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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_f_create_x0 (gopt_env, x0) |
| returns the value of the parameters for the actual configuration | |
| subroutine, public | gopt_f_ii (its, output_unit) |
| Prints iteration step of the optimization procedure on screen. | |
| subroutine, public | 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_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_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 | print_geo_opt_header (gopt_env, output_unit, label) |
| ... | |
| subroutine, public | print_geo_opt_nc (gopt_env, output_unit) |
| ... | |
| subroutine, public | apply_cell_change (gopt_env, cell, x, update_forces) |
| Apply coordinate transformations after cell (shape) change. | |
contains a functional that calculates the energy and its derivatives for the geometry optimizer
| subroutine, public gopt_f_methods::gopt_f_create_x0 | ( | type(gopt_f_type), pointer | gopt_env, |
| real(kind=dp), dimension(:), pointer | x0 | ||
| ) |
returns the value of the parameters for the actual configuration
| gopt_env | the geometry optimization environment you want the info about x0: the parameter vector (is allocated by this routine) |
| x0 | ... |
Definition at line 127 of file gopt_f_methods.F.
| subroutine, public gopt_f_methods::gopt_f_ii | ( | integer, intent(in) | its, |
| integer, intent(in) | output_unit | ||
| ) |
Prints iteration step of the optimization procedure on screen.
| its | ... |
| output_unit | ... |
Definition at line 196 of file gopt_f_methods.F.
| subroutine, public gopt_f_methods::gopt_f_io_init | ( | type(gopt_f_type), pointer | gopt_env, |
| integer, intent(in) | output_unit, | ||
| real(kind=dp) | opt_energy, | ||
| character(len=5) | wildcard, | ||
| integer, intent(in) | its, | ||
| real(kind=dp) | used_time | ||
| ) |
Handles the Output during an optimization run.
| gopt_env | ... |
| output_unit | ... |
| opt_energy | ... |
| wildcard | ... |
| its | ... |
| used_time | ... |
Definition at line 219 of file gopt_f_methods.F.
| subroutine, public gopt_f_methods::gopt_f_io | ( | type(gopt_f_type), pointer | gopt_env, |
| type(force_env_type), pointer | force_env, | ||
| type(section_vals_type), pointer | root_section, | ||
| integer, intent(in) | its, | ||
| real(kind=dp), intent(in) | opt_energy, | ||
| integer, intent(in) | output_unit, | ||
| real(kind=dp) | eold, | ||
| real(kind=dp) | emin, | ||
| character(len=5) | wildcard, | ||
| type(gopt_param_type), pointer | gopt_param, | ||
| integer, intent(in), optional | ndf, | ||
| real(kind=dp), dimension(:), intent(in), optional | dx, | ||
| real(kind=dp), dimension(:), optional, pointer | xi, | ||
| logical, optional | conv, | ||
| real(kind=dp), intent(in), optional | pred, | ||
| real(kind=dp), intent(in), optional | rat, | ||
| real(kind=dp), intent(in), optional | step, | ||
| real(kind=dp), intent(in), optional | rad, | ||
| real(kind=dp) | used_time | ||
| ) |
Handles the Output during an optimization run.
| 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 | ... |
Definition at line 318 of file gopt_f_methods.F.
| recursive subroutine, public gopt_f_methods::gopt_f_io_finalize | ( | type(gopt_f_type), pointer | gopt_env, |
| type(force_env_type), pointer | force_env, | ||
| real(kind=dp), dimension(:), pointer | x0, | ||
| logical | conv, | ||
| integer | its, | ||
| type(section_vals_type), pointer | root_section, | ||
| type(mp_para_env_type), pointer | para_env, | ||
| integer, intent(in) | master, | ||
| integer, intent(in) | output_unit | ||
| ) |
Handles the Output at the end of an optimization run.
| gopt_env | ... |
| force_env | ... |
| x0 | ... |
| conv | ... |
| its | ... |
| root_section | ... |
| para_env | ... |
| master | ... |
| output_unit | ... |
Definition at line 473 of file gopt_f_methods.F.
| subroutine, public gopt_f_methods::print_geo_opt_header | ( | type(gopt_f_type), pointer | gopt_env, |
| integer, intent(in) | output_unit, | ||
| character(len=*), intent(in) | label | ||
| ) |
...
| gopt_env | ... |
| output_unit | ... |
| label | ... |
Definition at line 985 of file gopt_f_methods.F.
| subroutine, public gopt_f_methods::print_geo_opt_nc | ( | type(gopt_f_type), pointer | gopt_env, |
| integer, intent(in) | output_unit | ||
| ) |
...
| gopt_env | ... |
| output_unit | ... |
Definition at line 1024 of file gopt_f_methods.F.
| subroutine, public gopt_f_methods::apply_cell_change | ( | type(gopt_f_type), pointer | gopt_env, |
| type(cell_type), pointer | cell, | ||
| real(kind=dp), dimension(:), pointer | x, | ||
| logical, intent(in) | update_forces | ||
| ) |
Apply coordinate transformations after cell (shape) change.
| gopt_env | ... |
| cell | ... |
| x | ... |
| update_forces | ... |
Definition at line 1107 of file gopt_f_methods.F.
1.9.8