Documentation for module neb_opt_utils

Module with utility to perform MD Nudged Elastic Band Calculation

source: neb_opt_utils.F
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public Subroutines/Functions:

Performes few basic operations for the NEB DIIS optimization
Perform a line minimization search in optimizing a NEB with DIIS

FUNCTIONaccept_diis_step(apply_diis, n_diis, err, crr, set_err, sline, coords, check_diis, iw2)

Performes few basic operations for the NEB DIIS optimization

Return Value ::
LOGICAL
Arguments:
LOGICAL,
INTENT(in)
:: apply_diis ...
INTEGER,
INTENT(in)
:: n_diis ...
REAL(dp),
POINTER
:: err(:,:) ...
REAL(dp),
POINTER
:: crr(:,:) ...
INTEGER,
POINTER
:: set_err(:) ...
POINTER
:: sline ...
POINTER
:: coords ...
LOGICAL,
INTENT(in)
:: check_diis ...
INTEGER,
INTENT(in)
:: iw2 ...

SUBROUTINEneb_ls(stepsize, sline, rep_env, neb_env, coords, energies, forces, vels, particle_set, iw, output_unit, distances, diis_section, iw2)

Perform a line minimization search in optimizing a NEB with DIIS

Arguments:
REAL(dp),
INTENT(inout)
:: stepsize ...
POINTER
:: sline ...
POINTER
:: rep_env ...
TYPE(neb_type),
OPTIONAL, POINTER
:: neb_env ...
POINTER
:: coords ...
REAL(dp),
INTENT(inout)
:: energies(:) ...
POINTER
:: forces ...
POINTER
:: vels ...
POINTER
:: particle_set(:) ...
INTEGER,
INTENT(in)
:: iw ...
INTEGER,
INTENT(in)
:: output_unit ...
REAL(dp),
INTENT(inout)
:: distances(:) ...
POINTER
:: diis_section ...
INTEGER,
INTENT(in)
:: iw2 ...