minimizer_oct_m::loct_1dminimize Interface Reference

Detailed Description

Definition at line 187 of file minimizer.F90.

Data Types
interface	loct_minimize
interface	loct_minimize_direct

Public Member Functions
subroutine	minimize_multidim (method, dim, x, step, line_tol, tolgrad, toldr, maxiter, f, write_iter_info, minimum, ierr)

Private Member Functions
subroutine	oct_1dminimize (a, b, m, f, status)
subroutine	minimize_multidim_nograd (method, dim, x, step, toldr, maxiter, f, write_iter_info, minimum, ierr)
subroutine	minimize_multidim_nlopt (ierr, method, dim, x, step, toldr, maxiter, f, minimum, lb, ub)
subroutine	minimize_sd (dim, x, step, maxiter, f, write_iter_info, minimum, ierr)
subroutine	minimize_fire (dim, space_dim, x, step, tolgrad, maxiter, gradf, write_iter_info, en, ierr, mass, integrator)
	Implementation of the Fast Inertial Relaxation Engine (FIRE) More...
subroutine	prevent_large_changes (dim, space_dim, dr_i, dr_atoms)
	Prevents too large change in atomic coordinates. More...

Member Function/Subroutine Documentation

oct_1dminimize()

subroutine minimizer_oct_m::loct_1dminimize::oct_1dminimize ( real(real64), intent(inout)  a, real(real64), intent(inout)  b, real(real64), intent(inout)  m,   f, integer, intent(out)  status  )

private

Definition at line 188 of file minimizer.F90.

minimize_multidim_nograd()

subroutine minimizer_oct_m::loct_1dminimize::minimize_multidim_nograd ( integer, intent(in)  method, integer, intent(in)  dim, real(real64), dimension(:), intent(inout)  x, real(real64), intent(in)  step, real(real64), intent(in)  toldr, integer, intent(in)  maxiter, procedure(minimizer_function_i)  f, procedure(info_no_grad_i)  write_iter_info, real(real64), intent(out)  minimum, integer, intent(out)  ierr  )

private

Definition at line 242 of file minimizer.F90.

minimize_multidim_nlopt()

subroutine minimizer_oct_m::loct_1dminimize::minimize_multidim_nlopt ( integer, intent(out)  ierr, integer, intent(in)  method, integer, intent(in)  dim, real(real64), dimension(:), intent(inout)  x, real(real64), intent(in)  step, real(real64), intent(in)  toldr, integer, intent(in)  maxiter,   f, real(real64), intent(out)  minimum, real(real64), dimension(:), intent(in), optional  lb, real(real64), dimension(:), intent(in), optional  ub  )

private

Definition at line 268 of file minimizer.F90.

minimize_multidim()

subroutine minimizer_oct_m::loct_1dminimize::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
	)

Definition at line 296 of file minimizer.F90.

minimize_sd()

subroutine minimizer_oct_m::loct_1dminimize::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 329 of file minimizer.F90.

minimize_fire()

subroutine minimizer_oct_m::loct_1dminimize::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)  gradf, 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 space_dim. This is used for internal dot products.

Further modifications of the algorithms are done following the LAMMPS paper: See J. Gu\U000000e9nol\U000000e9, et al. Computational Materials Science 175 (2020) 109584.

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 x(1:dim)
[in]	step	Time-step of the algorithm
[in]	tolgrad	Tolerance for the gradient
[in]	maxiter	Maximum number of iterations
	gradf	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 378 of file minimizer.F90.

prevent_large_changes()

subroutine minimizer_oct_m::loct_1dminimize::prevent_large_changes ( integer, intent(in)  dim, integer, intent(in)  space_dim, real(real64), dimension(:), intent(inout)  dr_i, real(real64), dimension(:), intent(inout)  dr_atoms  )

private

Prevents too large change in atomic coordinates.

Parameters

[in]	dim	Number of degrees of freedom. Assumed to be space_dim * N
[in]	space_dim	Spatial dimensions

Definition at line 562 of file minimizer.F90.

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The documentation for this interface was generated from the following file:

• math/minimizer.F90