cell_opt_utils.F File Reference

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

Go to the source code of this file.

Modules
module	cell_opt_utils
	Parse CELL_OPT constraints, build symmetry constraint rows, and compute the cell enthalpy gradient.

Functions/Subroutines
subroutine, public	cell_opt_utils::read_external_press_tensor (geo_section, cell, pres_ext, mtrx, input_to_opt)
	Reads the external pressure tensor.
subroutine, public	cell_opt_utils::parse_cell_constraint (constraint_tokens, cell, explicit, mask)
	Parses the tokens of the CONSTRAINT keyword into a cell component mask.
pure character(len=default_string_length) function, public	cell_opt_utils::cell_opt_constraint_label (mask)
	Returns the label of the cell constraint mask.
subroutine, public	cell_opt_utils::symmetry_constraint_rows (symmetry_id, mask, lin_w, n_lin_rows, eq_pair, n_eq_rows)
	Translate a crystal system into cell constraint rows.
integer function, public	cell_opt_utils::spgr_point_group_symmetry_id (spgr, cell)
	Identify the canonical crystal system preserved by a space group's point group.
pure subroutine, public	cell_opt_utils::parse_token (token, accepted, token_mask, reject_reason)
	Classify one CONSTRAINT token without aborting (decision half of the parser).
subroutine, public	cell_opt_utils::get_dg_dh (gradient, av_ptens, pres_ext, cell, mtrx, pres_int)
	Computes the derivatives for the cell.