electrostatics_init Subroutine

public subroutine electrostatics_init(eel_obj, amoeba, pol_atoms, top_obj)

Uses

  • proc~~electrostatics_init~~UsesGraph proc~electrostatics_init electrostatics_init module~mod_constants mod_constants proc~electrostatics_init->module~mod_constants module~mod_memory mod_memory proc~electrostatics_init->module~mod_memory iso_c_binding iso_c_binding module~mod_constants->iso_c_binding module~mod_memory->module~mod_constants module~mod_memory->iso_c_binding module~mod_io mod_io module~mod_memory->module~mod_io module~mod_io->module~mod_constants

Arguments

Type IntentOptional Attributes Name
type(ommp_electrostatics_type), intent(inout) :: eel_obj
logical(kind=lp), intent(in) :: amoeba
integer(kind=ip), intent(in) :: pol_atoms
type(ommp_topology_type), intent(in), target :: top_obj

Calls

proc~~electrostatics_init~~CallsGraph proc~electrostatics_init electrostatics_init interface~mallocate mallocate proc~electrostatics_init->interface~mallocate 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~i_alloc1 i_alloc1 interface~mallocate->proc~i_alloc1 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~memory_init memory_init proc~r_alloc1->proc~memory_init proc~chk_alloc chk_alloc proc~r_alloc1->proc~chk_alloc proc~r_alloc3->proc~memory_init proc~r_alloc3->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_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~chk_alloc->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~~electrostatics_init~~CalledByGraph proc~electrostatics_init electrostatics_init proc~init_eel_for_link_atom init_eel_for_link_atom proc~init_eel_for_link_atom->proc~electrostatics_init proc~mmpol_init mmpol_init proc~mmpol_init->proc~electrostatics_init proc~ommp_create_link_atom ommp_create_link_atom proc~ommp_create_link_atom->proc~init_eel_for_link_atom proc~mmpol_init_from_mmp mmpol_init_from_mmp proc~mmpol_init_from_mmp->proc~mmpol_init proc~ommp_system_from_qm_helper ommp_system_from_qm_helper proc~ommp_system_from_qm_helper->proc~mmpol_init proc~mmpol_init_from_xyz mmpol_init_from_xyz proc~mmpol_init_from_xyz->proc~mmpol_init 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_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~ommp_init_mmp ommp_init_mmp proc~ommp_init_mmp->proc~mmpol_init_from_mmp proc~c_ommp_init_xyz C_ommp_init_xyz proc~c_ommp_init_xyz->proc~ommp_init_xyz proc~c_ommp_init_mmp C_ommp_init_mmp proc~c_ommp_init_mmp->proc~ommp_init_mmp

Contents

Source Code

electrostatics_init

Source Code

    subroutine electrostatics_init(eel_obj, amoeba, pol_atoms, top_obj)
        use mod_memory, only: mallocate
        use mod_constants, only: OMMP_MATV_DEFAULT, &
                                 OMMP_SOLVER_DEFAULT, &
                                 OMMP_FMM_DEFAULT_MAXL, &
                                 OMMP_FMM_DEFAULT_MAXL_POL, &
                                 OMMP_FMM_MIN_CELLSIZE, &
                                 OMMP_FMM_FAR_THR, &
                                 OMMP_FMM_ENABLE_THR

        implicit none 

        logical(lp), intent(in) :: amoeba
        integer(ip), intent(in) :: pol_atoms
        type(ommp_topology_type), intent(in), target :: top_obj
        type(ommp_electrostatics_type), intent(inout) :: eel_obj

        integer(ip) :: mm_atoms

        mm_atoms = top_obj%mm_atoms
        eel_obj%amoeba = amoeba
        eel_obj%pol_atoms = pol_atoms
        eel_obj%top => top_obj
        eel_obj%def_solver = OMMP_SOLVER_DEFAULT
        eel_obj%def_matv = OMMP_MATV_DEFAULT

        if(amoeba) then
            eel_obj%ld_cart = 10_ip
            eel_obj%ld_cder = 19_ip
            eel_obj%n_ipd = 2_ip
        else
            eel_obj%ld_cart = 1_ip
            eel_obj%ld_cder = 3_ip
            eel_obj%n_ipd = 1_ip
        endif

        if(mm_atoms > OMMP_FMM_ENABLE_THR) then
            eel_obj%use_fmm = .true.
            eel_obj%fmm_maxl_static = OMMP_FMM_DEFAULT_MAXL
            eel_obj%fmm_maxl_pol = OMMP_FMM_DEFAULT_MAXL_POL
            eel_obj%fmm_distance = OMMP_FMM_FAR_THR
            eel_obj%fmm_min_cell_size = OMMP_FMM_MIN_CELLSIZE
            allocate(eel_obj%tree)
            allocate(eel_obj%fmm_static)
            eel_obj%fmm_static_done = .false.
            allocate(eel_obj%fmm_ipd(eel_obj%n_ipd))
            allocate(eel_obj%fmm_ipd_done(eel_obj%n_ipd))
            eel_obj%fmm_ipd_done = .false.
        end if

        call mallocate('electrostatics_init [q]', eel_obj%ld_cart, &
                       mm_atoms, eel_obj%q)
        call mallocate('electrostatics_init [pol]', eel_obj%pol_atoms, &
                       eel_obj%pol)
        call mallocate('electrostatics_init [cpol]', 3_ip, eel_obj%pol_atoms, &
                       eel_obj%cpol)
        call mallocate('electrostatics_init [polar_mm]', eel_obj%pol_atoms, &
                       eel_obj%polar_mm)
        call mallocate('electrostatics_init [mm_polar]', mm_atoms, &
                       eel_obj%mm_polar)
        call mallocate('electrostatics_init [thole]', mm_atoms, &
                       eel_obj%thole)
        
        call mallocate('electrostatics_init [idp]', 3_ip, eel_obj%pol_atoms, &
                       eel_obj%n_ipd, eel_obj%ipd) 
        eel_obj%ipd_done = .false.
        eel_obj%ipd = 0.0_rp

        if (eel_obj%amoeba) then
            ! Extra quantities that should be allocated only
            ! for AMOEBA
            call mallocate('electrostatics_init [q0]', eel_obj%ld_cart, &
                           mm_atoms, eel_obj%q0)
            
            call mallocate('electrostatics_init [mmat_polgrp]', & 
                           mm_atoms, eel_obj%mmat_polgrp)

            call mallocate('electrostatics_init [mol_frame]', &
                           mm_atoms, eel_obj%mol_frame)
            call mallocate('electrostatics_init [ix]', mm_atoms, eel_obj%ix)
            call mallocate('electrostatics_init [iy]', mm_atoms, eel_obj%iy)
            call mallocate('electrostatics_init [iz]', mm_atoms, eel_obj%iz)
        end if

    end subroutine electrostatics_init