mmpol_ommp_print_summary Subroutine

public subroutine mmpol_ommp_print_summary(sys_obj, of_name)

Uses

  • proc~~mmpol_ommp_print_summary~~UsesGraph proc~mmpol_ommp_print_summary mmpol_ommp_print_summary module~mod_io mod_io proc~mmpol_ommp_print_summary->module~mod_io module~mod_utils mod_utils proc~mmpol_ommp_print_summary->module~mod_utils module~mod_memory mod_memory proc~mmpol_ommp_print_summary->module~mod_memory module~mod_constants mod_constants module~mod_io->module~mod_constants module~mod_utils->module~mod_memory module~mod_utils->module~mod_constants module~mod_memory->module~mod_io module~mod_memory->module~mod_constants iso_c_binding iso_c_binding module~mod_memory->iso_c_binding module~mod_constants->iso_c_binding

Prints a complete summary of all the quantities stored in the MMPol module

Arguments

Type IntentOptional Attributes Name
type(ommp_system), intent(in) :: sys_obj
character(len=*), intent(in), optional :: of_name

Calls

proc~~mmpol_ommp_print_summary~~CallsGraph proc~mmpol_ommp_print_summary mmpol_ommp_print_summary interface~mallocate mallocate proc~mmpol_ommp_print_summary->interface~mallocate proc~print_int_vec print_int_vec proc~mmpol_ommp_print_summary->proc~print_int_vec proc~sort_ivec sort_ivec proc~mmpol_ommp_print_summary->proc~sort_ivec interface~mfree mfree proc~mmpol_ommp_print_summary->interface~mfree interface~print_matrix print_matrix proc~mmpol_ommp_print_summary->interface~print_matrix 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~sort_ivec->interface~mallocate proc~sort_ivec->interface~mfree proc~i_free1 i_free1 interface~mfree->proc~i_free1 proc~l_free1 l_free1 interface~mfree->proc~l_free1 proc~r_free3 r_free3 interface~mfree->proc~r_free3 proc~r_free1 r_free1 interface~mfree->proc~r_free1 proc~i_free2 i_free2 interface~mfree->proc~i_free2 proc~r_free2 r_free2 interface~mfree->proc~r_free2 proc~l_free2 l_free2 interface~mfree->proc~l_free2 proc~i_free3 i_free3 interface~mfree->proc~i_free3 proc~d1_print_matrix d1_print_matrix interface~print_matrix->proc~d1_print_matrix proc~d2_print_matrix d2_print_matrix interface~print_matrix->proc~d2_print_matrix proc~chk_free chk_free proc~i_free1->proc~chk_free proc~l_free1->proc~chk_free proc~d1_print_matrix->proc~d2_print_matrix proc~r_free3->proc~chk_free proc~chk_alloc chk_alloc proc~r_alloc1->proc~chk_alloc proc~memory_init memory_init 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~i_alloc1->proc~chk_alloc proc~i_alloc1->proc~memory_init proc~r_alloc2->proc~chk_alloc proc~r_alloc2->proc~memory_init proc~i_alloc3->proc~chk_alloc proc~i_alloc3->proc~memory_init proc~l_alloc1->proc~chk_alloc proc~l_alloc1->proc~memory_init proc~l_alloc2->proc~chk_alloc proc~l_alloc2->proc~memory_init proc~r_free1->proc~chk_free proc~i_free2->proc~chk_free proc~r_free2->proc~chk_free proc~l_free2->proc~chk_free proc~i_free3->proc~chk_free proc~fatal_error fatal_error proc~chk_free->proc~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~~mmpol_ommp_print_summary~~CalledByGraph proc~mmpol_ommp_print_summary mmpol_ommp_print_summary proc~c_ommp_print_summary_to_file C_ommp_print_summary_to_file proc~c_ommp_print_summary_to_file->proc~mmpol_ommp_print_summary

Contents

Source Code

mmpol_ommp_print_summary

Source Code

    subroutine mmpol_ommp_print_summary(sys_obj, of_name)
        !! Prints a complete summary of all the quantities stored 
        !! in the MMPol module
        use mod_memory, only: mallocate, mfree
        use mod_io, only: iof_mmpol, print_matrix, print_int_vec
        use mod_utils, only: sort_ivec
        
        implicit none

        type(ommp_system), intent(in) :: sys_obj
        character(len=*), intent(in), optional :: of_name
        
        integer(ip) :: of_unit

        integer(ip) :: i, j, grp, igrp, lst(1000), ilst
        real(rp), allocatable :: polar(:) ! Polarizabilities of all atoms
        integer(ip), allocatable :: tmp(:)
        character(len=OMMP_STR_CHAR_MAX) :: str

        if(present(of_name)) then
            of_unit = 101
            open(unit=of_unit, &
                 file=of_name(1:len(trim(of_name))), &
                 action='write')
        else
            of_unit = iof_mmpol
        end if

        call mallocate('mmpol_ommp_print_summary [polar]', &
                       sys_obj%top%mm_atoms, polar)
        polar = 0.0_rp
        do i=1, sys_obj%eel%pol_atoms
            polar(sys_obj%eel%polar_mm(i)) = sys_obj%eel%pol(i)
        end do

        write(of_unit, '(A, 4F8.4)') 'mscale: ', sys_obj%eel%mscale
        if(sys_obj%eel%pol_atoms > 0) then
            write(of_unit, '(A, 4F8.4)') 'pscale: ', sys_obj%eel%pscale
            if(sys_obj%amoeba) write(of_unit, '(A, 4F8.4)') 'pscale (intra): ', &
                                                          sys_obj%eel%pscale_intra
            write(of_unit, '(A, 4F8.4)') 'dscale: ', sys_obj%eel%dscale
            write(of_unit, '(A, 4F8.4)') 'uscale: ', sys_obj%eel%uscale
        end if

        call print_matrix(.true., 'coordinates:', sys_obj%top%cmm, of_unit)
        if(sys_obj%amoeba) then
            call print_matrix(.true., 'multipoles - non rotated:', &
                              sys_obj%eel%q0, of_unit)
        end if
        call print_matrix(.true., 'multipoles :', sys_obj%eel%q, of_unit)
        call print_matrix(.true., 'coordinates of polarizable atoms:', &
                          sys_obj%eel%cpol, of_unit)
        call print_matrix(.false., 'polarizabilities:', polar, of_unit)
        call print_matrix(.false., 'thole factors:', sys_obj%eel%thole, of_unit)
        call print_int_vec('mm_polar list:', sys_obj%eel%mm_polar, &
                           of_unit)
        call print_int_vec('polar_mm list:', sys_obj%eel%polar_mm, &
                           of_unit)

        ! write the connectivity information for each atom:
1000    format(t3,'connectivity information for the ',i8,'-th atom:')
    
        do i = 1, sys_obj%top%mm_atoms
            write(of_unit, 1000) i
            
            do j=1, 4
                if(j == 4 .and. .not. sys_obj%amoeba) cycle
                
                write(str, "('1-', I1, ' neighors:')") j+1
                call sort_ivec(sys_obj%top%conn(j)%ci(&
                                sys_obj%top%conn(j)%ri(i):&
                                sys_obj%top%conn(j)%ri(i+1)-1), tmp)
                call print_int_vec(trim(str), tmp, of_unit) 
            end do
            
            if(sys_obj%amoeba) then 
                do j=1, 4
                    ilst = 1
                    do igrp = &
                        sys_obj%eel%pg_conn(j)%ri(sys_obj%eel%mmat_polgrp(i)), &
                        sys_obj%eel%pg_conn(j)%ri(sys_obj%eel%mmat_polgrp(i)+1)-1
                    
                        grp = sys_obj%eel%pg_conn(j)%ci(igrp)
                        lst(ilst:ilst+sys_obj%eel%polgrp_mmat%ri(grp+1) - &
                                 sys_obj%eel%polgrp_mmat%ri(grp)-1) = &
                        sys_obj%eel%polgrp_mmat%ci(&
                            sys_obj%eel%polgrp_mmat%ri(grp):&
                            sys_obj%eel%polgrp_mmat%ri(grp+1)-1)

                        ilst = ilst+&
                               sys_obj%eel%polgrp_mmat%ri(grp+1)- &
                               sys_obj%eel%polgrp_mmat%ri(grp)
                    end do
                   
                    write(str, "('1-', I1, ' polarization neighors:')") j
                    if(ilst == 1) ilst = 0
                    call sort_ivec(lst(1:ilst-1), tmp)
                    ! needed to addres the empty array case
                    call print_int_vec(trim(str), tmp, of_unit)
                end do
            end if
        end do
        
        if(present(of_name)) close(of_unit)
        
        if(allocated(tmp)) &
            call mfree('mmpol_ommp_print_summary [tmp]', tmp)
        call mfree('mmpol_ommp_print_summary [polar]', polar)

    end subroutine mmpol_ommp_print_summary