39#include "../base/base_uses.f90"
43 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'cell_opt'
59 CHARACTER(len=*),
PARAMETER :: routinen =
'cp_cell_opt'
61 INTEGER :: handle, step_start_val
62 REAL(kind=
dp),
DIMENSION(:),
POINTER :: x0
69 CALL timeset(routinen, handle)
71 cpassert(
ASSOCIATED(force_env))
72 cpassert(
ASSOCIATED(globenv))
73 NULLIFY (gopt_param, force_env_section, gopt_env, x0)
74 root_section => force_env%root_section
75 force_env_section => force_env%force_env_section
80 CALL gopt_f_create(gopt_env, gopt_param, force_env=force_env, globenv=globenv, &
81 geo_opt_section=geo_section)
86 CALL cp_iterate(logger%iter_info, iter_nr=step_start_val)
87 CALL cp_cell_opt_low(force_env, globenv, gopt_param, gopt_env, &
88 force_env_section, geo_section, x0)
95 DEALLOCATE (gopt_param)
111 SUBROUTINE cp_cell_opt_low(force_env, globenv, gopt_param, gopt_env, force_env_section, &
118 REAL(kind=
dp),
DIMENSION(:),
POINTER :: x0
120 cpassert(
ASSOCIATED(force_env))
121 cpassert(
ASSOCIATED(globenv))
122 cpassert(
ASSOCIATED(gopt_param))
123 cpassert(
ASSOCIATED(gopt_env))
124 cpassert(
ASSOCIATED(x0))
125 cpassert(
ASSOCIATED(force_env_section))
126 cpassert(
ASSOCIATED(geo_section))
127 mark_used(force_env_section)
129 SELECT CASE (gopt_param%method_id)
132 geo_section, gopt_env, x0)
135 geo_section, gopt_env, x0)
137 CALL geoopt_cg(force_env, gopt_param, globenv, &
138 geo_section, gopt_env, x0)
143 END SUBROUTINE cp_cell_opt_low
Routines for Geometry optimization using BFGS algorithm.
recursive subroutine, public geoopt_bfgs(force_env, gopt_param, globenv, geo_section, gopt_env, x0)
Main driver for BFGS geometry optimizations.
performs CELL optimization
subroutine, public cp_cell_opt(force_env, globenv)
Main driver to perform geometry optimization.
Routines for Geometry optimization using Conjugate Gradients.
recursive subroutine, public geoopt_cg(force_env, gopt_param, globenv, geo_section, gopt_env, x0, do_update)
Driver for conjugate gradient optimization technique.
Main driver for L-BFGS optimizer.
subroutine, public geoopt_lbfgs(force_env, gopt_param, globenv, geo_section, gopt_env, x0)
...
various routines to log and control the output. The idea is that decisions about where to log should ...
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
subroutine, public cp_iterate(iteration_info, last, iter_nr, increment, iter_nr_out)
adds one to the actual iteration
subroutine, public cp_rm_iter_level(iteration_info, level_name, n_rlevel_att)
Removes an iteration level.
subroutine, public cp_add_iter_level(iteration_info, level_name, n_rlevel_new)
Adds an iteration level.
Interface for the force calculations.
Define type storing the global information of a run. Keep the amount of stored data small....
contains a functional that calculates the energy and its derivatives for the geometry optimizer
subroutine, public gopt_f_create_x0(gopt_env, x0)
returns the value of the parameters for the actual configuration
contains a functional that calculates the energy and its derivatives for the geometry optimizer
recursive subroutine, public gopt_f_create(gopt_env, gopt_param, force_env, globenv, geo_opt_section, eval_opt_geo)
...
recursive subroutine, public gopt_f_release(gopt_env)
...
contains typo and related routines to handle parameters controlling the GEO_OPT module
subroutine, public gopt_param_read(gopt_param, gopt_section, type_id)
reads the parameters of the geopmetry optimizer
Defines the basic variable types.
integer, parameter, public dp
type of a logger, at the moment it contains just a print level starting at which level it should be l...
wrapper to abstract the force evaluation of the various methods
contains the initially parsed file and the initial parallel environment
calculates the potential energy of a system, and its derivatives