Interface Minim

this -- type(Metapotential), intent(inout), target

metapotential to evaluate energy/forces with

at -- type(Atoms), intent(inout), target

starting configuration

method -- character(*), intent(in)

passed to minim()

convergence_tol -- real(dp), intent(in)

Minimisation is treated as converged once $\vert\mathbf{\nabla}f\vert^2 <$ convergence_tol.

max_steps -- integer, intent(in)

Maximum number of steps

linminroutine -- character(*), intent(in), optional

Name of the line minisation routine to use, passed to base minim()

do_print -- logical, optional

if true, print configurations using minim's hook()

print_inoutput -- type(inoutput), intent(inout), optional, target

inoutput object to print configs to, needed if do_print is true

print_cinoutput -- type(cinoutput), intent(inout), optional, target

cinoutput object to print configs to, needed if do_print is true

do_pos, do_lat -- logical, optional

do relaxation w.r.t. positions and/or lattice (is neither is included, do both)

args_str -- character(len=*), intent(in), optional

arguments to pass to calc()

eps_guess -- real(dp), intent(in), optional

eps_guess argument to pass to minim

use_n_minim -- logical, intent(in), optional

if true, use n_minim instead of minim

use_fire -- logical, intent(in), optional

if true, use fire_minim instead of minim

lattice_fix -- logical, optional, dimension(3,3)

Mask to fix some components of lattice. Defaults to all false.

hook_print_interval -- integer, intent(in), optional

how often to print xyz from hook function

Return value -- integer

test_gradient interface