PyVibDMC
Contents:
Getting Started
Initial Conditions in DMC
Potential Energy Surface Interface
Analyzing DMC Results: Energies and Wave functions
Molecular Descriptors For NN-DMC
Advanced Features in PyVibDMC
Guided DMC / Importance Sampling
Excited States Calculation using DMC
API Reference
pyvibdmc
Submodules
pyvibdmc.analysis
pyvibdmc.pyvibdmc
pyvibdmc.simulation_utilities
Attributes
Classes
Functions
Package Contents
PyVibDMC
API Reference
pyvibdmc
pyvibdmc.simulation_utilities
pyvibdmc.simulation_utilities.sim_logger
View page source
pyvibdmc.simulation_utilities.sim_logger
Classes
SimLogger
A utility class for logging the simulation, writes to .log file.
Module Contents
class
pyvibdmc.simulation_utilities.sim_logger.
SimLogger
(
fname
,
overwrite
=
False
)
[source]
A utility class for logging the simulation, writes to .log file.
finish_sim
(
final_time
)
[source]
final_chkpt
(
)
[source]
write_ts
(
cur_time_step
)
[source]
write_chkpt
(
cur_time_step
)
[source]
write_wfn_save
(
cur_time_step
)
[source]
write_desc_wt
(
cur_time_step
)
[source]
write_pot_time
(
cur_time_step
,
pot_time
,
maxpot
,
minpot
,
avgpot
)
[source]
write_local
(
local_energy
)
[source]
write_branching
(
cur_time_step
,
weighting
,
birthdeath_branch
)
[source]
write_beginning
(
attribs
)
[source]
write_rejections
(
rejected
,
total
)
[source]
write_imp_disp_time
(
time
)
[source]