'units': 'ev',
'modes': 1,
'elop': '1,1',
'ops': '(q)*(1)'
}) # Holstein copuling mode 3 el 1
hterms.append({
'coeff': k9a1,
'units': 'ev',
'modes': 1,
'elop': '0,0',
'ops': '(1)*(q)'
}) # Holstein copuling mode 4 el 0
hterms.append({
'coeff': k9a2,
'units': 'ev',
'modes': 1,
'elop': '1,1',
'ops': '(1)*(q)'
}) # Holstein copuling mode 4 el 1
ham = pymctdh.Hamiltonian(nel, nmodes, hterms, pbfs=pbfs)
dt = 0.5
times = np.arange(0.0, 120., dt) * pymctdh.units.convert_to('fs')
results = pymctdh.Results(nsteps=len(times),
db_pops=True,
print_db_pops=True,
db_pops_file='pyr4_combined.txt')
wf = pymctdh.vmfpropagate(times, ham, pbfs, wf, results=results)
'units': 'ev',
'modes': 2,
'elop': '1,1',
'ops': 'q'
}) # Holstein copuling mode 3 el 1
hterms.append({
'coeff': k9a1,
'units': 'ev',
'modes': 3,
'elop': '0,0',
'ops': 'q'
}) # Holstein copuling mode 4 el 0
hterms.append({
'coeff': k9a2,
'units': 'ev',
'modes': 3,
'elop': '1,1',
'ops': 'q'
}) # Holstein copuling mode 4 el 1
ham = pymctdh.Hamiltonian(nel, nmodes, hterms, pbfs=pbfs)
dt = 0.5
times = np.arange(0.0, 120., dt) * pymctdh.units.convert_to('fs')
results = pymctdh.Results(nsteps=len(times),
db_pops=True,
print_db_pops=True,
db_pops_file='pyr4_mixed_sparse.txt')
wf = pymctdh.vmfpropagate(times, ham, pbfs, wf, results=results)
# make Lindblad waiting time operators
LdLs = []
term = {'coeff': gam, 'units': 'au', 'modes': 0, 'elop': '1', 'ops': 'n'}
LdLs.append(pymctdh.QOperator(nmodes, term, pbfs=pbfs))
term = {'coeff': gam, 'units': 'au', 'modes': 1, 'elop': '1', 'ops': 'n'}
LdLs.append(pymctdh.QOperator(nmodes, term, pbfs=pbfs))
term = {'coeff': gam, 'units': 'au', 'modes': 2, 'elop': '1', 'ops': 'n'}
LdLs.append(pymctdh.QOperator(nmodes, term, pbfs=pbfs))
term = {'coeff': gam, 'units': 'au', 'modes': 3, 'elop': '1', 'ops': 'n'}
LdLs.append(pymctdh.QOperator(nmodes, term, pbfs=pbfs))
dt = 0.25
times = np.arange(0.0, 120., dt) * pymctdh.units.convert_to('fs')
results = pymctdh.Results(nsteps=len(times),
db_pops=True,
print_db_pops=True,
db_pops_file='pyr4_ntraj_1.txt')
pymctdh.vmfpropagatejumps(times,
ham,
pbfs,
Ls,
LdLs,
wf,
ntraj=1000,
results=results,
seed=2)
#wfout = vmfpropagatejumps(times, ham, pbfs, Ls, LdLs, wf.copy(), 'pyr4_jumps_down_single_traj.txt', seed=2)
#ntraj = 100
#for traj in range(ntraj):
# wfout = vmfpropagatejumps(times, ham, pbfs, Ls, LdLs, wf.copy(), 'pyr4_jumps_down_traj_%d.txt'%(traj+24))
# #wfout = vmfpropagatejumps(times, ham, pbfs, Ls, LdLs, wf.copy(), 'pyr4_jumps_down_traj_%d.txt'%(traj), seed=2)