CP2K 2.4 (Revision 12889)
Private Attributes

cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type Struct Reference

info for the optimizer (see the description of this module) More...

Collaboration diagram for cp_lbfgs_optimizer_gopt::cp_lbfgs_opt_gopt_type:

List of all members.

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

Detailed Description

info for the optimizer (see the description of this module)

Parameters:
taskthe actual task of the optimizer (in the master it is up to date, in case of error also the slaves one get updated.
csaveinternal character string used by the lbfgs optimizer, meaningful only in the master
lsavelogical 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_countreference count (see doc/ReferenceCounting.html)
id_nridentification number (unique)
mthe dimension of the subspace used to approximate the second derivative
print_everyevery how many iterations output should be written. if 0 only at end, if print_every<0 never
masterthe pid of the master processor
max_f_per_iterthe maximum number of function evaluations per iteration
status0: just initialized, 1: f g calculation, 2: begin new iteration, 3: ended iteration, 4: normal (converged) exit, 5: abnormal (error) exit, 6: daellocated
n_iterthe actual iteration number
kind_of_boundan array with 0 (no bound), 1 (lower bound), 2 (both bounds), 3 (upper bound), to describe the bounds of every variable
i_work_arrayan integer workarray of dimension 3*n, present only in the master
isaveis 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;
fthe actual best value of the object function
wanted_relative_f_deltathe wanted relative error on f (to be multiplied by epsilon), 0.0 -> no check
wanted_projected_gradientthe wanted error on the projected gradient (hessian times the gradient), 0.0 -> no check
last_fthe value of f in the last iteration
projected_gradientthe value of the sup norm of the projected gradient
xthe actual evaluation point (best one if converged or stopped)
lower_boundthe lower bounds
upper_boundthe upper bounds
gradientthe actual gradient
dsaveinfo date for lbfgs (master only)
work_arraya work array for lbfgs (master only)
para_envthe parallel environment for this optimizer
obj_functthe objective function to be optimized
History
none
Author:
Fawzi Mohamed
Version:
2.2002

Definition at line 181 of file cp_lbfgs_optimizer_gopt.f90.


Member Data Documentation

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.

Definition at line 188 of file cp_lbfgs_optimizer_gopt.f90.

Definition at line 188 of file cp_lbfgs_optimizer_gopt.f90.

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.

Definition at line 187 of file cp_lbfgs_optimizer_gopt.f90.

Definition at line 186 of file cp_lbfgs_optimizer_gopt.f90.

Definition at line 187 of file cp_lbfgs_optimizer_gopt.f90.

Definition at line 187 of file cp_lbfgs_optimizer_gopt.f90.

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.

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.

Definition at line 193 of file cp_lbfgs_optimizer_gopt.f90.

Definition at line 192 of file cp_lbfgs_optimizer_gopt.f90.

Definition at line 185 of file cp_lbfgs_optimizer_gopt.f90.

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.

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.

Definition at line 188 of file cp_lbfgs_optimizer_gopt.f90.

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.


The documentation for this struct was generated from the following file: