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CP2K 2.4 (Revision 12889)
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info for the optimizer (see the description of this module) More...
Collaboration diagram for cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type:Private Attributes | |
| CHARACTER(len=60) | task |
| CHARACTER(len=60) | csave |
| LOGICAL, dimension(4) | lsave |
| INTEGER | m |
| INTEGER | print_every |
| INTEGER | master |
| INTEGER | max_f_per_iter |
| INTEGER | status |
| INTEGER | n_iter |
| INTEGER | ref_count |
| INTEGER | id_nr |
| INTEGER, dimension(:), pointer | kind_of_bound |
| INTEGER, dimension(:), pointer | i_work_array |
| INTEGER, dimension(:), pointer | isave |
| REAL(kind=dp) | f |
| REAL(kind=dp) | wanted_relative_f_delta |
| REAL(kind=dp) | wanted_projected_gradient |
| REAL(kind=dp) | last_f |
| REAL(kind=dp) | projected_gradient |
| REAL(kind=dp) | eold |
| REAL(kind=dp) | emin |
| REAL(kind=dp), dimension(:), pointer | x |
| REAL(kind=dp), dimension(:), pointer | lower_bound |
| REAL(kind=dp), dimension(:), pointer | upper_bound |
| REAL(kind=dp), dimension(:), pointer | gradient |
| REAL(kind=dp), dimension(:), pointer | dsave |
| REAL(kind=dp), dimension(:), pointer | work_array |
| TYPE(cp_para_env_type), pointer | para_env |
| TYPE(gopt_f_type), pointer | obj_funct |
info for the optimizer (see the description of this module)
| task | the actual task of the optimizer (in the master it is up to date, in case of error also the slaves one get updated. |
| csave | internal character string used by the lbfgs optimizer, meaningful only in the master |
| lsave | logical array used by the lbfgs optimizer, updated only in the master On exit with task = 'NEW_X', the following information is available: lsave(1) = .true. the initial x did not satisfy the bounds; lsave(2) = .true. the problem contains bounds; lsave(3) = .true. each variable has upper and lower bounds. |
| ref_count | reference count (see doc/ReferenceCounting.html) |
| id_nr | identification number (unique) |
| m | the dimension of the subspace used to approximate the second derivative |
| print_every | every how many iterations output should be written. if 0 only at end, if print_every<0 never |
| master | the pid of the master processor |
| max_f_per_iter | the maximum number of function evaluations per iteration |
| status | 0: just initialized, 1: f g calculation, 2: begin new iteration, 3: ended iteration, 4: normal (converged) exit, 5: abnormal (error) exit, 6: daellocated |
| n_iter | the actual iteration number |
| kind_of_bound | an array with 0 (no bound), 1 (lower bound), 2 (both bounds), 3 (upper bound), to describe the bounds of every variable |
| i_work_array | an integer workarray of dimension 3*n, present only in the master |
| isave | is an INTEGER working array of dimension 44. On exit with task = 'NEW_X', it contains information that the user may want to access: |
| isave | (30) = the current iteration number; |
| isave | (34) = the total number of function and gradient evaluations; |
| isave | (36) = the number of function value or gradient evaluations in the current iteration; |
| isave | (38) = the number of free variables in the current iteration; |
| isave | (39) = the number of active constraints at the current iteration; |
| f | the actual best value of the object function |
| wanted_relative_f_delta | the wanted relative error on f (to be multiplied by epsilon), 0.0 -> no check |
| wanted_projected_gradient | the wanted error on the projected gradient (hessian times the gradient), 0.0 -> no check |
| last_f | the value of f in the last iteration |
| projected_gradient | the value of the sup norm of the projected gradient |
| x | the actual evaluation point (best one if converged or stopped) |
| lower_bound | the lower bounds |
| upper_bound | the upper bounds |
| gradient | the actual gradient |
| dsave | info date for lbfgs (master only) |
| work_array | a work array for lbfgs (master only) |
| para_env | the parallel environment for this optimizer |
| obj_funct | the objective function to be optimized |
Definition at line 181 of file cp_lbfgs_optimizer_gopt.f90.
CHARACTER (len=60) cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::csave [private] |
Definition at line 183 of file cp_lbfgs_optimizer_gopt.f90.
REAL(kind=dp),dimension(:),pointer cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::dsave [private] |
Definition at line 190 of file cp_lbfgs_optimizer_gopt.f90.
REAL(kind=dp) cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::emin [private] |
Definition at line 188 of file cp_lbfgs_optimizer_gopt.f90.
REAL(kind=dp) cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::eold [private] |
Definition at line 188 of file cp_lbfgs_optimizer_gopt.f90.
REAL(kind=dp) cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::f [private] |
Definition at line 188 of file cp_lbfgs_optimizer_gopt.f90.
REAL(kind=dp),dimension(:),pointer cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::gradient [private] |
Definition at line 190 of file cp_lbfgs_optimizer_gopt.f90.
INTEGER,dimension(:),pointer cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::i_work_array [private] |
Definition at line 187 of file cp_lbfgs_optimizer_gopt.f90.
Definition at line 186 of file cp_lbfgs_optimizer_gopt.f90.
INTEGER,dimension(:),pointer cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::isave [private] |
Definition at line 187 of file cp_lbfgs_optimizer_gopt.f90.
INTEGER,dimension(:),pointer cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::kind_of_bound [private] |
Definition at line 187 of file cp_lbfgs_optimizer_gopt.f90.
REAL(kind=dp) cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::last_f [private] |
Definition at line 188 of file cp_lbfgs_optimizer_gopt.f90.
REAL(kind=dp),dimension(:),pointer cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::lower_bound [private] |
Definition at line 190 of file cp_lbfgs_optimizer_gopt.f90.
LOGICAL,dimension (4) cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::lsave [private] |
Definition at line 184 of file cp_lbfgs_optimizer_gopt.f90.
Definition at line 185 of file cp_lbfgs_optimizer_gopt.f90.
Definition at line 185 of file cp_lbfgs_optimizer_gopt.f90.
Definition at line 185 of file cp_lbfgs_optimizer_gopt.f90.
Definition at line 185 of file cp_lbfgs_optimizer_gopt.f90.
TYPE(gopt_f_type),pointer cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::obj_funct [private] |
Definition at line 193 of file cp_lbfgs_optimizer_gopt.f90.
TYPE(cp_para_env_type),pointer cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::para_env [private] |
Definition at line 192 of file cp_lbfgs_optimizer_gopt.f90.
Definition at line 185 of file cp_lbfgs_optimizer_gopt.f90.
REAL(kind=dp) cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::projected_gradient [private] |
Definition at line 188 of file cp_lbfgs_optimizer_gopt.f90.
Definition at line 186 of file cp_lbfgs_optimizer_gopt.f90.
Definition at line 185 of file cp_lbfgs_optimizer_gopt.f90.
CHARACTER (len=60) cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::task [private] |
Definition at line 182 of file cp_lbfgs_optimizer_gopt.f90.
REAL(kind=dp),dimension(:),pointer cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::upper_bound [private] |
Definition at line 190 of file cp_lbfgs_optimizer_gopt.f90.
REAL(kind=dp) cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::wanted_projected_gradient [private] |
Definition at line 188 of file cp_lbfgs_optimizer_gopt.f90.
REAL(kind=dp) cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::wanted_relative_f_delta [private] |
Definition at line 188 of file cp_lbfgs_optimizer_gopt.f90.
REAL(kind=dp),dimension(:),pointer cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::work_array [private] |
Definition at line 190 of file cp_lbfgs_optimizer_gopt.f90.
REAL(kind=dp),dimension(:),pointer cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type::x [private] |
Definition at line 190 of file cp_lbfgs_optimizer_gopt.f90.
1.7.3