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(git:b77b4be)
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(git:b77b4be)
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contains a functional that calculates the energy and its derivatives for the geometry optimizer More...
Functions/Subroutines | |
| subroutine, public | 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 | 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 | read_external_press_tensor (geo_section, cell, pres_ext, mtrx, rot) |
| Reads the external pressure tensor. | |
| subroutine, public | 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 | apply_cell_constraints (gradient, cell, keep_angles, keep_symmetry, constraint_id) |
| Apply cell constraints. | |
contains a functional that calculates the energy and its derivatives for the geometry optimizer
| subroutine, public cell_opt_utils::gopt_new_logger_create | ( | type(cp_logger_type), pointer | new_logger, |
| type(section_vals_type), pointer | root_section, | ||
| type(mp_para_env_type), pointer | para_env, | ||
| character(len=default_string_length), intent(out) | project_name, | ||
| integer, intent(in) | id_run | ||
| ) |
creates a new logger used for cell optimization algorithm
| new_logger | ... |
| root_section | ... |
| para_env | ... |
| project_name | ... |
| id_run | ... |
Definition at line 76 of file cell_opt_utils.F.
| subroutine, public cell_opt_utils::gopt_new_logger_release | ( | type(cp_logger_type), pointer | new_logger, |
| type(section_vals_type), pointer | root_section, | ||
| type(mp_para_env_type), pointer | para_env, | ||
| character(len=default_string_length), intent(in) | project_name, | ||
| integer, intent(in) | id_run | ||
| ) |
releases a new logger used for cell optimization algorithm
| new_logger | ... |
| root_section | ... |
| para_env | ... |
| project_name | ... |
| id_run | ... |
Definition at line 140 of file cell_opt_utils.F.
| subroutine, public cell_opt_utils::read_external_press_tensor | ( | type(section_vals_type), pointer | geo_section, |
| type(cell_type), pointer | cell, | ||
| real(kind=dp), intent(out) | pres_ext, | ||
| real(kind=dp), dimension(3, 3), intent(out) | mtrx, | ||
| real(kind=dp), dimension(3, 3), intent(in) | rot | ||
| ) |
Reads the external pressure tensor.
| geo_section | ... |
| cell | ... |
| pres_ext | ... |
| mtrx | ... |
| rot | ... |
Definition at line 168 of file cell_opt_utils.F.
| subroutine, public cell_opt_utils::get_dg_dh | ( | real(kind=dp), dimension(:), pointer | gradient, |
| real(kind=dp), dimension(3, 3), intent(in) | av_ptens, | ||
| real(kind=dp), intent(in) | pres_ext, | ||
| type(cell_type), pointer | cell, | ||
| real(kind=dp), dimension(3, 3), intent(in) | mtrx, | ||
| logical, intent(in), optional | keep_angles, | ||
| logical, intent(in), optional | keep_symmetry, | ||
| real(kind=dp), intent(out) | pres_int, | ||
| real(kind=dp), intent(out) | pres_constr, | ||
| integer, intent(in), optional | constraint_id | ||
| ) |
Computes the derivatives for the cell.
| gradient | ... |
| av_ptens | ... |
| pres_ext | ... |
| cell | ... |
| mtrx | ... |
| keep_angles | ... |
| keep_symmetry | ... |
| pres_int | ... |
| pres_constr | ... |
| constraint_id | ... |
Definition at line 231 of file cell_opt_utils.F.
| subroutine, public cell_opt_utils::apply_cell_constraints | ( | real(kind=dp), dimension(:), pointer | gradient, |
| type(cell_type), pointer | cell, | ||
| logical, intent(in) | keep_angles, | ||
| logical, intent(in) | keep_symmetry, | ||
| integer, intent(in) | constraint_id | ||
| ) |
Apply cell constraints.
| gradient | ... |
| cell | ... |
| keep_angles | ... |
| keep_symmetry | ... |
| constraint_id | ... |
Definition at line 316 of file cell_opt_utils.F.
1.9.8