prg_xlbo_mod.F90 File Reference

Go to the source code of this file.

Data Types
type	prg_xlbo_mod::xlbo_type
	General xlbo solver type. More...

Modules
module	prg_xlbo_mod
	A module to perform XLBO integration.

Functions/Subroutines
subroutine, public	prg_xlbo_mod::prg_parse_xlbo (xlbo, filename)
	The parser for XLBO parser. More...
subroutine, public	prg_xlbo_mod::prg_xlbo_nint (charges, n, n_0, n_1, n_2, n_3, n_4, n_5, mdstep, xl)
	This routine integrates the dynamical variable "n". More...
subroutine, public	prg_xlbo_mod::prg_xlbo_nint_kernel (charges, n, n_0, n_1, n_2, n_3, n_4, n_5, mdstep, kernel, xl)
	This routine integrates the dynamical variable "n". More...
subroutine, public	prg_xlbo_mod::prg_xlbo_nint_kerneltimesres (charges, n, n_0, n_1, n_2, n_3, n_4, n_5, mdstep, kernelTimesRes, xl)
	This routine integrates the dynamical variable "n". More...
subroutine, public	prg_xlbo_mod::prg_xlbo_fcoulupdate (fcoul, charges, n)
	Adjust forces for the linearized XLBOMD functional. More...

Variables
integer, parameter	prg_xlbo_mod::dp = kind(1.0d0)
real(dp), parameter	prg_xlbo_mod::c0 = -6.0_dp
	Coefficients for modified Verlet integration. More...
real(dp), parameter	prg_xlbo_mod::c1 = 14.0_dp
real(dp), parameter	prg_xlbo_mod::c2 = -8.0_dp
real(dp), parameter	prg_xlbo_mod::c3 = -3.0_dp
real(dp), parameter	prg_xlbo_mod::c4 = 4.0_dp
real(dp), parameter	prg_xlbo_mod::c5 = -1.0_dp
real(dp), parameter	prg_xlbo_mod::kappa = 1.82_dp
	Coefficients for modified Verlet integration. More...
real(dp), parameter	prg_xlbo_mod::alpha = 0.018_dp
real(dp), parameter	prg_xlbo_mod::cc = 0.9_dp