TMatVec_otf Subroutine

private subroutine TMatVec_otf(eel, x, y, dodiag)

Uses

  • proc~~tmatvec_otf~~UsesGraph proc~tmatvec_otf TMatVec_otf module~mod_electrostatics mod_electrostatics proc~tmatvec_otf->module~mod_electrostatics module~mod_profiling mod_profiling module~mod_electrostatics->module~mod_profiling module~mod_adjacency_mat mod_adjacency_mat module~mod_electrostatics->module~mod_adjacency_mat module~mod_topology mod_topology module~mod_electrostatics->module~mod_topology module~mod_io mod_io module~mod_electrostatics->module~mod_io module~mod_constants mod_constants module~mod_electrostatics->module~mod_constants module~fmmlib_interface fmmlib_interface module~mod_electrostatics->module~fmmlib_interface module~mod_memory mod_memory module~mod_electrostatics->module~mod_memory module~mod_profiling->module~mod_io module~mod_profiling->module~mod_constants module~mod_profiling->module~mod_memory module~mod_adjacency_mat->module~mod_memory module~mod_topology->module~mod_adjacency_mat module~mod_topology->module~mod_memory module~mod_io->module~mod_constants iso_c_binding iso_c_binding module~mod_constants->iso_c_binding module~fmmlib_interface->module~mod_constants module~mod_ribtree mod_ribtree module~fmmlib_interface->module~mod_ribtree module~mod_harmonics mod_harmonics module~fmmlib_interface->module~mod_harmonics module~mod_tree mod_tree module~fmmlib_interface->module~mod_tree module~mod_fmm mod_fmm module~fmmlib_interface->module~mod_fmm module~mod_fmm_utils mod_fmm_utils module~fmmlib_interface->module~mod_fmm_utils module~mod_octatree mod_octatree module~fmmlib_interface->module~mod_octatree module~mod_memory->module~mod_io module~mod_memory->module~mod_constants module~mod_memory->iso_c_binding module~mod_ribtree->module~mod_profiling module~mod_ribtree->module~mod_constants module~mod_ribtree->module~mod_tree module~mod_ribtree->module~mod_fmm_utils module~mod_harmonics->module~mod_constants module~mod_harmonics->module~mod_fmm_utils module~mod_tree->module~mod_adjacency_mat module~mod_tree->module~mod_constants module~mod_tree->module~mod_fmm_utils module~mod_fmm->module~mod_constants module~mod_fmm->module~mod_harmonics module~mod_fmm->module~mod_tree module~mod_fmm->module~mod_fmm_utils module~mod_fmm_utils->module~mod_constants module~mod_octatree->module~mod_profiling module~mod_octatree->module~mod_constants module~mod_octatree->module~mod_tree module~mod_octatree->module~mod_fmm_utils

Perform matrix vector multiplication y = TMat*x, where TMat is polarization matrix (precomputed and stored in memory) and x and y are column vectors

Arguments

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

The electostatic data structure

real(kind=rp), intent(in), dimension(3*eel%pol_atoms) :: x

Input vector
real(kind=rp), intent(out), dimension(3*eel%pol_atoms) :: y

Output vector
logical, intent(in) :: dodiag

Logical flag (.true. = diagonal is computed, .false. = diagonal is skipped)

Calls

proc~~tmatvec_otf~~CallsGraph proc~tmatvec_otf TMatVec_otf proc~field_extd2d field_extD2D proc~tmatvec_otf->proc~field_extd2d proc~tmatvec_diag TMatVec_diag proc~tmatvec_otf->proc~tmatvec_diag proc~fmm_init fmm_init proc~field_extd2d->proc~fmm_init proc~prepare_fmm_ext_ipd prepare_fmm_ext_ipd proc~field_extd2d->proc~prepare_fmm_ext_ipd proc~cart_propfar_at_ipart cart_propfar_at_ipart proc~field_extd2d->proc~cart_propfar_at_ipart proc~mu_elec_prop mu_elec_prop proc~field_extd2d->proc~mu_elec_prop proc~damped_coulomb_kernel damped_coulomb_kernel proc~field_extd2d->proc~damped_coulomb_kernel proc~ntot_sph_harm ntot_sph_harm proc~fmm_init->proc~ntot_sph_harm proc~prepare_fmmm_constants prepare_fmmm_constants proc~fmm_init->proc~prepare_fmmm_constants interface~mallocate mallocate proc~prepare_fmm_ext_ipd->interface~mallocate proc~fmm_solve_for_multipoles fmm_solve_for_multipoles proc~prepare_fmm_ext_ipd->proc~fmm_solve_for_multipoles interface~mfree mfree proc~prepare_fmm_ext_ipd->interface~mfree proc~cart_propfar_at_ipart->proc~ntot_sph_harm proc~fmm_l2l fmm_l2l proc~cart_propfar_at_ipart->proc~fmm_l2l 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~i_alloc1 i_alloc1 interface~mallocate->proc~i_alloc1 proc~i_alloc3 i_alloc3 interface~mallocate->proc~i_alloc3 proc~l_alloc2 l_alloc2 interface~mallocate->proc~l_alloc2 proc~r_alloc1 r_alloc1 interface~mallocate->proc~r_alloc1 proc~r_alloc3 r_alloc3 interface~mallocate->proc~r_alloc3 proc~i_alloc2 i_alloc2 interface~mallocate->proc~i_alloc2 proc~r_alloc2 r_alloc2 interface~mallocate->proc~r_alloc2 proc~l_alloc1 l_alloc1 interface~mallocate->proc~l_alloc1 proc~make_vcnk make_vcnk proc~prepare_fmmm_constants->proc~make_vcnk proc~make_m2l_ztranslate_coef make_m2l_ztranslate_coef proc~prepare_fmmm_constants->proc~make_m2l_ztranslate_coef proc~make_vscales make_vscales proc~prepare_fmmm_constants->proc~make_vscales proc~fmm_solve_for_multipoles->proc~fatal_error proc~tree_p2m tree_p2m proc~fmm_solve_for_multipoles->proc~tree_p2m proc~tree_m2m tree_m2m proc~fmm_solve_for_multipoles->proc~tree_m2m proc~tree_l2l tree_l2l proc~fmm_solve_for_multipoles->proc~tree_l2l proc~tree_m2l tree_m2l proc~fmm_solve_for_multipoles->proc~tree_m2l proc~time_pull time_pull proc~fmm_solve_for_multipoles->proc~time_pull proc~time_push time_push proc~fmm_solve_for_multipoles->proc~time_push proc~i_free2 i_free2 interface~mfree->proc~i_free2 proc~r_free3 r_free3 interface~mfree->proc~r_free3 proc~r_free2 r_free2 interface~mfree->proc~r_free2 proc~l_free1 l_free1 interface~mfree->proc~l_free1 proc~l_free2 l_free2 interface~mfree->proc~l_free2 proc~i_free3 i_free3 interface~mfree->proc~i_free3 proc~r_free1 r_free1 interface~mfree->proc~r_free1 proc~i_free1 i_free1 interface~mfree->proc~i_free1 proc~fmm_l2l_rotation_work fmm_l2l_rotation_work proc~fmm_l2l->proc~fmm_l2l_rotation_work proc~make_vfact make_vfact proc~fmm_l2l->proc~make_vfact 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_free chk_free proc~i_free2->proc~chk_free proc~chk_alloc chk_alloc proc~i_alloc1->proc~chk_alloc proc~memory_init memory_init proc~i_alloc1->proc~memory_init proc~i_alloc3->proc~chk_alloc proc~i_alloc3->proc~memory_init proc~l_alloc2->proc~chk_alloc proc~l_alloc2->proc~memory_init proc~tree_p2m->proc~ntot_sph_harm proc~fmm_error fmm_error proc~tree_p2m->proc~fmm_error proc~fmm_m2m fmm_m2m proc~tree_p2m->proc~fmm_m2m proc~r_free3->proc~chk_free proc~make_m2l_ztranslate_coef->proc~make_vcnk proc~r_free2->proc~chk_free proc~l_free1->proc~chk_free proc~l_free2->proc~chk_free proc~close_output->proc~ommp_message proc~i_free3->proc~chk_free proc~carttosph carttosph proc~fmm_l2l_rotation_work->proc~carttosph proc~fmm_sph_rotate_oxz_work fmm_sph_rotate_oxz_work proc~fmm_l2l_rotation_work->proc~fmm_sph_rotate_oxz_work proc~trgev trgev proc~fmm_l2l_rotation_work->proc~trgev proc~fmm_l2l_ztranslate_work fmm_l2l_ztranslate_work proc~fmm_l2l_rotation_work->proc~fmm_l2l_ztranslate_work proc~fmm_sph_rotate_oz_adj_work fmm_sph_rotate_oz_adj_work proc~fmm_l2l_rotation_work->proc~fmm_sph_rotate_oz_adj_work proc~fmm_sph_rotate_oz_work fmm_sph_rotate_oz_work proc~fmm_l2l_rotation_work->proc~fmm_sph_rotate_oz_work proc~tree_m2m->proc~ntot_sph_harm proc~tree_m2m->proc~fmm_m2m proc~tree_l2l->proc~ntot_sph_harm proc~tree_l2l->proc~fmm_l2l proc~tree_m2l->proc~ntot_sph_harm proc~fmm_m2l fmm_m2l proc~tree_m2l->proc~fmm_m2l proc~time_pull->proc~fatal_error proc~time_pull->proc~ommp_message proc~mem_stat mem_stat proc~time_pull->proc~mem_stat proc~r_free1->proc~chk_free proc~r_alloc1->proc~chk_alloc proc~r_alloc1->proc~memory_init proc~r_alloc3->proc~chk_alloc proc~r_alloc3->proc~memory_init proc~i_alloc2->proc~chk_alloc proc~i_alloc2->proc~memory_init proc~r_alloc2->proc~chk_alloc proc~r_alloc2->proc~memory_init proc~l_alloc1->proc~chk_alloc proc~l_alloc1->proc~memory_init proc~i_free1->proc~chk_free proc~time_push->proc~fatal_error proc~time_push->proc~mem_stat proc~mem_stat->proc~memory_init proc~chk_free->proc~fatal_error proc~chk_alloc->proc~fatal_error proc~fmm_m2m_rotation_work fmm_m2m_rotation_work proc~fmm_m2m->proc~fmm_m2m_rotation_work proc~fmm_m2l_rotation_work fmm_m2l_rotation_work proc~fmm_m2l->proc~fmm_m2l_rotation_work proc~fmm_m2m_rotation_work->proc~carttosph proc~fmm_m2m_rotation_work->proc~fmm_sph_rotate_oxz_work proc~fmm_m2m_rotation_work->proc~trgev proc~fmm_m2m_rotation_work->proc~fmm_sph_rotate_oz_adj_work proc~fmm_m2m_rotation_work->proc~fmm_sph_rotate_oz_work proc~fmm_m2m_ztranslate_work fmm_m2m_ztranslate_work proc~fmm_m2m_rotation_work->proc~fmm_m2m_ztranslate_work proc~fmm_m2l_rotation_work->proc~carttosph proc~fmm_m2l_rotation_work->proc~fmm_sph_rotate_oxz_work proc~fmm_m2l_rotation_work->proc~trgev proc~fmm_m2l_rotation_work->proc~fmm_sph_rotate_oz_adj_work proc~fmm_m2l_rotation_work->proc~fmm_sph_rotate_oz_work proc~fmm_m2l_ztranslate_work fmm_m2l_ztranslate_work proc~fmm_m2l_rotation_work->proc~fmm_m2l_ztranslate_work

Contents

Source Code

TMatVec_otf

Source Code

    subroutine TMatVec_otf(eel, x, y, dodiag)
        !! Perform matrix vector multiplication y = TMat*x,
        !! where TMat is polarization matrix (precomputed and stored in memory)
        !! and x and y are column vectors
        use mod_electrostatics, only: field_extD2D
        implicit none
        
        type(ommp_electrostatics_type), intent(in) :: eel
        !! The electostatic data structure 
        real(rp), dimension(3*eel%pol_atoms), intent(in) :: x
        !! Input vector
        real(rp), dimension(3*eel%pol_atoms), intent(out) :: y
        !! Output vector
        logical, intent(in) :: dodiag
        !! Logical flag (.true. = diagonal is computed, .false. = diagonal is
        !! skipped)
        
        y = 0.0_rp
        call field_extD2D(eel, x, y)
        y = -1.0_rp * y ! Why? TODO
        if(dodiag) call TMatVec_diag(eel, x, y)
    
    end subroutine TMatVec_otf