gopt_f_methods.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Modules
module	gopt_f_methods
	contains a functional that calculates the energy and its derivatives for the geometry optimizer

Functions/Subroutines
subroutine, public	gopt_f_methods::gopt_f_create_x0 (gopt_env, x0)
	returns the value of the parameters for the actual configuration
subroutine, public	gopt_f_methods::cp_eval_at (gopt_env, x, f, gradient, master, para_env)
	evaluete the potential energy and its gradients using an array with same dimension as the particle_set
subroutine, public	gopt_f_methods::gopt_f_ii (its, output_unit)
	Prints iteration step of the optimization procedure on screen.
subroutine, public	gopt_f_methods::gopt_f_io_init (gopt_env, output_unit, opt_energy, wildcard, its, used_time)
	Handles the Output during an optimization run.
subroutine, public	gopt_f_methods::gopt_f_io (gopt_env, force_env, root_section, its, opt_energy, output_unit, eold, emin, wildcard, gopt_param, ndf, dx, xi, conv, pred, rat, step, rad, used_time)
	Handles the Output during an optimization run.
recursive subroutine, public	gopt_f_methods::gopt_f_io_finalize (gopt_env, force_env, x0, conv, its, root_section, para_env, master, output_unit)
	Handles the Output at the end of an optimization run.
subroutine, public	gopt_f_methods::print_geo_opt_header (gopt_env, output_unit, label)
	...
subroutine, public	gopt_f_methods::print_geo_opt_nc (gopt_env, output_unit)
	...
subroutine, public	gopt_f_methods::apply_cell_change (gopt_env, cell, x, update_forces)
	Apply coordinate transformations after cell (shape) change.
subroutine, public	gopt_f_methods::gopt_f_space_group_show (gopt_env, geo_section, output_unit)
	Identify and print the space group of the current structure (SHOW_SPACE_GROUP).
subroutine, public	gopt_f_methods::gopt_f_set_h_ref (gopt_env, h_ref)
	Update the reference cell in gopt_env and spgrcell_ref.
subroutine, public	gopt_f_methods::gopt_f_restore_cell_manifold (gopt_env, reference_cell, x0)
	Re-anchor the cell constraint manifold at reference_cell and remap x0.
subroutine, public	gopt_f_methods::gopt_f_project_coord (gopt_env, x)
	Project optimizer coordinates onto the space-group-invariant subspace.
subroutine, public	gopt_f_methods::gopt_f_project_vector (gopt_env, v)
	Project a gradient, step, or search direction onto the space-group subspace.