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Pyscf multitraj abc #277

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5808a67
initial
jieyang464 May 18, 2026
9350c27
Add trajectory-aware PySCF ES interface
jieyang464 May 19, 2026
1915d7b
modify the base class to support multi-trajectory
jieyang464 May 19, 2026
4cee017
Update PySCF NACV example
jieyang464 May 19, 2026
fb6cef9
time overlap phase correction
jieyang464 May 19, 2026
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54 changes: 31 additions & 23 deletions examples/packages/pyscf/test_casscf.py
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Expand Up @@ -29,43 +29,51 @@
# else:
# raise RuntimeError("Could not locate src/ directory on path for libra_py import")

from pyscf import gto
from libra_py.packages.pyscf.implementations.casscf import CASSCF
from libra_py.packages.pyscf.interfaces import ElectronicStructureStrategy, MolecularGeometry
import numpy as np

geom1 = MolecularGeometry(atom_labels=['He', 'H'], coords_angstrom=np.array([[0.0,0.0,0.0],[0.0,0.0,0.7746]]))
geom2 = MolecularGeometry(atom_labels=['He', 'H'], coords_angstrom=np.array([[0.0,0.0,0.0],[0.0,0.0,1.0]]))
NTRAJ = 2
NSTATES = 3
GRAD_ROOT = 2

geom_step0 = [
MolecularGeometry(atom_labels=['He', 'H'], coords_angstrom=np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 0.7746]])),
MolecularGeometry(atom_labels=['He', 'H'], coords_angstrom=np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 0.9000]])),
]

geom_step1 = [
MolecularGeometry(atom_labels=['He', 'H'], coords_angstrom=np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0000]])),
MolecularGeometry(atom_labels=['He', 'H'], coords_angstrom=np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.1000]])),
]

# instantiate the CASSCF strategy class with parameters for the test
casscf = CASSCF(norbcas=2, nelecas=2, nroots=3, basis='sto-3g', charge=1)
casscf = CASSCF(norbcas=2, nelecas=2, nroots=NSTATES, basis='sto-3g', charge=1, ntraj=NTRAJ)

# wrap geometry set and HF in set_geom_and_run_hf method
casscf.set_geom_and_run_hf(geom1)
for traj_id, geom in enumerate(geom_step0):
# First geometry for each trajectory initializes that trajectory's state slot.
casscf.set_geom_and_run_hf(geom, traj_id=traj_id)

# 2) energy for root 0,1,2
energies1 = [casscf.compute_energy(root) for root in range(3)]
print('Energies at geom1', energies1)
energies = [casscf.compute_energy(root, traj_id=traj_id) for root in range(NSTATES)]
print(f'Trajectory {traj_id} energies at step 0', energies)

# 3) gradient for root 2
grad1 = casscf.compute_gradient(2)
print('Gradient root 2 geom1', grad1)
grad = casscf.compute_gradient(GRAD_ROOT, traj_id=traj_id)
print(f'Trajectory {traj_id} gradient root {GRAD_ROOT} at step 0', grad)

# 4) set mol2 geometry and run HF
casscf.set_geom_and_run_hf(geom2)
for traj_id, geom in enumerate(geom_step1):
# Second geometry reuses only this trajectory's previous CASSCF/HF state.
casscf.set_geom_and_run_hf(geom, traj_id=traj_id)

# 5) energy for root 0,1,2
energies2 = [casscf.compute_energy(root) for root in range(3)]
print('Energies at geom2', energies2)
energies = [casscf.compute_energy(root, traj_id=traj_id) for root in range(NSTATES)]
print(f'Trajectory {traj_id} energies at step 1', energies)

# 6) gradient for root 2
grad2 = casscf.compute_gradient(2)
print('Gradient root 2 geom2', grad2)
grad = casscf.compute_gradient(GRAD_ROOT, traj_id=traj_id)
print(f'Trajectory {traj_id} gradient root {GRAD_ROOT} at step 1', grad)

# 7) time-overlap matrix for 3 roots
overlap = casscf.time_overlap_matrix(3)
print('Time-overlap matrix', overlap)
overlap = casscf.time_overlap_matrix(NSTATES, traj_id=traj_id)
print(f'Trajectory {traj_id} time-overlap matrix', overlap)

assert overlap.shape == (NSTATES, NSTATES)

assert isinstance(casscf, ElectronicStructureStrategy)
assert casscf.ntraj == NTRAJ
7 changes: 4 additions & 3 deletions examples/packages/pyscf/test_casscf_nacv.py
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Expand Up @@ -43,9 +43,9 @@
# from libra_py.packages.pyscf.interfaces import ElectronicStructureStrategy, MolecularGeometry

NSTATES = 2
DISTANCE_START_BOHR = 7.0
DISTANCE_START_BOHR = 7.5
DISTANCE_STOP_BOHR = 15.0
DISTANCE_STEP_BOHR = 1.0
DISTANCE_STEP_BOHR = 0.25

basis_dict = {'Li': 'sto-3g', 'F': '6-311+g*'}
cas_list = [4, 7, 11, 14, 17]# 0-indexed: 3 (F2pz), 6 (Li2s), 10 (F5pz), 13 (F5s), 16 (F4pz)
Expand All @@ -60,7 +60,8 @@
basis=basis_dict,
unit='Bohr',
charge=0,
cas_list=cas_list
cas_list=cas_list,
use_prev_ci=True,
)

for step, d in enumerate(distances):
Expand Down
49 changes: 33 additions & 16 deletions examples/packages/pyscf/test_cisd.py
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Expand Up @@ -33,30 +33,47 @@
from libra_py.packages.pyscf.interfaces import ElectronicStructureStrategy, MolecularGeometry
import numpy as np

geom1 = MolecularGeometry(atom_labels=['He', 'H'], coords_angstrom=np.array([[0.0,0.0,0.0],[0.0,0.0,0.7746]]))
geom2 = MolecularGeometry(atom_labels=['He', 'H'], coords_angstrom=np.array([[0.0,0.0,0.0],[0.0,0.0,1.0]]))
NTRAJ = 2
NSTATES = 3
GRAD_ROOT = 2

cisd = CISD(nroots=3, basis='sto-3g', charge=1)
geom_step0 = [
MolecularGeometry(atom_labels=['He', 'H'], coords_angstrom=np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 0.7746]])),
MolecularGeometry(atom_labels=['He', 'H'], coords_angstrom=np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 0.9000]])),
]

cisd.set_geom_and_run_hf(geom1)
energies1 = [cisd.compute_energy(root) for root in range(3)]
print('Energies at geom1', energies1)
geom_step1 = [
MolecularGeometry(atom_labels=['He', 'H'], coords_angstrom=np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0000]])),
MolecularGeometry(atom_labels=['He', 'H'], coords_angstrom=np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.1000]])),
]

grad1 = cisd.compute_gradient(2)
print('Gradient root 2 geom1', grad1)
cisd = CISD(nroots=NSTATES, basis='sto-3g', charge=1, ntraj=NTRAJ)

cisd.set_geom_and_run_hf(geom2)
energies2 = [cisd.compute_energy(root) for root in range(3)]
print('Energies at geom2', energies2)
for traj_id, geom in enumerate(geom_step0):
cisd.set_geom_and_run_hf(geom, traj_id=traj_id)

grad2 = cisd.compute_gradient(2)
print('Gradient root 2 geom2', grad2)
energies = [cisd.compute_energy(root, traj_id=traj_id) for root in range(NSTATES)]
print(f'Trajectory {traj_id} energies at step 0', energies)

overlap = cisd.time_overlap_matrix(3)
print('Time-overlap matrix', overlap)
grad = cisd.compute_gradient(GRAD_ROOT, traj_id=traj_id)
print(f'Trajectory {traj_id} gradient root {GRAD_ROOT} at step 0', grad)

for traj_id, geom in enumerate(geom_step1):
cisd.set_geom_and_run_hf(geom, traj_id=traj_id)

energies = [cisd.compute_energy(root, traj_id=traj_id) for root in range(NSTATES)]
print(f'Trajectory {traj_id} energies at step 1', energies)

grad = cisd.compute_gradient(GRAD_ROOT, traj_id=traj_id)
print(f'Trajectory {traj_id} gradient root {GRAD_ROOT} at step 1', grad)

overlap = cisd.time_overlap_matrix(NSTATES, traj_id=traj_id)
print(f'Trajectory {traj_id} time-overlap matrix', overlap)

assert overlap.shape == (NSTATES, NSTATES)

assert isinstance(cisd, ElectronicStructureStrategy)
assert overlap.shape == (3,3)
assert cisd.ntraj == NTRAJ

#if __name__ == "__main__":
# pass
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