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module | cell_opt_utils |
| contains a functional that calculates the energy and its derivatives for the geometry optimizer
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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 More...
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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 More...
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subroutine, public | cell_opt_utils::read_external_press_tensor (geo_section, cell, pres_ext, mtrx, rot) |
| Reads the external pressure tensor. More...
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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. More...
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subroutine, public | cell_opt_utils::apply_cell_constraints (gradient, cell, keep_angles, keep_symmetry, constraint_id) |
| Apply cell constraints. More...
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