MQDS  0.0.1
Molecular Quantum Dynamics and Spectroscopy
Modules | Functions/Subroutines | Variables
mapping_variables.f90 File Reference

Modules

module  mapping_variables
 This module contains the necessary functions and subroutines to use the Meyer-Miller mapping model which maps \(|\alpha\rangle \rightarrow \hat{a}_\alpha^\dagger = \frac{1}{\sqrt{2}}(\hat{x}_\alpha - i\hat{p}_\alpha) \).
 

Functions/Subroutines

subroutine mapping_variables::initialize_pldm_map
 Allocate the mapping variable arrays for PLDM calculation. More...
 
subroutine mapping_variables::finalize_pldm_map
 Deallocate the mapping variable arrays for PLDM calculation. More...
 
subroutine mapping_variables::initialize_twa_map
 Allocate the mapping variable arrays for TWA or SQC calculation. More...
 
subroutine mapping_variables::finalize_twa_map
 Deallocate the mapping variable arrays for TWA or SQC calculation. More...
 
subroutine mapping_variables::sample_pldm_map (x_init, p_init, xt_init, pt_init)
 Sample the initial distribution of mapping variables for PLDM from gaussian distributions. More...
 
subroutine mapping_variables::pldm_map_hop (c_f, c_b, x, p, xt, pt, islice)
 Subroutine that takes the current density matrix and uses it for coefficients in a linear combination of new initial Hermite polynomials. More...
 
subroutine mapping_variables::sample_twa_map (x_init, p_init)
 Sample the initial distribution of mapping variables for truncated wigner approximation in action-angle variables. More...
 
complex(dp) function, dimension(nstate, nstate) mapping_variables::pldm_redmat (x, p, xt, pt)
 Calculate the reduced density matrix using PLDM with the mapping variables from the product of "Hermite polynomials". More...
 
complex(dp) function, dimension(nstate, nstate) mapping_variables::twa_redmat (x, p)
 Calculate the reduced density matrix using TWA with the mapping variables. More...
 
subroutine mapping_variables::verlet_mapping_variables (x, p, H, dt)
 propagates x and p mapping variables using the Hamiltonian by integrating Hamilton's equations with the Verlet integrator. More...
 

Variables

real(dp), dimension(:), allocatable mapping_variables::x_map
 
real(dp), dimension(:), allocatable mapping_variables::p_map
 
real(dp), dimension(:), allocatable mapping_variables::xt_map
 
real(dp), dimension(:), allocatable mapping_variables::pt_map
 
complex(dp) mapping_variables::prod
 
complex(dp) mapping_variables::weight_f
 
complex(dp) mapping_variables::weight_b