energy_MM_MM Subroutine

public subroutine energy_MM_MM(eel, ene)

Uses

  • proc~~energy_mm_mm~~UsesGraph proc~energy_mm_mm energy_MM_MM module~mod_memory mod_memory proc~energy_mm_mm->module~mod_memory module~mod_io mod_io module~mod_memory->module~mod_io iso_c_binding iso_c_binding module~mod_memory->iso_c_binding module~mod_constants mod_constants module~mod_memory->module~mod_constants module~mod_io->module~mod_constants module~mod_constants->iso_c_binding

This function computes the interaction energy of static electric multipoles

Arguments

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

Electrostatics data structure
real(kind=rp), intent(inout) :: ene

Energy (results will be added)

Calls

proc~~energy_mm_mm~~CallsGraph proc~energy_mm_mm energy_MM_MM proc~prepare_fixedelec prepare_fixedelec proc~energy_mm_mm->proc~prepare_fixedelec interface~mallocate mallocate proc~prepare_fixedelec->interface~mallocate proc~elec_prop_m2m elec_prop_M2M proc~prepare_fixedelec->proc~elec_prop_m2m proc~r_alloc1 r_alloc1 interface~mallocate->proc~r_alloc1 proc~i_alloc2 i_alloc2 interface~mallocate->proc~i_alloc2 proc~i_alloc1 i_alloc1 interface~mallocate->proc~i_alloc1 proc~r_alloc3 r_alloc3 interface~mallocate->proc~r_alloc3 proc~r_alloc2 r_alloc2 interface~mallocate->proc~r_alloc2 proc~i_alloc3 i_alloc3 interface~mallocate->proc~i_alloc3 proc~l_alloc1 l_alloc1 interface~mallocate->proc~l_alloc1 proc~l_alloc2 l_alloc2 interface~mallocate->proc~l_alloc2 proc~coulomb_kernel coulomb_kernel proc~elec_prop_m2m->proc~coulomb_kernel proc~mu_elec_prop mu_elec_prop proc~elec_prop_m2m->proc~mu_elec_prop proc~q_elec_prop q_elec_prop proc~elec_prop_m2m->proc~q_elec_prop proc~quad_elec_prop quad_elec_prop proc~elec_prop_m2m->proc~quad_elec_prop proc~memory_init memory_init proc~r_alloc1->proc~memory_init proc~chk_alloc chk_alloc proc~r_alloc1->proc~chk_alloc proc~i_alloc2->proc~memory_init proc~i_alloc2->proc~chk_alloc proc~i_alloc1->proc~memory_init proc~i_alloc1->proc~chk_alloc proc~r_alloc3->proc~memory_init proc~r_alloc3->proc~chk_alloc proc~r_alloc2->proc~memory_init proc~r_alloc2->proc~chk_alloc proc~i_alloc3->proc~memory_init proc~i_alloc3->proc~chk_alloc proc~l_alloc1->proc~memory_init proc~l_alloc1->proc~chk_alloc proc~l_alloc2->proc~memory_init proc~l_alloc2->proc~chk_alloc proc~fatal_error 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~chk_alloc->proc~fatal_error proc~close_output->proc~ommp_message

Called by

proc~~energy_mm_mm~~CalledByGraph proc~energy_mm_mm energy_MM_MM proc~ommp_get_fixedelec_energy ommp_get_fixedelec_energy proc~ommp_get_fixedelec_energy->proc~energy_mm_mm proc~ommp_get_full_ele_energy ommp_get_full_ele_energy proc~ommp_get_full_ele_energy->proc~ommp_get_fixedelec_energy program~test_si_potential test_SI_potential program~test_si_potential->proc~ommp_get_fixedelec_energy proc~c_ommp_get_fixedelec_energy C_ommp_get_fixedelec_energy proc~c_ommp_get_fixedelec_energy->proc~ommp_get_fixedelec_energy proc~ommp_get_full_energy ommp_get_full_energy proc~ommp_get_full_energy->proc~ommp_get_full_ele_energy proc~c_ommp_get_full_ele_energy C_ommp_get_full_ele_energy proc~c_ommp_get_full_ele_energy->proc~ommp_get_full_ele_energy proc~c_ommp_get_full_energy C_ommp_get_full_energy proc~c_ommp_get_full_energy->proc~ommp_get_full_energy

Contents

Source Code

energy_MM_MM

Source Code

    subroutine energy_MM_MM(eel, ene)
        !! This function computes the interaction energy of 
        !! static electric multipoles
        use mod_memory, only: mallocate, mfree

        implicit none

        type(ommp_electrostatics_type), intent(inout) :: eel
        !! Electrostatics data structure
        real(rp), intent(inout) :: ene
        !! Energy (results will be added)
        real(rp) :: eMM

        integer(ip) :: i

        call prepare_fixedelec(eel)
        eMM = 0.0

        if(eel%amoeba) then
            eMM = eMM + dot_product(eel%q(1,:), eel%V_M2M)
            do i=1, 3
                eMM = eMM - dot_product(eel%q(i+1,:), eel%E_M2M(i,:))
            end do

            do i=1,6
                if(i == _xx_ .or. i == _yy_ .or. i == _zz_) then
                    ! diagonal elements
                    eMM = eMM + dot_product(eel%q(i+4,:), eel%Egrd_M2M(i,:))
                else
                    ! off-diagonal elements (are stored once, but 
                    ! should be counted twice
                    eMM = eMM + 2.0 * dot_product(eel%q(i+4,:), eel%Egrd_M2M(i,:))
                end if
            end do
        else
            eMM = eMM + dot_product(eel%q(1,:), eel%V_M2M)
        end if

        ! Since potential is computed using all the sites each 
        ! interaction is counted twice
        ene = ene + 0.5_rp * eMM
    
    end subroutine energy_MM_MM