CDTK.Tools.VibronicCouplingModel module

VibronicCouplingModel

class CDTK.Tools.VibronicCouplingModel.VibronicCouplingModel(**opts)

Bases: object

distance_min()

Returns the distance of the HO minima for each mode

print_parameters()

Return formatted string with all model parameters

run_mctdh()

Run MCTDH. Make name directory if it does not exist. Overwrite name directory if it exists.

set_spf(spf)

Set all SPF numbers to spf

set_xixfn(x, n)

Set xi to -x, xf to x for all modes. Set # DVR to n for all modes.

spatial_resolution()

Returns the spatial resolution for each mode

write_inp()

Fill in the MCTDH input template for the vibronic coupling model. Write file.

write_op()

Fill in the MCTDH operator template for the vibronic coupling model. Write file.

write_results(t_fs, dat, fname)

Write results file for use in GNUPLOT etc print parameters print t - dat to fname

CDTK.Tools.VibronicCouplingModel.coherence(rho)

Calculate the coherence from a time-dependent 2x2 density matrix rho rho[i, :, :] = rho(t[i])

Returns |rho12| / sqrt(rho11 * rho22)

CDTK.Tools.VibronicCouplingModel.get_dm_t(fname)

Get density matrix elements from expectation file

Expected format: t_fs Norm DM11 DM12 DM22

CDTK.Tools.VibronicCouplingModel.rdcheck_OK(fname)

Analyze output of ‘rdcheck85 0 0’

Return True if the natural weight of the highest SPF does not exceed MAX_NATURAL_WEIGHT

CDTK.Tools.VibronicCouplingModel.rdgpop_OK(fname)

Analyze output of ‘rdgpop85 <n> <f>’

Return True if the density at the edge of the position grid / the final edge of the basis grid does not exceed MAX_GRID_EDGE_AMPLITUDE

CDTK.Tools.VibronicCouplingModel.rho(dm11, dm12, dm22)

Construct time dependent 2x2 density matrix from elements

CDTK.Tools.VibronicCouplingModel.trace_squared(rho)

Calculate the squared trace from a time-dependent 2x2 density matrix rho rho[i, :, :] = rho(t[i])

Returns Tr[rho^2]