focusing.f90 File Reference

Modules
module	focusing
	This is a module for the monte carlo "focusing" procedures described in detail in J. Chem. Theory Comput., 2018, 14 (2), pp 856–866.

Functions/Subroutines
subroutine	focusing::focus_pldm_map (x_init, p_init, xt_init, pt_init)
	Applies a "steepest descent" analysis to integrals over mapping variables be setting the value the mapping variables for all initially-occupied states to 1.0 while all others are set to 0. More...
subroutine	focusing::focus_redmat (input_redmat, weight)
	Evaluates an intermediate sum over system basis states using a Monte-Carlo importance sampling procedure by building a probability density function based on the magnitude of all of the density matrix elements and uniformly sampling the cumulative distribution function to select out the "most important" reduced density matrix element as the initially-occupied state for subsequent propagation. More...