-14
class ButcherTableau:
"""
Represents a Butcher tableau storing the coefficients
for runge kutta propagation
"""
def __init__(self, method):
self.method = method

# Access package data file using importlib.resources
butcher_tableaus_yaml = files('tdhf.modules').joinpath('butcher_tableaus.yaml')
with butcher_tableaus_yaml.open('r') as f:
yaml_loader = get_fraction_loader()
butcher_tableaus_yaml = files("tdhf.modules").joinpath("butcher_tableaus.yaml")
with butcher_tableaus_yaml.open("r") as f:
yaml_loader = get_fraction_loader() # necessary to read fractional coefficients
data = yaml.load(f, Loader=yaml_loader)

self.a = data[method]["a"]
self.b = data[method]["b"]
self.c = data[method]["c"]
self.stage = len(self.b)

# for adaptive timestep methods
# For adaptive timestep methods
if "b_hat" in data[method]:
self.b_hat = data[method]["b_hat"]

Expand Down
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