build_pg_adjacency_matrix Subroutine

public subroutine build_pg_adjacency_matrix(eel, adj)

Uses

  • proc~~build_pg_adjacency_matrix~~UsesGraph proc~build_pg_adjacency_matrix build_pg_adjacency_matrix module~mod_adjacency_mat mod_adjacency_mat proc~build_pg_adjacency_matrix->module~mod_adjacency_mat module~mod_memory mod_memory module~mod_adjacency_mat->module~mod_memory module~mod_io mod_io module~mod_memory->module~mod_io module~mod_constants mod_constants module~mod_memory->module~mod_constants iso_c_binding iso_c_binding module~mod_memory->iso_c_binding module~mod_io->module~mod_constants module~mod_constants->iso_c_binding

Builds the adjacency matrix of polarization groups starting from atomic adjacency matrix and list of polarization groups indices.

Arguments

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

The group adjacency matrix to be saved.

Calls

proc~~build_pg_adjacency_matrix~~CallsGraph proc~build_pg_adjacency_matrix build_pg_adjacency_matrix proc~reallocate_mat reallocate_mat proc~build_pg_adjacency_matrix->proc~reallocate_mat

Called by

proc~~build_pg_adjacency_matrix~~CalledByGraph proc~build_pg_adjacency_matrix build_pg_adjacency_matrix proc~mmpol_prepare mmpol_prepare proc~mmpol_prepare->proc~build_pg_adjacency_matrix 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

build_pg_adjacency_matrix

Source Code

    subroutine build_pg_adjacency_matrix(eel, adj)
        !! Builds the adjacency matrix of polarization groups starting from
        !! atomic adjacency matrix and list of polarization groups indices.

        use mod_adjacency_mat, only: reallocate_mat 

        implicit none

        type(ommp_electrostatics_type), intent(in) :: eel
        type(yale_sparse), intent(out) :: adj
        !! The group adjacency matrix to be saved.

        integer(ip) :: npg, pg1, atm1, atm2, i, j

        npg = eel%polgrp_mmat%n

        adj%n = npg
        allocate(adj%ri(adj%n+1))
        allocate(adj%ci(adj%n*2))
        adj%ri(1) = 1

        do pg1=1, npg
            ! For each polarization group
            adj%ri(pg1+1) = adj%ri(pg1)

            do i=eel%polgrp_mmat%ri(pg1), eel%polgrp_mmat%ri(pg1+1)-1
                ! Loop on every atom of the group
                atm1 = eel%polgrp_mmat%ci(i)
                do j=eel%top%conn(1)%ri(atm1), eel%top%conn(1)%ri(atm1+1)-1
                    ! Loop on each connected atom...
                    atm2 = eel%top%conn(1)%ci(j)

                    ! If the two atoms are in different PG, then the two
                    ! polarization groups are connected. 
                    if(eel%mmat_polgrp(atm1) /= eel%mmat_polgrp(atm2) .and. &
                       ! if the group is not already present in the matrix
                       all(adj%ci(adj%ri(pg1):adj%ri(pg1+1)-1) /= eel%mmat_polgrp(atm2))) then
                        adj%ci(adj%ri(pg1+1)) = eel%mmat_polgrp(atm2)
                        adj%ri(pg1+1) = adj%ri(pg1+1) + 1
                        if(adj%ri(pg1+1) > size(adj%ci)) then
                            ! If matrix is too small, it could be enlarged...
                            call reallocate_mat(adj, size(adj%ci)+adj%n)
                        end if
                    end if
                end do
            end do
        end do
        
        ! Finally trim the output matrix
        call reallocate_mat(adj, adj%ri(adj%n+1)-1)

    end subroutine build_pg_adjacency_matrix