diff --git a/src/input_cp2k_motion_print.F b/src/input_cp2k_motion_print.F index 6e140e1ce1..118e0416e3 100644 --- a/src/input_cp2k_motion_print.F +++ b/src/input_cp2k_motion_print.F @@ -30,8 +30,7 @@ MODULE input_cp2k_motion_print section_create,& section_release,& section_type - USE string_utilities, ONLY: newline,& - s2a + USE string_utilities, ONLY: s2a #include "./base/base_uses.f90" IMPLICIT NONE @@ -108,12 +107,13 @@ SUBROUTINE create_motion_print_section(section) CALL section_release(print_key) CALL cp_print_key_section_create(print_key, __LOCATION__, "VELOCITIES", & - description="Controls the output of the velocities."//newline// & - "The default unit for velocities is bohr/au_time. The au_time is derived from the "// & - "hbar value (1.054e-34 J*sec) and the value of the hartree unit of energy "// & - "(27.21 eV or 4.359e-18 J) as hbar/Ehartree = 2.42e-17 sec = 0.0242 fs. "// & - "Having an atom with a mass m in AMU the kinetic energy 1/2mv^2 will be obtained "// & - "in Hartree (i.e. au) multiplying by 911.447 .", & + description="Controls the output of the atomic velocities. "// & + "The default unit for the atomic velocities $v$ is bohr/au_time. "// & + "The kinetic energy $K_i$ in [hartree] of an atom $i$ with mass $m_i$ in "// & + "atomic mass units [amu] (or just [u]) and velocity $v_i$ can be obtained by "// & + "$K_i = \frac{1}{2}f_u\,m_i\,v_i^2$ with $f_u = 1822.888$ as conversion factor "// & + "from [u] to [a.u.]. $f_u$ is printed in full precision in the top of the CP2K "// & + "output for print level MEDIUM or higher.", & print_level=high_print_level, common_iter_levels=1, & filename="", unit_str="bohr*au_t^-1") CALL add_format_keyword(keyword, print_key, pos=.FALSE., &