quantum_package/src/Integrals_Bielec/map_integrals.irp.f

use map_module

!! AO Map
!! ======

BEGIN_PROVIDER [ type(map_type), ao_integrals_map ]
  implicit none
  BEGIN_DOC
  ! AO integrals
  END_DOC
  integer(key_kind)              :: key_max
  integer(map_size_kind)         :: sze
  call bielec_integrals_index(ao_num,ao_num,ao_num,ao_num,key_max)
  sze = key_max
  call map_init(ao_integrals_map,sze)
  print*,  'AO map initialized'
END_PROVIDER

subroutine bielec_integrals_index(i,j,k,l,i1)
  use map_module
  implicit none
  integer, intent(in)            :: i,j,k,l
  integer(key_kind), intent(out) :: i1
  integer(key_kind)              :: p,q,r,s,i2
  p = min(i,k)
  r = max(i,k)
  p = p+ishft(r*r-r,-1)
  q = min(j,l)
  s = max(j,l)
  q = q+ishft(s*s-s,-1)
  i1 = min(p,q)
  i2 = max(p,q)
  i1 = i1+ishft(i2*i2-i2,-1)
end

subroutine bielec_integrals_index_reverse(i,j,k,l,i1)
  use map_module
  implicit none
  integer, intent(out)           :: i(8),j(8),k(8),l(8)
  integer(key_kind), intent(in)  :: i1
  integer(key_kind)              :: i2,i3
  i = 0
  i2   = ceiling(0.5d0*(dsqrt(8.d0*dble(i1)+1.d0)-1.d0))
  l(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i2)+1.d0)-1.d0))
  i3   = i1 - ishft(i2*i2-i2,-1)
  k(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i3)+1.d0)-1.d0))
  j(1) = i2 - ishft(l(1)*l(1)-l(1),-1)
  i(1) = i3 - ishft(k(1)*k(1)-k(1),-1)

              !ijkl
  i(2) = i(1) !ilkj
  j(2) = l(1)
  k(2) = k(1)
  l(2) = j(1)

  i(3) = k(1) !kjil
  j(3) = j(1)
  k(3) = i(1)
  l(3) = l(1)

  i(4) = k(1) !klij
  j(4) = l(1)
  k(4) = i(1)
  l(4) = j(1)

  i(5) = j(1) !jilk
  j(5) = i(1)
  k(5) = l(1)
  l(5) = k(1)

  i(6) = j(1) !jkli
  j(6) = k(1)
  k(6) = l(1)
  l(6) = i(1)

  i(7) = l(1) !lijk
  j(7) = i(1)
  k(7) = j(1)
  l(7) = k(1)

  i(8) = l(1) !lkji
  j(8) = k(1)
  k(8) = j(1)
  l(8) = i(1)

  integer :: ii, jj
  do ii=2,8
    do jj=1,ii-1
      if ( (i(ii) == i(jj)).and. &
           (j(ii) == j(jj)).and. &
           (k(ii) == k(jj)).and. &
           (l(ii) == l(jj)) ) then
         i(ii) = 0
         exit
      endif
    enddo
  enddo
  do ii=1,8
    if (i(ii) /= 0) then
      call bielec_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
      if (i1 /= i2) then
        print *,  i1, i2
        print *,  i(ii), j(jj), k(jj), l(jj)
        stop 'bielec_integrals_index_reverse failed'
      endif
    endif
  enddo


end


double precision function get_ao_bielec_integral(i,j,k,l,map)
  use map_module
  implicit none
  BEGIN_DOC
  ! Gets one AO bi-electronic integral from the AO map
  END_DOC
  integer, intent(in)            :: i,j,k,l
  integer(key_kind)              :: idx
  type(map_type), intent(inout)  :: map
  real(integral_kind)            :: tmp
  PROVIDE ao_bielec_integrals_in_map
  !DIR$ FORCEINLINE
  if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then
    tmp = 0.d0
  else if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < ao_integrals_threshold) then
    tmp = 0.d0
  else
    call bielec_integrals_index(i,j,k,l,idx)
    call map_get(map,idx,tmp)
  endif
  get_ao_bielec_integral = tmp
end


subroutine get_ao_bielec_integrals(j,k,l,sze,out_val)
  use map_module
  BEGIN_DOC
  ! Gets multiple AO bi-electronic integral from the AO map .
  ! All i are retrieved for j,k,l fixed.
  END_DOC
  implicit none
  integer, intent(in)            :: j,k,l, sze
  real(integral_kind), intent(out) :: out_val(sze)
  
  integer                        :: i
  integer(key_kind)              :: hash
  double precision               :: thresh
  PROVIDE ao_bielec_integrals_in_map ao_integrals_map
  thresh = ao_integrals_threshold
  
  if (ao_overlap_abs(j,l) < thresh) then
    out_val = 0.d0
    return
  endif
  
  do i=1,sze
    if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh ) then
      out_val(i) = 0.d0
    else if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh) then
      out_val(i)=0.d0
    else
      !DIR$ FORCEINLINE
      call bielec_integrals_index(i,j,k,l,hash)
      call map_get(ao_integrals_map, hash, out_val(i))
    endif
  enddo
  
end

subroutine get_ao_bielec_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
  use map_module
  implicit none
  BEGIN_DOC
  ! Gets multiple AO bi-electronic integral from the AO map .
  ! All non-zero i are retrieved for j,k,l fixed.
  END_DOC
  integer, intent(in)            :: j,k,l, sze
  real(integral_kind), intent(out) :: out_val(sze)
  integer, intent(out)           :: out_val_index(sze),non_zero_int
  
  integer                        :: i
  integer(key_kind)              :: hash
  double precision               :: thresh,tmp
  PROVIDE ao_bielec_integrals_in_map
  thresh = ao_integrals_threshold
  
  non_zero_int = 0
  if (ao_overlap_abs(j,l) < thresh) then
    out_val = 0.d0
    return
  endif
 
  non_zero_int = 0
  do i=1,sze
    integer, external :: ao_l4
    double precision, external :: ao_bielec_integral
    !DIR$ FORCEINLINE
    if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh) then
      cycle
    endif
    call bielec_integrals_index(i,j,k,l,hash)
    call map_get(ao_integrals_map, hash,tmp)
    if (dabs(tmp) < thresh ) cycle
    non_zero_int = non_zero_int+1
    out_val_index(non_zero_int) = i
    out_val(non_zero_int) = tmp
  enddo
  
end


function get_ao_map_size()
  implicit none
  integer (map_size_kind) :: get_ao_map_size
  BEGIN_DOC
  ! Returns the number of elements in the AO map
  END_DOC
  get_ao_map_size = ao_integrals_map % n_elements
end

subroutine clear_ao_map
  implicit none
  BEGIN_DOC
  ! Frees the memory of the AO map
  END_DOC
  call map_deinit(ao_integrals_map)
  FREE ao_integrals_map
end



!! MO Map
!! ======

BEGIN_PROVIDER [ type(map_type), mo_integrals_map ]
  implicit none
  BEGIN_DOC
  ! MO integrals
  END_DOC
  integer(key_kind)              :: key_max
  integer(map_size_kind)         :: sze
  call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,key_max)
  sze = key_max
  call map_init(mo_integrals_map,sze)
  print*, 'MO map initialized'
END_PROVIDER

subroutine insert_into_ao_integrals_map(n_integrals,                 &
      buffer_i, buffer_values)
  use map_module
  implicit none
  BEGIN_DOC
  ! Create new entry into AO map
  END_DOC
  
  integer, intent(in)                :: n_integrals
  integer(key_kind), intent(inout)   :: buffer_i(n_integrals)
  real(integral_kind), intent(inout) :: buffer_values(n_integrals)
  
  call map_append(ao_integrals_map, buffer_i, buffer_values, n_integrals)
end

subroutine insert_into_mo_integrals_map(n_integrals,                 &
      buffer_i, buffer_values, thr)
  use map_module
  implicit none
  
  BEGIN_DOC
  ! Create new entry into MO map, or accumulate in an existing entry
  END_DOC
  
  integer, intent(in)                :: n_integrals
  integer(key_kind), intent(inout)   :: buffer_i(n_integrals)
  real(integral_kind), intent(inout) :: buffer_values(n_integrals)
  real(integral_kind), intent(in)    :: thr
  call map_update(mo_integrals_map, buffer_i, buffer_values, n_integrals, thr)
end

double precision function get_mo_bielec_integral(i,j,k,l,map)
  use map_module
  implicit none
  BEGIN_DOC
  ! Returns one integral <ij|kl> in the MO basis
  END_DOC
  integer, intent(in)            :: i,j,k,l
  integer(key_kind)              :: idx
  type(map_type), intent(inout)  :: map
  real(integral_kind)            :: tmp
  PROVIDE mo_bielec_integrals_in_map
  !DIR$ FORCEINLINE
  call bielec_integrals_index(i,j,k,l,idx)
  !DIR$ FORCEINLINE
  call map_get(map,idx,tmp)
  get_mo_bielec_integral = dble(tmp)
end

double precision function get_mo_bielec_integral_schwartz(i,j,k,l,map)
  use map_module
  implicit none
  BEGIN_DOC
  ! Returns one integral <ij|kl> in the MO basis
  END_DOC
  integer, intent(in)            :: i,j,k,l
  integer(key_kind)              :: idx
  type(map_type), intent(inout)  :: map
  real(integral_kind)            :: tmp
  PROVIDE mo_bielec_integrals_in_map
  if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) > mo_integrals_threshold) then
    !DIR$ FORCEINLINE
    call bielec_integrals_index(i,j,k,l,idx)
    !DIR$ FORCEINLINE
    call map_get(map,idx,tmp)
  else
    tmp = 0.d0
  endif
  get_mo_bielec_integral_schwartz = dble(tmp)
end


double precision function mo_bielec_integral(i,j,k,l)
  implicit none
  BEGIN_DOC
  ! Returns one integral <ij|kl> in the MO basis
  END_DOC
  integer, intent(in)            :: i,j,k,l
  double precision               :: get_mo_bielec_integral_schwartz
  PROVIDE mo_bielec_integrals_in_map
  mo_bielec_integral = get_mo_bielec_integral_schwartz(i,j,k,l,mo_integrals_map)
  return
end

subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)
  use map_module
  implicit none
  BEGIN_DOC
  ! Returns multiple integrals <ij|kl> in the MO basis, all
  ! i for j,k,l fixed.
  END_DOC
  integer, intent(in)            :: j,k,l, sze
  double precision, intent(out)  :: out_val(sze)
  type(map_type), intent(inout)  :: map
  integer                        :: i
  integer(key_kind)              :: hash(sze)
  real(integral_kind)            :: tmp_val(sze)
  PROVIDE mo_bielec_integrals_in_map
  
  do i=1,sze
    !DIR$ FORCEINLINE
    call bielec_integrals_index(i,j,k,l,hash(i))
  enddo
  
  if (key_kind == 8) then
    call map_get_many(map, hash, out_val, sze)
  else
    call map_get_many(map, hash, tmp_val, sze)
    ! Conversion to double precision 
    do i=1,sze
      out_val(i) = dble(tmp_val(i))
    enddo
  endif
end

subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map)
  use map_module
  implicit none
  BEGIN_DOC
  ! Returns multiple integrals <ij|kl> in the MO basis, all
  ! i(1)j(2) 1/r12 k(1)l(2)
  ! i, j for k,l fixed.
  END_DOC
  integer, intent(in)            :: k,l, sze
  double precision, intent(out)  :: out_array(sze,sze)
  type(map_type), intent(inout)  :: map
  integer                        :: i,j,kk,ll,m
  integer(key_kind),allocatable  :: hash(:)
  integer  ,allocatable          :: pairs(:,:), iorder(:)
  real(integral_kind), allocatable :: tmp_val(:)

  PROVIDE mo_bielec_integrals_in_map
  allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
  tmp_val(sze*sze))
  
  kk=0
  out_array = 0.d0
  do j=1,sze
   do i=1,sze
    kk += 1
    !DIR$ FORCEINLINE
    call bielec_integrals_index(i,j,k,l,hash(kk))
    pairs(1,kk) = i
    pairs(2,kk) = j
    iorder(kk) = kk
   enddo
  enddo

  logical :: integral_is_in_map
  if (key_kind == 8) then
    call i8radix_sort(hash,iorder,kk,-1)
  else if (key_kind == 4) then
    call iradix_sort(hash,iorder,kk,-1)
  else if (key_kind == 2) then
    call i2radix_sort(hash,iorder,kk,-1)
  endif

  call map_get_many(mo_integrals_map, hash, tmp_val, kk)

  do ll=1,kk
    m = iorder(ll)
    i=pairs(1,m)
    j=pairs(2,m)
    out_array(i,j) = tmp_val(ll)
  enddo  

  deallocate(pairs,hash,iorder,tmp_val)
end

integer*8 function get_mo_map_size()
  implicit none
  BEGIN_DOC
  ! Return the number of elements in the MO map
  END_DOC
  get_mo_map_size = mo_integrals_map % n_elements
end

BEGIN_TEMPLATE

subroutine dump_$ao_integrals(filename)
  use map_module
  implicit none
  BEGIN_DOC
  ! Save to disk the $ao integrals
  END_DOC
  character*(*), intent(in)      :: filename
  integer(cache_key_kind), pointer :: key(:)
  real(integral_kind), pointer   :: val(:)
  integer*8                      :: i,j, n
  call ezfio_set_work_empty(.False.)
  open(unit=66,file=filename,FORM='unformatted')
  write(66) integral_kind, key_kind
  write(66) $ao_integrals_map%sorted, $ao_integrals_map%map_size,    &
      $ao_integrals_map%n_elements
  do i=0_8,$ao_integrals_map%map_size
    write(66) $ao_integrals_map%map(i)%sorted, $ao_integrals_map%map(i)%map_size,&
        $ao_integrals_map%map(i)%n_elements
  enddo
  do i=0_8,$ao_integrals_map%map_size
    key => $ao_integrals_map%map(i)%key
    val => $ao_integrals_map%map(i)%value
    n = $ao_integrals_map%map(i)%n_elements
    write(66) (key(j), j=1,n), (val(j), j=1,n)
  enddo
  close(66)
  
end

IRP_IF COARRAY
subroutine communicate_$ao_integrals()
  use map_module
  implicit none
  BEGIN_DOC
  ! Communicate the $ao integrals with co-array
  END_DOC
  integer(cache_key_kind), pointer :: key(:)
  real(integral_kind), pointer   :: val(:)
  integer*8                      :: i,j, k, nmax
  integer*8, save                :: n[*]
  integer                        :: copy_n

  real(integral_kind), allocatable            :: buffer_val(:)[:]
  integer(cache_key_kind), allocatable        :: buffer_key(:)[:]
  real(integral_kind), allocatable            :: copy_val(:)
  integer(key_kind), allocatable              :: copy_key(:)

  n = 0_8
  do i=0_8,$ao_integrals_map%map_size
    n = max(n,$ao_integrals_map%map(i)%n_elements)
  enddo
  sync all
  nmax = 0_8
  do j=1,num_images()
    nmax = max(nmax,n[j])
  enddo
  allocate( buffer_key(nmax)[*], buffer_val(nmax)[*])
  allocate( copy_key(nmax), copy_val(nmax))
  do i=0_8,$ao_integrals_map%map_size
    key => $ao_integrals_map%map(i)%key
    val => $ao_integrals_map%map(i)%value
    n = $ao_integrals_map%map(i)%n_elements
    do j=1,n
      buffer_key(j) = key(j)
      buffer_val(j) = val(j)
    enddo
    sync all
    do j=1,num_images()
      if (j /= this_image()) then
        copy_n = n[j]
        do k=1,copy_n
          copy_val(k) = buffer_val(k)[j]
          copy_key(k) = buffer_key(k)[j]
          copy_key(k) = copy_key(k)+ishft(i,-map_shift)
        enddo
        call map_append($ao_integrals_map, copy_key, copy_val, copy_n )
      endif
    enddo
    sync all
  enddo
  deallocate( buffer_key, buffer_val, copy_val, copy_key)
  
end
IRP_ENDIF 


integer function load_$ao_integrals(filename)
  implicit none
  BEGIN_DOC
  ! Read from disk the $ao integrals
  END_DOC
  character*(*), intent(in)      :: filename
  integer*8                      :: i
  integer(cache_key_kind), pointer :: key(:)
  real(integral_kind), pointer   :: val(:)
  integer                        :: iknd, kknd
  integer*8                      :: n, j
  load_$ao_integrals = 1
  open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN')
  read(66,err=98,end=98) iknd, kknd
  if (iknd /= integral_kind) then
    print *,  'Wrong integrals kind in file :', iknd
    stop 1
  endif
  if (kknd /= key_kind) then
    print *,  'Wrong key kind in file :', kknd
    stop 1
  endif
  read(66,err=98,end=98) $ao_integrals_map%sorted, $ao_integrals_map%map_size,&
      $ao_integrals_map%n_elements
  do i=0_8, $ao_integrals_map%map_size
    read(66,err=99,end=99) $ao_integrals_map%map(i)%sorted,          &
        $ao_integrals_map%map(i)%map_size, $ao_integrals_map%map(i)%n_elements
    call cache_map_reallocate($ao_integrals_map%map(i),$ao_integrals_map%map(i)%map_size)
  enddo
  do i=0_8, $ao_integrals_map%map_size
    key => $ao_integrals_map%map(i)%key
    val => $ao_integrals_map%map(i)%value
    n = $ao_integrals_map%map(i)%n_elements
    read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n)
  enddo
  call map_sort($ao_integrals_map)
  load_$ao_integrals = 0
  return
  99 continue
  call map_deinit($ao_integrals_map)
  98 continue
  stop 'Problem reading $ao_integrals_map file in work/'
  
end

SUBST [ ao_integrals_map, ao_integrals, ao_num , get_ao_bielec_integral ]
ao_integrals_map ; ao_integrals ; ao_num ; get_ao_bielec_integral ;;
mo_integrals_map ; mo_integrals ; mo_tot_num ; get_mo_bielec_integral ;;
END_TEMPLATE