m_ia_dihedral Module

Dihedral potentials

*Style 0: None


Uses

  • module~~m_ia_dihedral~~UsesGraph module~m_ia_dihedral m_ia_dihedral module~m_constants_math m_constants_math module~m_ia_dihedral->module~m_constants_math module~m_ia_types m_ia_types module~m_ia_dihedral->module~m_ia_types module~m_precision m_precision module~m_ia_dihedral->module~m_precision module~m_constants_math->module~m_precision module~m_ia_types->module~m_precision iso_fortran_env iso_fortran_env module~m_precision->iso_fortran_env

Used by

  • module~~m_ia_dihedral~~UsedByGraph module~m_ia_dihedral m_ia_dihedral module~m_interaction m_interaction module~m_interaction->module~m_ia_dihedral module~m_mc_moves m_mc_moves module~m_mc_moves->module~m_interaction module~m_mc_solver m_mc_solver module~m_mc_solver->module~m_interaction module~m_mc_solver->module~m_mc_moves module~m_setup m_setup module~m_setup->module~m_interaction module~m_setup->module~m_mc_solver program~main main program~main->module~m_mc_solver program~main->module~m_setup

Subroutines

public subroutine ia_dihedral_setup(specs)

Sets up parameters for dihedral potentials

Arguments

Type IntentOptional Attributes Name
type(ia_specs_t), intent(inout) :: specs

public subroutine ia_get_dihedral_energy(ri, rj, rk, rl, specs, enrg)

Calculates the energy due to a dihedral.

Arguments

Type IntentOptional Attributes Name
real(kind=rp), intent(in), dimension(3) :: ri
real(kind=rp), intent(in), dimension(3) :: rj
real(kind=rp), intent(in), dimension(3) :: rk
real(kind=rp), intent(in), dimension(3) :: rl
type(ia_specs_t), intent(in) :: specs
real(kind=rp), intent(out) :: enrg