Index

_

__init__() (AugmentedFSSH method) (Ehrenfest method) (EvenSamplingTrajectory method) (InMemoryTrace method) (LinearVibronic method) (OpenMM method) (ShinMetiu method) (Subotnik2D method) (SubotnikModelS method) (SubotnikModelW method) (SubotnikModelX method) (SubotnikModelZ method) (SuperExchange method) (SurfaceHoppingMD method) (TMModel method) (TraceManager method) (TullyDualAvoidedCrossing method) (TullyExtendedCouplingReflection method) (TullySimpleAvoidedCrossing method) (TurboControl method) (YAMLTrace method)

A

add_batch() (TraceManager method) add_point_charges() (TurboControl method) adg() (TurboControl method) advance_delP() (AugmentedFSSH method) advance_delR() (AugmentedFSSH method)

apply_suggested_parameters() (TMModel method) as_dict() (InMemoryTrace method) (TraceManager method) (YAMLTrace method) AugmentedFSSH (class in mudslide)

C

call_turbomole() (TMModel method) check_turbomole_is_installed() (TurboControl method) clone() (EvenSamplingTrajectory method) (SurfaceHoppingMD method) (TMModel method) (YAMLTrace method) collect() (InMemoryTrace method) (YAMLTrace method)

compute() (OpenMM method) (TMModel method) compute_delF() (AugmentedFSSH method) continue_simulating() (SurfaceHoppingMD method) control_file (TurboControl attribute) counts() (TraceManager method) cpc() (TurboControl method) currently_interacting() (SurfaceHoppingMD method)

D

d_soft_coulomb() (ShinMetiu method) direction_of_rescale() (AugmentedFSSH method) (SurfaceHoppingMD method) draw_new_zeta() (SurfaceHoppingMD method) duration_initialize() (SurfaceHoppingMD method) dV() (LinearVibronic method) (ShinMetiu method) (Subotnik2D method) (SubotnikModelS method) (SubotnikModelW method) (SubotnikModelX method) (SubotnikModelZ method) (SuperExchange method) (TullyDualAvoidedCrossing method) (TullyExtendedCouplingReflection method) (TullySimpleAvoidedCrossing method)

dV_el() (ShinMetiu method) dV_nuc() (ShinMetiu method)

E

Ehrenfest (class in mudslide)

EvenSamplingTrajectory (class in mudslide) event_list() (TraceManager method)

F

files() (YAMLTrace method)

G

gamma_collapse() (AugmentedFSSH method)

get_masses() (TurboControl method)

H

hamiltonian_propagator() (SurfaceHoppingMD method) hop_allowed() (SurfaceHoppingMD method) hop_to_it() (EvenSamplingTrajectory method) (SurfaceHoppingMD method)

hop_update() (AugmentedFSSH method) (SurfaceHoppingMD method) hopper() (EvenSamplingTrajectory method) (SurfaceHoppingMD method)

I

InMemoryTrace (class in mudslide)

K

kinetic_energy() (SurfaceHoppingMD method)

L

LinearVibronic (class in mudslide.models.scattering_models)

M

merge_tracer() (TraceManager method) mode_kinetic_energy() (SurfaceHoppingMD method) module mudslide.models.openmm_model mudslide.models.scattering_models mudslide.models.turbomole_model

mudslide.models.openmm_model module mudslide.models.scattering_models module mudslide.models.turbomole_model module

N

NAC_matrix() (SurfaceHoppingMD method)

O

OpenMM (class in mudslide.models.openmm_model)

openmm_is_installed() (in module mudslide.models.openmm_model) outcome() (TraceManager method)

P

pcgrad_file (TurboControl attribute) potential_energy() (Ehrenfest method) (SurfaceHoppingMD method)

propagate_electronics() (SurfaceHoppingMD method)

R

random() (SurfaceHoppingMD method) read_coords() (TurboControl method) read_hessian() (TurboControl method) read_point_charge_gradients() (TurboControl method) recognized_options (EvenSamplingTrajectory attribute) (SurfaceHoppingMD attribute)

record_event() (InMemoryTrace method) (YAMLTrace method) rescale_component() (SurfaceHoppingMD method) restart() (SurfaceHoppingMD class method) run_single() (TurboControl method)

S

sdg() (TurboControl method) ShinMetiu (class in mudslide.models.scattering_models) simulate() (SurfaceHoppingMD method) snapshot() (SurfaceHoppingMD method) soft_coulomb() (ShinMetiu method) spawn_tracer() (TraceManager method) Subotnik2D (class in mudslide.models.scattering_models) SubotnikModelS (class in mudslide.models.scattering_models)

SubotnikModelW (class in mudslide.models.scattering_models) SubotnikModelX (class in mudslide.models.scattering_models) SubotnikModelZ (class in mudslide.models.scattering_models) summarize() (TraceManager method) SuperExchange (class in mudslide.models.scattering_models) surface_hopping() (AugmentedFSSH method) (Ehrenfest method) (SurfaceHoppingMD method) SurfaceHoppingMD (class in mudslide)

T

TMModel (class in mudslide.models.turbomole_model) total_energy() (SurfaceHoppingMD method) trace() (SurfaceHoppingMD method) TraceManager (class in mudslide)

TullyDualAvoidedCrossing (class in mudslide.models.scattering_models) TullyExtendedCouplingReflection (class in mudslide.models.scattering_models) TullySimpleAvoidedCrossing (class in mudslide.models.scattering_models) TurboControl (class in mudslide.models.turbomole_model) turbomole_is_installed() (in module mudslide.models.turbomole_model)

U

update_coords() (TMModel method)

update_weight() (SurfaceHoppingMD method) use_weight_derivatives() (TurboControl method)

V

V() (LinearVibronic method) (ShinMetiu method) (Subotnik2D method) (SubotnikModelS method) (SubotnikModelW method) (SubotnikModelX method) (SubotnikModelZ method) (SuperExchange method) (TullyDualAvoidedCrossing method) (TullyExtendedCouplingReflection method) (TullySimpleAvoidedCrossing method)

V_el() (ShinMetiu method) V_nuc() (ShinMetiu method)

W

where_is_dg() (TurboControl method)

write_main_log() (YAMLTrace method)

Y

YAMLTrace (class in mudslide)