cell_opt_utils.F File Reference

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

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	cell_opt_utils::gopt_new_logger_create (new_logger, root_section, para_env, project_name, id_run)
	creates a new logger used for cell optimization algorithm
subroutine, public	cell_opt_utils::gopt_new_logger_release (new_logger, root_section, para_env, project_name, id_run)
	releases a new logger used for cell optimization algorithm
subroutine, public	cell_opt_utils::read_external_press_tensor (geo_section, cell, pres_ext, mtrx, rot)
	Reads the external pressure tensor.
subroutine, public	cell_opt_utils::get_dg_dh (gradient, av_ptens, pres_ext, cell, mtrx, keep_angles, keep_symmetry, pres_int, pres_constr, constraint_id)
	Computes the derivatives for the cell.
subroutine, public	cell_opt_utils::apply_cell_constraints (gradient, cell, keep_angles, keep_symmetry, constraint_id)
	Apply cell constraints.