m_ia_angle Module

Angle potentials

  • Style none: None
  • Style cos: Cosine. , where is the complementary bond angle.
  • Style harm: Harmonic. , where is the complementary bond angle.
  • Style tab : Tabulated potential

Uses

  • module~~m_ia_angle~~UsesGraph module~m_ia_angle m_ia_angle module~m_constants_math m_constants_math module~m_ia_angle->module~m_constants_math module~m_ia_types m_ia_types module~m_ia_angle->module~m_ia_types module~m_precision m_precision module~m_ia_angle->module~m_precision module~m_spline m_spline module~m_ia_angle->module~m_spline 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_angle~~UsedByGraph module~m_ia_angle m_ia_angle module~m_interaction m_interaction module~m_interaction->module~m_ia_angle 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_angle_setup(specs)

Sets up parameters for angle potentials

Arguments

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

public subroutine ia_get_angle_energy(rim1, ri, rip1, specs, enrg)

Calculates the energy due to an angle potential.

Arguments

Type IntentOptional Attributes Name
real(kind=rp), intent(in), dimension(3) :: rim1
real(kind=rp), intent(in), dimension(3) :: ri
real(kind=rp), intent(in), dimension(3) :: rip1
type(ia_specs_t), intent(in) :: specs
real(kind=rp), intent(out) :: enrg

public subroutine ang_cos(ctheta, specs, enrg)

Calculates energy for angular cosine interaction. params(1) = k

Arguments

Type IntentOptional Attributes Name
real(kind=rp), intent(in) :: ctheta
type(ia_specs_t), intent(in) :: specs
real(kind=rp), intent(out) :: enrg

public subroutine ang_harm(ctheta, specs, enrg)

Calculates energy for harmonic angular interaction. params(1) = k

Arguments

Type IntentOptional Attributes Name
real(kind=rp), intent(in) :: ctheta
type(ia_specs_t), intent(in) :: specs
real(kind=rp), intent(out) :: enrg

public subroutine ang_tab_set(specs)

Setter for tabulated interaction. params(1) = vtltmin, params(2) = vtgtmax, params(3) = intrp_meth, params(4) = flag_bc cache(1) = tmin, cache(2) = tmax

Arguments

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

public subroutine ang_tab(r, specs, enrg, ierr)

Calculates energy for tabulated interaction.

Arguments

Type IntentOptional Attributes Name
real(kind=rp), intent(in) :: r
type(ia_specs_t), intent(in) :: specs
real(kind=rp), intent(out) :: enrg
integer, intent(out) :: ierr