set_screening_parameters Subroutine

public subroutine set_screening_parameters(eel_obj, m, p, d, u, i)

Subroutine to initialize the screening parameters

Arguments

Type IntentOptional Attributes Name
type(ommp_electrostatics_type), intent(inout) :: eel_obj
real(kind=rp), intent(in) :: m(4)
real(kind=rp), intent(in) :: p(4)
real(kind=rp), intent(in) :: d(4)
real(kind=rp), intent(in) :: u(4)
real(kind=rp), intent(in), optional :: i(4)

Calls

proc~~set_screening_parameters~~CallsGraph proc~set_screening_parameters set_screening_parameters proc~fatal_error fatal_error proc~set_screening_parameters->proc~fatal_error proc~ommp_message ommp_message proc~fatal_error->proc~ommp_message proc~close_output close_output proc~fatal_error->proc~close_output proc~close_output->proc~ommp_message

Called by

proc~~set_screening_parameters~~CalledByGraph proc~set_screening_parameters set_screening_parameters proc~assign_mpoles assign_mpoles proc~assign_mpoles->proc~set_screening_parameters proc~mmpol_init_from_mmp mmpol_init_from_mmp proc~mmpol_init_from_mmp->proc~set_screening_parameters proc~assign_pol assign_pol proc~assign_pol->proc~set_screening_parameters proc~init_eel_for_link_atom init_eel_for_link_atom proc~init_eel_for_link_atom->proc~assign_mpoles proc~ommp_init_mmp ommp_init_mmp proc~ommp_init_mmp->proc~mmpol_init_from_mmp proc~mmpol_init_from_xyz mmpol_init_from_xyz proc~mmpol_init_from_xyz->proc~assign_mpoles proc~mmpol_init_from_xyz->proc~assign_pol proc~ommp_system_from_qm_helper ommp_system_from_qm_helper proc~ommp_system_from_qm_helper->proc~assign_mpoles proc~ommp_system_from_qm_helper->proc~assign_pol proc~ommp_create_link_atom ommp_create_link_atom proc~ommp_create_link_atom->proc~init_eel_for_link_atom proc~c_ommp_init_mmp C_ommp_init_mmp proc~c_ommp_init_mmp->proc~ommp_init_mmp program~test_si_geomgrad test_SI_geomgrad program~test_si_geomgrad->proc~ommp_system_from_qm_helper proc~ommp_init_xyz ommp_init_xyz proc~ommp_init_xyz->proc~mmpol_init_from_xyz proc~c_ommp_system_from_qm_helper C_ommp_system_from_qm_helper proc~c_ommp_system_from_qm_helper->proc~ommp_system_from_qm_helper program~test_si_geomgrad_num test_SI_geomgrad_num program~test_si_geomgrad_num->proc~ommp_system_from_qm_helper proc~c_ommp_create_link_atom C_ommp_create_link_atom proc~c_ommp_create_link_atom->proc~ommp_create_link_atom proc~c_ommp_init_xyz C_ommp_init_xyz proc~c_ommp_init_xyz->proc~ommp_init_xyz

Contents

Source Code

set_screening_parameters

Source Code

    subroutine set_screening_parameters(eel_obj, m, p, d, u, i)
        !! Subroutine to initialize the screening parameters
       
        implicit none

        type(ommp_electrostatics_type), intent(inout) :: eel_obj
        real(rp), intent(in) :: m(4), p(4), d(4), u(4)
        real(rp), optional, intent(in) :: i(4)
        
        eel_obj%mscale = m
        eel_obj%pscale = p
        eel_obj%dscale = d
        eel_obj%uscale = u
        
        if(present(i)) then
            if(eel_obj%amoeba) then
                eel_obj%pscale_intra = i
            else
                call fatal_error("Scale factors for atoms of the same group &
                                 &cannot be set outside AMOEBA FF")
            end if
        else
            if(eel_obj%amoeba) &
                call fatal_error("Scale factors for atoms of the same group &
                                 &should be defined in AMOEBA FF")
        end if
        
    end subroutine set_screening_parameters