def test_eta_opt():
CAPH = CAPHamiltonian(output=os.path.join(dest_dir, "n2_opencap.out"))
CAPH.run_trajectory(eta_list)
traj = CAPH.track_state(1, tracking="overlap")
uc_energy_au, uc_eta = traj.find_eta_opt(units="au")
corr_energy_au, corr_eta = traj.find_eta_opt(corrected=True, units="au")
uc_energy_ev, uc_eta = traj.find_eta_opt(ref_energy=ref_energy, units="eV")
corr_energy_ev, corr_eta = traj.find_eta_opt(ref_energy=ref_energy,
corrected=True,
units="eV")
assert np.isclose(np.real(uc_energy_au), -109.265006)
assert np.isclose(np.real(corr_energy_au), -109.26652)
assert np.isclose(np.real(uc_energy_ev), 2.6381)
assert np.isclose(np.real(corr_energy_ev), 2.59686)
traj = CAPH.track_state(1, tracking="energy")
uc_energy_au = traj.get_energy(uc_eta)
corr_energy_au = traj.get_energy(corr_eta, corrected=True)
uc_energy_ev = traj.get_energy(uc_eta, ref_energy=ref_energy, units="eV")
corr_energy_ev = traj.get_energy(corr_eta,
ref_energy=ref_energy,
corrected=True,
units="eV")
assert np.isclose(np.real(uc_energy_au), -109.265006)
assert np.isclose(np.real(corr_energy_au), -109.26652)
assert np.isclose(np.real(uc_energy_ev), 2.6381)
assert np.isclose(np.real(corr_energy_ev), 2.59686)
def test_correction():
CAPH = CAPHamiltonian(output=os.path.join(dest_dir, "n2_opencap.out"))
CAPH.run_trajectory(eta_list)
traj = CAPH.track_state(1, correction="density")
E1, eta1 = traj.find_eta_opt(corrected=True, units="au")
traj = CAPH.track_state(1, correction="derivative")
E2, eta2 = traj.find_eta_opt(corrected=True, units="au")
assert np.isclose(E1, E2)
assert np.isclose(eta1, eta2)
def test_tracking():
CAPH = CAPHamiltonian(output=os.path.join(dest_dir, "n2_opencap.out"))
CAPH.run_trajectory(eta_list)
traj = CAPH.track_state(1, tracking="overlap")
E1, eta1 = traj.find_eta_opt(corrected=True, units="au")
traj = CAPH.track_state(1, tracking="energy")
E2, eta2 = traj.find_eta_opt(corrected=True, units="au")
assert np.isclose(E1, E2)
assert np.isclose(eta1, eta2)
def test_energies_ev():
CAPH = CAPHamiltonian(output=os.path.join(dest_dir, "n2_opencap.out"))
CAPH.run_trajectory(eta_list)
assert np.isclose(np.real(CAPH.energies_ev(ref_energy=ref_energy)[0]),
1.3174781)
traj = CAPH.track_state(1, tracking="overlap")
assert np.isclose(np.real(traj.energies_ev(ref_energy=ref_energy)[0]),
2.55378)
def get_corrected_energy(pc):
CAPH = CAPHamiltonian(pc=pc)
eta_list = np.linspace(0, 5000, 101)
eta_list = np.around(eta_list * 1E-5, decimals=5)
CAPH.run_trajectory(eta_list)
traj = CAPH.track_state(1, tracking="energy")
corr_energy, corr_eta_opt = traj.find_eta_opt(corrected=True,
start_idx=10,
end_idx=-1,
ref_energy=ref_energy,
units="eV")
return corr_energy
def test_roots():
CAPH = CAPHamiltonian(output=os.path.join(dest_dir, "n2_opencap.out"))
CAPH.run_trajectory(eta_list)
traj = CAPH.track_state(1)
E1, eta1, root1 = traj.find_eta_opt(corrected=True,
units="au",
return_root=True)
E2, root2 = traj.get_energy(eta1,
corrected=True,
units="au",
return_root=True)
assert root1 == root2
assert np.isclose(E1, E2)
"qchem_output": "../../analysis/N2/ref_outputs/qc_inp.out",
"qchem_fchk": "../../analysis/N2/ref_outputs/qc_inp.fchk",
}
s = pyopencap.System(sys_dict)
pc = pyopencap.CAP(s, cap_dict, 5)
pc.read_data(es_dict)
pc.compute_projected_cap()
W = pc.get_projected_cap()
H0 = pc.get_H()
CAPH = CAPHamiltonian(pc=pc)
eta_list = np.linspace(0, 5000, 201)
eta_list = np.around(eta_list * 1E-5, decimals=5)
CAPH.run_trajectory(eta_list)
traj = CAPH.track_state(1, tracking="energy")
ref_energy = -109.36195558
# Find optimal value of eta
uc_energy, eta_opt = traj.find_eta_opt(start_idx=10,
ref_energy=ref_energy,
units="eV")
# start_idx and end_idx for search use python slice notation (i.e. [start_idx:end_idx]).
corr_energy, corr_eta_opt = traj.find_eta_opt(corrected=True,
start_idx=10,
end_idx=-1,
ref_energy=ref_energy,
units="eV")
uc_energy_au = traj.get_energy(eta_opt, units="au")
corr_energy_au = traj.get_energy(eta_opt, units="au", corrected=True)
print("Uncorrected:")
print(uc_energy)
def test_energies_ev():
CAPH = CAPHamiltonian(output=os.path.join(dest_dir, "n2_opencap.out"))
CAPH.run_trajectory(eta_list)
traj = CAPH.track_state(1, tracking="overlap")
# Analyze OpenCAP output file, view eigenvalue trajectory
import pyopencap
from pyopencap.analysis import CAPHamiltonian
import numpy as np
import argparse
import matplotlib.pyplot as plt
parser = argparse.ArgumentParser(description='Process OpenCAP output file.')
parser.add_argument('output_file',help='OpenCAP output file')
args = parser.parse_args()
CAPH = CAPHamiltonian(output=args.output_file)
eta_list = np.linspace(0,5000,101)
eta_list = np.around(eta_list * 1E-5,decimals=5)
CAPH.run_trajectory(eta_list)
plt.plot(np.real(CAPH.total_energies),np.imag(CAPH.total_energies),'ro')
plt.show()
for i in range(0,CAPH.nstates):
traj = CAPH.track_state(i,tracking="overlap")
uc_energy, eta_opt = traj.find_eta_opt(start_idx=10)
corr_energy, corr_eta_opt = traj.find_eta_opt(corrected=True,start_idx=10)
plt.plot(np.real(traj.uncorrected_energies),np.imag(traj.uncorrected_energies),'-ro')
plt.plot(np.real(traj.corrected_energies),np.imag(traj.corrected_energies),'-bo')
plt.plot(np.real(corr_energy),np.imag(corr_energy),"g*",markersize=20)
plt.plot(np.real(uc_energy),np.imag(uc_energy),"g*",markersize=20)
plt.show()