39#include "../base/base_uses.f90"
44 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'geo_opt'
57 SUBROUTINE cp_geo_opt(force_env, globenv, eval_opt_geo, rm_restart_info)
61 LOGICAL,
INTENT(IN),
OPTIONAL :: eval_opt_geo, rm_restart_info
63 CHARACTER(len=*),
PARAMETER :: routinen =
'cp_geo_opt'
65 INTEGER :: handle, step_start_val
66 LOGICAL :: my_rm_restart_info
67 REAL(kind=
dp),
DIMENSION(:),
POINTER :: x0
73 CALL timeset(routinen, handle)
75 cpassert(
ASSOCIATED(force_env))
76 cpassert(
ASSOCIATED(globenv))
77 NULLIFY (gopt_param, gopt_env, x0)
78 root_section => force_env%root_section
83 CALL gopt_f_create(gopt_env, gopt_param, force_env=force_env, globenv=globenv, &
84 geo_opt_section=geo_section, eval_opt_geo=eval_opt_geo)
89 CALL cp_iterate(logger%iter_info, iter_nr=step_start_val)
90 CALL cp_geo_opt_low(force_env, globenv, gopt_param, gopt_env, &
95 my_rm_restart_info = .true.
96 IF (
PRESENT(rm_restart_info)) my_rm_restart_info = rm_restart_info
97 IF (my_rm_restart_info) &
102 DEALLOCATE (gopt_param)
103 CALL timestop(handle)
116 REAL(kind=
dp),
DIMENSION(:),
POINTER :: x0
120 CHARACTER(len=*),
PARAMETER :: routinen =
'cp_rot_opt'
122 INTEGER :: handle, step_start_val
125 CALL timeset(routinen, handle)
127 cpassert(
ASSOCIATED(gopt_env))
128 cpassert(
ASSOCIATED(gopt_env%force_env))
129 cpassert(
ASSOCIATED(gopt_env%globenv))
133 CALL cp_iterate(logger%iter_info, iter_nr=step_start_val)
134 CALL cp_geo_opt_low(gopt_env%force_env, gopt_env%globenv, gopt_param, gopt_env, &
140 CALL timestop(handle)
153 SUBROUTINE cp_geo_opt_low(force_env, globenv, gopt_param, gopt_env, &
160 REAL(kind=
dp),
DIMENSION(:),
POINTER :: x0
162 cpassert(
ASSOCIATED(force_env))
163 cpassert(
ASSOCIATED(globenv))
164 cpassert(
ASSOCIATED(gopt_param))
165 cpassert(
ASSOCIATED(gopt_env))
166 cpassert(
ASSOCIATED(x0))
167 cpassert(
ASSOCIATED(geo_section))
169 SELECT CASE (gopt_param%method_id)
172 geo_section, gopt_env, x0)
175 geo_section, gopt_env, x0)
177 CALL geoopt_cg(force_env, gopt_param, globenv, &
178 geo_section, gopt_env, x0)
183 END SUBROUTINE cp_geo_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.
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.
performs geometry optimization
subroutine, public cp_geo_opt(force_env, globenv, eval_opt_geo, rm_restart_info)
Main driver to perform geometry optimization.
subroutine, public cp_rot_opt(gopt_env, x0, gopt_param, geo_section)
Main driver to perform rotation optimization for Dimer.
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