thole_init Subroutine

public subroutine thole_init(eel)

Uses

  • proc~~thole_init~~UsesGraph proc~thole_init thole_init module~mod_constants mod_constants proc~thole_init->module~mod_constants iso_c_binding iso_c_binding module~mod_constants->iso_c_binding

Arguments

Type IntentOptional Attributes Name
type(ommp_electrostatics_type), intent(inout) :: eel

Calls

proc~~thole_init~~CallsGraph proc~thole_init thole_init proc~fatal_error fatal_error proc~thole_init->proc~fatal_error proc~ommp_message ommp_message proc~thole_init->proc~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~~thole_init~~CalledByGraph proc~thole_init thole_init proc~mmpol_prepare mmpol_prepare proc~mmpol_prepare->proc~thole_init proc~mmpol_init_from_mmp mmpol_init_from_mmp proc~mmpol_init_from_mmp->proc~mmpol_prepare proc~mmpol_init_from_xyz mmpol_init_from_xyz proc~mmpol_init_from_xyz->proc~mmpol_prepare proc~ommp_system_from_qm_helper ommp_system_from_qm_helper proc~ommp_system_from_qm_helper->proc~mmpol_prepare proc~ommp_init_mmp ommp_init_mmp proc~ommp_init_mmp->proc~mmpol_init_from_mmp 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 proc~ommp_init_xyz ommp_init_xyz proc~ommp_init_xyz->proc~mmpol_init_from_xyz proc~c_ommp_init_mmp C_ommp_init_mmp proc~c_ommp_init_mmp->proc~ommp_init_mmp proc~c_ommp_init_xyz C_ommp_init_xyz proc~c_ommp_init_xyz->proc~ommp_init_xyz

Contents

Source Code

thole_init

Source Code

    subroutine thole_init(eel)
        ! This routine compute the thole factors and stores
        ! them in a vector. TODO add reference
        ! TODO in AMOEBA should be read from FF
       
        use mod_constants, only: OMMP_VERBOSE_LOW, eps_rp
        implicit none

        type(ommp_electrostatics_type), intent(inout) :: eel
        
        integer(ip) :: i, j
        
        eel%thole = 0.0_rp
        
        do i = 1, eel%pol_atoms
            j = eel%polar_mm(i)
            eel%thole(j) = eel%pol(i) ** (1.0_rp/6.0_rp)
        end do
        
        if(.not. eel%amoeba) then
            if(eel%thole_scale > eps_rp) then
                eel%thole = eel%thole * sqrt(eel%thole_scale)
            else
                call fatal_error("Scale factor for Thole damping should be &
                                 &greater than 0.0 when non-AMOEBA FF are used")
            end if
        else
            if(eel%thole_scale > eps_rp) then
                call ommp_message("Scale factor set for thole damping is &
                    &ignored because AMOEBA FF is used", OMMP_VERBOSE_LOW)
            end if
        end if
    end subroutine thole_init