prg_xlbo_mod Module Reference

A module to perform XLBO integration. More...

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

Functions/Subroutines
subroutine, public	prg_parse_xlbo (xlbo, filename)
	The parser for XLBO parser. More...
subroutine, public	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_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_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_fcoulupdate (fcoul, charges, n)
	Adjust forces for the linearized XLBOMD functional. More...

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

Detailed Description

A module to perform XLBO integration.

This module will be used to compute integrate the dynamical variable "n" in xlbo.

Function/Subroutine Documentation

prg_parse_xlbo()

subroutine, public prg_xlbo_mod::prg_parse_xlbo	(	type(xlbo_type), intent(inout)	xlbo,
		character(len=*)	filename
	)

The parser for XLBO parser.

Definition at line 62 of file prg_xlbo_mod.F90.

prg_xlbo_fcoulupdate()

subroutine, public prg_xlbo_mod::prg_xlbo_fcoulupdate	(	real(dp), dimension(:,:), intent(inout)	fcoul,
		real(dp), dimension(:), intent(inout)	charges,
		real(dp), dimension(:), intent(inout)	n
	)

Adjust forces for the linearized XLBOMD functional.

Parameters

charges

Definition at line 252 of file prg_xlbo_mod.F90.

prg_xlbo_nint()

subroutine, public prg_xlbo_mod::prg_xlbo_nint	(	real(dp), dimension(:), intent(in), allocatable	charges,
		real(dp), dimension(:), intent(inout), allocatable	n,
		real(dp), dimension(:), intent(inout), allocatable	n_0,
		real(dp), dimension(:), intent(inout), allocatable	n_1,
		real(dp), dimension(:), intent(inout), allocatable	n_2,
		real(dp), dimension(:), intent(inout), allocatable	n_3,
		real(dp), dimension(:), intent(inout), allocatable	n_4,
		real(dp), dimension(:), intent(inout), allocatable	n_5,
		integer, intent(in)	mdstep,
		type(xlbo_type), intent(in)	xl
	)

This routine integrates the dynamical variable "n".

Parameters

charges

Definition at line 118 of file prg_xlbo_mod.F90.

prg_xlbo_nint_kernel()

subroutine, public prg_xlbo_mod::prg_xlbo_nint_kernel	(	real(dp), dimension(:), intent(in), allocatable	charges,
		real(dp), dimension(:), intent(inout), allocatable	n,
		real(dp), dimension(:), intent(inout), allocatable	n_0,
		real(dp), dimension(:), intent(inout), allocatable	n_1,
		real(dp), dimension(:), intent(inout), allocatable	n_2,
		real(dp), dimension(:), intent(inout), allocatable	n_3,
		real(dp), dimension(:), intent(inout), allocatable	n_4,
		real(dp), dimension(:), intent(inout), allocatable	n_5,
		integer, intent(in)	mdstep,
		real(dp), dimension(:,:), intent(in), allocatable	kernel,
		type(xlbo_type), intent(in)	xl
	)

This routine integrates the dynamical variable "n".

Parameters

charges

Definition at line 158 of file prg_xlbo_mod.F90.

prg_xlbo_nint_kerneltimesres()

subroutine, public prg_xlbo_mod::prg_xlbo_nint_kerneltimesres	(	real(dp), dimension(:), intent(in), allocatable	charges,
		real(dp), dimension(:), intent(inout), allocatable	n,
		real(dp), dimension(:), intent(inout), allocatable	n_0,
		real(dp), dimension(:), intent(inout), allocatable	n_1,
		real(dp), dimension(:), intent(inout), allocatable	n_2,
		real(dp), dimension(:), intent(inout), allocatable	n_3,
		real(dp), dimension(:), intent(inout), allocatable	n_4,
		real(dp), dimension(:), intent(inout), allocatable	n_5,
		integer, intent(in)	mdstep,
		real(dp), dimension(:), intent(in), allocatable	kernelTimesRes,
		type(xlbo_type), intent(in)	xl
	)

This routine integrates the dynamical variable "n".

In this case we are passing a premultiplied ressidue x kernel tis is done to avoid rank-specific multiplication within this routine.

Parameters

charges

Definition at line 210 of file prg_xlbo_mod.F90.

Variable Documentation

alpha

real(dp), parameter prg_xlbo_mod::alpha = 0.018_dp

private

Definition at line 28 of file prg_xlbo_mod.F90.

c0

real(dp), parameter prg_xlbo_mod::c0 = -6.0_dp

private

Coefficients for modified Verlet integration.

Definition at line 19 of file prg_xlbo_mod.F90.

c1

real(dp), parameter prg_xlbo_mod::c1 = 14.0_dp

private

Definition at line 20 of file prg_xlbo_mod.F90.

c2

real(dp), parameter prg_xlbo_mod::c2 = -8.0_dp

private

Definition at line 21 of file prg_xlbo_mod.F90.

c3

real(dp), parameter prg_xlbo_mod::c3 = -3.0_dp

private

Definition at line 22 of file prg_xlbo_mod.F90.

c4

real(dp), parameter prg_xlbo_mod::c4 = 4.0_dp

private

Definition at line 23 of file prg_xlbo_mod.F90.

c5

real(dp), parameter prg_xlbo_mod::c5 = -1.0_dp

private

Definition at line 24 of file prg_xlbo_mod.F90.

cc

real(dp), parameter prg_xlbo_mod::cc = 0.9_dp

private

Definition at line 29 of file prg_xlbo_mod.F90.

dp

integer, parameter prg_xlbo_mod::dp = kind(1.0d0)

private

Definition at line 16 of file prg_xlbo_mod.F90.

kappa

real(dp), parameter prg_xlbo_mod::kappa = 1.82_dp

private

Coefficients for modified Verlet integration.

Definition at line 27 of file prg_xlbo_mod.F90.