Documentation for module dimer_utils

Contains utilities for a Dimer Method calculations

source: dimer_utils.F
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public Subroutines/Functions:

This function orthonormalize the vector for the rotational search
SUBROUTINE
rotate_dimer (nvec, theta, dt)
Performs a rotation of the unit dimer vector
Updates the orientation of the dimer vector in the input file

Parameters:

REAL(dp)
:: dimer_thrs = epsilon(0.0_dp)*1.0e4_dp

SUBROUTINEget_theta(gradient, dimer_env, norm)

This function orthonormalize the vector for the rotational search

Arguments:
REAL(dp)
:: gradient(:) ...
POINTER
:: dimer_env ...
REAL(dp),
INTENT(out)
:: norm ...

SUBROUTINErotate_dimer(nvec, theta, dt)

Performs a rotation of the unit dimer vector

Arguments:
REAL(dp),
POINTER
:: nvec(:) ...
REAL(dp),
POINTER
:: theta(:) ...
REAL(dp)
:: dt ...

SUBROUTINEupdate_dimer_vec(dimer_env, motion_section)

Updates the orientation of the dimer vector in the input file

Arguments:
POINTER
:: dimer_env ...
POINTER
:: motion_section ...