field_extD2D Subroutine

public subroutine field_extD2D(eel, ext_ipd, E)

Computes the electric field of a trial set of induced point dipoles at polarizable sites. This is intended to be used as matrix-vector routine in the solution of the linear system.

Arguments

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

Data structure for electrostatic part of the system
real(kind=rp), intent(in) :: ext_ipd(3,eel%pol_atoms)

External induced point dipoles at polarizable sites
real(kind=rp), intent(inout) :: E(3,eel%pol_atoms)

Electric field (results will be added)

Calls

proc~~field_extd2d~~CallsGraph proc~field_extd2d field_extD2D proc~damped_coulomb_kernel damped_coulomb_kernel proc~field_extd2d->proc~damped_coulomb_kernel proc~mu_elec_prop mu_elec_prop proc~field_extd2d->proc~mu_elec_prop proc~coulomb_kernel coulomb_kernel proc~damped_coulomb_kernel->proc~coulomb_kernel proc~fatal_error fatal_error proc~damped_coulomb_kernel->proc~fatal_error proc~coulomb_kernel->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~~field_extd2d~~CalledByGraph proc~field_extd2d field_extD2D proc~tmatvec_otf TMatVec_otf proc~tmatvec_otf->proc~field_extd2d

Contents

Source Code

field_extD2D

Source Code

    subroutine field_extD2D(eel, ext_ipd, E)
        !! Computes the electric field of a trial set of induced point dipoles
        !! at polarizable sites. This is intended to be used as matrix-vector
        !! routine in the solution of the linear system.
        
        implicit none

        type(ommp_electrostatics_type), intent(in) :: eel
        !! Data structure for electrostatic part of the system
        real(rp), intent(in) :: ext_ipd(3, eel%pol_atoms)
        !! External induced point dipoles at polarizable sites
        real(rp), intent(inout) :: E(3, eel%pol_atoms)
        !! Electric field (results will be added)

        integer(ip) :: i, j, idx
        logical :: to_scale, to_do
        real(rp) :: kernel(5), dr(3), tmpV, tmpE(3), tmpEgr(6), tmpHE(10), scalf

        !$omp parallel do default(shared) schedule(dynamic) &
        !$omp private(i,j,to_do,to_scale,scalf,idx,tmpV,tmpE,tmpEgr,tmpHE,kernel,dr)
        do j=1, eel%pol_atoms
            do i=1, eel%pol_atoms
                if(j == i) cycle
                !loop on target
                to_do = .true.
                to_scale = .false.
                scalf = 1.0

                ! Check if the element should be scaled
                do idx=eel%list_P_P%ri(i), eel%list_P_P%ri(i+1)-1
                    if(eel%list_P_P%ci(idx) == j) then
                        to_scale = .true.
                        exit
                    end if
                end do

                !If it should set the correct variables
                if(to_scale) then
                    to_do = eel%todo_P_P(idx)
                    scalf = eel%scalef_P_P(idx)
                end if
                
                if(to_do) then
                    call damped_coulomb_kernel(eel, eel%polar_mm(i), &
                                               eel%polar_mm(j),& 
                                               2, kernel(1:3), dr)
                    
                    tmpE = 0.0_rp

                    call mu_elec_prop(ext_ipd(:,i), dr, kernel, .false., tmpV, &
                                      .true., tmpE, .false., tmpEgr, & 
                                      .false., tmpHE)
                    if(to_scale) then
                        E(:, j) = E(:, j) + tmpE * scalf
                    else
                        E(:, j) = E(:, j) + tmpE
                    end if
                end if
            end do
        end do
    end subroutine field_extD2D