imaginary_time Module Reference

This module containes subroutines and functions necessary for imaginary time path integral calculations. More...

Functions/Subroutines
subroutine	get_covariance_matrix (covariance_matrix, beta)
	This subroutine calculated the cavariance matrix for imaginary time path integral simulation for equilibrium reduced density matrix calculations. It is the imaginary time version of the force autocorrelation function of the harmonic bath. Each state has its own bath. More...

Detailed Description

This module containes subroutines and functions necessary for imaginary time path integral calculations.

Function/Subroutine Documentation

get_covariance_matrix()

subroutine imaginary_time::get_covariance_matrix	(	real(dp), dimension( 0 : nbstep, 0 : nbstep, nstate ), intent(out)	covariance_matrix,
		real(dp), intent(in)	beta
	)

This subroutine calculated the cavariance matrix for imaginary time path integral simulation for equilibrium reduced density matrix calculations. It is the imaginary time version of the force autocorrelation function of the harmonic bath. Each state has its own bath.