qp_plugins_scemama/devel/import_integrals/import_integrals_mo.irp.f

program import_integrals_mo
  PROVIDE mo_num
  call run
end

subroutine run
  use map_module
  implicit none
  BEGIN_DOC
! Program to import integrals in the MO basis.
!
! one-electron integrals : format is : i j value
! two-electron integrals : format is : i j k l value
!  Dirac's notation is used : <ij|kl> is <r1 r2|r1 r2>
!
! These files are read:
!
! E.qp : Contains the nuclear repulsion energy
!
! Tmo.qp : kinetic energy integrals
!
! Smo.qp : overlap matrix
!
! Pmo.qp : pseudopotential integrals
!
! Vmo.qp : electron-nucleus potential
!
! Wmo.qp : electron repulsion integrals
!
  END_DOC

  integer :: iunit
  integer :: getunitandopen

  integer ::i,j,k,l
  double precision :: integral
  double precision, allocatable :: A(:,:)

  integer             :: n_integrals
  integer(key_kind), allocatable   :: buffer_i(:)
  real(integral_kind), allocatable :: buffer_values(:)

  allocate(buffer_i(mo_num**3), buffer_values(mo_num**3))
  allocate (A(mo_num,mo_num))

  A(1,1) = huge(1.d0)
  iunit = getunitandopen('E.qp','r')
  read (iunit,*,end=9) A(1,1)
  9 continue
  close(iunit)
  if (A(1,1) /= huge(1.d0)) then
    call ezfio_set_nuclei_nuclear_repulsion(A(1,1))
    call ezfio_set_nuclei_io_nuclear_repulsion('Read')
  endif

  A = 0.d0
  i = 1
  j = 1
  iunit = getunitandopen('Tmo.qp','r')
  do
    read (iunit,*,end=10) i,j, integral
    if (i<0 .or. i>mo_num) then
       print *, i
       stop 'i out of bounds in Tmo.qp'
    endif
    if (j<0 .or. j>mo_num) then
       print *, j
       stop 'j out of bounds in Tmo.qp'
    endif
    A(i,j) = integral
  enddo
  10 continue
  close(iunit)
  call ezfio_set_mo_one_e_ints_mo_integrals_kinetic(A)
  call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('Read')

  A = 0.d0
  i = 1
  j = 1
  iunit = getunitandopen('Pmo.qp','r')
  do
    read (iunit,*,end=14) i,j, integral
    if (i<0 .or. i>mo_num) then
       print *, i
       stop 'i out of bounds in Pmo.qp'
    endif
    if (j<0 .or. j>mo_num) then
       print *, j
       stop 'j out of bounds in Pmo.qp'
    endif
    A(i,j) = integral
  enddo
  14 continue
  close(iunit)
  call ezfio_set_mo_one_e_ints_mo_integrals_pseudo(A)
  call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('Read')

  A = 0.d0
  i = 1
  j = 1
  iunit = getunitandopen('Vmo.qp','r')
  do
    read (iunit,*,end=12) i,j, integral
    if (i<0 .or. i>mo_num) then
       print *, i
       stop 'i out of bounds in Vmo.qp'
    endif
    if (j<0 .or. j>mo_num) then
       print *, j
       stop 'j out of bounds in Vmo.qp'
    endif
    A(i,j) = integral
  enddo
  12 continue
  close(iunit)
  call ezfio_set_mo_one_e_ints_mo_integrals_e_n(A)
  call ezfio_set_mo_one_e_ints_io_mo_integrals_e_n('Read')

  iunit = getunitandopen('Wmo.qp','r')
  n_integrals=0
  i = 1
  j = 1
  k = 1
  l = 1
  buffer_values = 0.d0
  do
    read (iunit,*,end=13) i,j,k,l, integral
    if (i<0 .or. i>mo_num) then
       print *, i
       stop 'i out of bounds in Wmo.qp'
    endif
    if (j<0 .or. j>mo_num) then
       print *, j
       stop 'j out of bounds in Wmo.qp'
    endif
    if (k<0 .or. k>mo_num) then
       print *, k
       stop 'k out of bounds in Wmo.qp'
    endif
    if (l<0 .or. l>mo_num) then
       print *, l
       stop 'l out of bounds in Wmo.qp'
    endif
    n_integrals += 1
    call mo_two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) )
    buffer_values(n_integrals) = integral
    if (n_integrals == size(buffer_i)) then
      call insert_into_mo_integrals_map(n_integrals, buffer_i, buffer_values, &
             real(mo_integrals_threshold,integral_kind))
      n_integrals = 0
    endif
  enddo
  13 continue
  close(iunit)

  if (n_integrals > 0) then
    call insert_into_mo_integrals_map(n_integrals, buffer_i, buffer_values, &
          real(mo_integrals_threshold,integral_kind))
  endif

  call map_unique(mo_integrals_map)

  call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
  call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')

end