Documentation for module gopt_f_methods

contains a functional that calculates the energy and its derivatives for the geometry optimizer

source: gopt_f_methods.F
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public Subroutines/Functions:

Apply coordinate transformations after cell (shape) change
returns the value of the parameters for the actual configuration
SUBROUTINE
gopt_f_ii (its, output_unit)
Prints iteration step of the optimization procedure on screen
Handles the Output during an optimization run
Handles the Output at the end of an optimization run
Handles the Output during an optimization run
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SUBROUTINEapply_cell_change(gopt_env, cell, x, update_forces)

Apply coordinate transformations after cell (shape) change

Arguments:
POINTER
:: gopt_env ...
TYPE(cell_type),
POINTER
:: cell ...
REAL(dp),
POINTER
:: x(:) ...
LOGICAL,
INTENT(in)
:: update_forces ...

SUBROUTINEgopt_f_create_x0(gopt_env, x0)

returns the value of the parameters for the actual configuration

Arguments:
POINTER
:: gopt_env the geometry optimization environment you want the info about x0: the parameter vector (is allocated by this routine)
REAL(dp),
POINTER
:: x0(:) ...

SUBROUTINEgopt_f_ii(its, output_unit)

Prints iteration step of the optimization procedure on screen

Arguments:
INTEGER,
INTENT(in)
:: its ...
INTEGER,
INTENT(in)
:: output_unit ...

SUBROUTINEgopt_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

Arguments:
POINTER
:: gopt_env ...
POINTER
:: force_env ...
POINTER
:: root_section ...
INTEGER,
INTENT(in)
:: its ...
REAL(dp),
INTENT(in)
:: opt_energy ...
INTEGER,
INTENT(in)
:: output_unit ...
REAL(dp)
:: eold ...
REAL(dp)
:: emin ...
CHARACTER(5)
:: wildcard ...
POINTER
:: gopt_param ...
INTEGER,
INTENT(in),
OPTIONAL
:: ndf ...
REAL(dp),
INTENT(in),
OPTIONAL
:: dx(:) ...
REAL(dp),
OPTIONAL, POINTER
:: xi(:) ...
LOGICAL,
OPTIONAL
:: conv ...
REAL(dp),
INTENT(in),
OPTIONAL
:: pred ...
REAL(dp),
INTENT(in),
OPTIONAL
:: rat ...
REAL(dp),
INTENT(in),
OPTIONAL
:: step ...
REAL(dp),
INTENT(in),
OPTIONAL
:: rad ...
REAL(dp)
:: used_time ...

RECURSIVE SUBROUTINEgopt_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

Arguments:
POINTER
:: gopt_env ...
POINTER
:: force_env ...
REAL(dp),
POINTER
:: x0(:) ...
LOGICAL
:: conv ...
INTEGER
:: its ...
POINTER
:: root_section ...
POINTER
:: para_env ...
INTEGER,
INTENT(in)
:: master ...
INTEGER,
INTENT(in)
:: output_unit ...

SUBROUTINEgopt_f_io_init(gopt_env, output_unit, opt_energy, wildcard, its, used_time)

Handles the Output during an optimization run

Arguments:
POINTER
:: gopt_env ...
INTEGER,
INTENT(in)
:: output_unit ...
REAL(dp)
:: opt_energy ...
CHARACTER(5)
:: wildcard ...
INTEGER,
INTENT(in)
:: its ...
REAL(dp)
:: used_time ...