minimizer.F90 File Reference

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Modules
module	minimizer_oct_m

Data Types
interface	minimizer_oct_m::minimizer_function_i
interface	minimizer_oct_m::minimizer_with_grad_i
interface	minimizer_oct_m::info_i
interface	minimizer_oct_m::info_no_grad_i
interface	minimizer_oct_m::loct_1dminimize
interface	minimizer_oct_m::loct_1dminimize::loct_minimize
interface	minimizer_oct_m::loct_1dminimize::loct_minimize_direct
interface	nlo_set_min_objective

Functions/Subroutines
subroutine	minimize_multidim (method, dim, x, step, line_tol, tolgrad, toldr, maxiter, f, write_iter_info, minimum, ierr)
subroutine	minimize_sd (dim, x, step, maxiter, f, write_iter_info, minimum, ierr)
subroutine	minimize_fire (dim, space_dim, x, step, tolgrad, maxiter, f, write_iter_info, en, ierr, mass, integrator)
	Implementation of the Fast Inertial Relaxation Engine (FIRE) More...

Variables
integer	minimizer_oct_m::minmethod_steepest_descent = 1
integer	minimizer_oct_m::minmethod_fr_cg = 2
integer	minimizer_oct_m::minmethod_pr_cg = 3
integer	minimizer_oct_m::minmethod_bfgs = 4
integer	minimizer_oct_m::minmethod_bfgs2 = 5
integer	minimizer_oct_m::minmethod_nmsimplex = 6
integer	minimizer_oct_m::minmethod_sd_native = -1
integer	minimizer_oct_m::minmethod_nlopt_bobyqa = 7
integer	minimizer_oct_m::minmethod_fire = 8
integer	minimizer_oct_m::minmethod_nlopt_lbfgs = 9

Function/Subroutine Documentation

minimize_multidim()

subroutine minimize_multidim_nlopt::minimize_multidim ( integer, intent(in)  method, integer, intent(in)  dim, real(real64), dimension(:), intent(inout)  x, real(real64), intent(in)  step, real(real64), intent(in)  line_tol, real(real64), intent(in)  tolgrad, real(real64), intent(in)  toldr, integer, intent(in)  maxiter, procedure(minimizer_with_grad_i)  f, procedure(info_i)  write_iter_info, real(real64), intent(out)  minimum, integer, intent(out)  ierr  )

private

Definition at line 402 of file minimizer.F90.

minimize_sd()

subroutine minimize_multidim_nlopt::minimize_sd ( integer, intent(in)  dim, real(real64), dimension(:), intent(inout)  x, real(real64), intent(in)  step, integer, intent(in)  maxiter, procedure(minimizer_with_grad_i)  f, procedure(info_i)  write_iter_info, real(real64), intent(out)  minimum, integer, intent(out)  ierr  )

private

Definition at line 435 of file minimizer.F90.

minimize_fire()

subroutine minimize_multidim_nlopt::minimize_fire ( integer, intent(in)  dim, integer, intent(in)  space_dim, real(real64), dimension(:), intent(inout)  x, real(real64), intent(in)  step, real(real64), intent(in)  tolgrad, integer, intent(in)  maxiter, procedure(minimizer_with_grad_i)  f, procedure(info_i)  write_iter_info, real(real64), intent(out)  en, integer, intent(out)  ierr, real(real64), dimension(:), intent(in)  mass, integer, intent(in)  integrator  )

private

Implementation of the Fast Inertial Relaxation Engine (FIRE)

The algorithm is defined in Erik Bitzek, et al., Phys. Rev. Lett. 97, 170201 (2006).

As other minimizers, this is based on two external functions, f that computes the new positions and gradients, and write_iter_info that returns control to the calling code to write information for each iteration.

Following the original paper, any molecular dynamics integrator can be used, defined by integrator

Importantly, the code assumes the dim is a multiple of 3. This is used for internal dot products.

Parameters

[in]	dim	Number of degrees of freedom. Assumed to be space_dim * N
[in]	space_dim	Spatial dimensions
[in,out]	x	Degrees of freedom to minimize
[in]	step	Time-step of the algorithm
[in]	tolgrad	Tolerance for the gradient
[in]	maxiter	Maximum number of iterations
	f	Get the new gradients given a new x
	write_iter_info	Output for each iteration step
[in]	mass	Effective masses for the relaxation
[in]	integrator	Molecular dynamics integrator for the velocity, see GOFireIntegrator

Definition at line 481 of file minimizer.F90.