qmckl/org/examples.org

#+TITLE: Code examples
#+SETUPFILE: ../tools/theme.setup
#+INCLUDE: ../tools/lib.org
  
In this section, we present examples of usage of QMCkl.
For simplicity, we assume that the wave function parameters are stores
in a [[https://github.com/TREX-CoE/trexio][TREXIO]] file.

* Checking errors

  All QMCkl functions return an error code. A convenient way to handle
  errors is to write an error-checking function that displays the
  error in text format and exits the program.

  #+NAME: qmckl_check_error
  #+begin_src f90 
subroutine qmckl_check_error(rc, message)
  use qmckl
  implicit none
  integer(qmckl_exit_code), intent(in) :: rc
  character(len=*)        , intent(in) :: message
  character(len=128)                   :: str_buffer
  if (rc /= QMCKL_SUCCESS) then
     print *, message
     call qmckl_string_of_error(rc, str_buffer)
     print *, str_buffer
     call exit(rc)
  end if
end subroutine qmckl_check_error
  #+end_src
  
* Computing an atomic orbital on a grid
  :PROPERTIES:
  :header-args: :tangle ao_grid.f90
  :END:

  The following program, in Fortran, computes the values of an atomic
  orbital on a regular 3-dimensional grid. The 100^3 grid points are
  automatically defined, such that the molecule fits in a box with 5
  atomic units in the borders.

  This program uses the ~qmckl_check_error~ function defined above.
  
  To use this program, run
  
  #+begin_src bash :tangle no
$ ao_grid <trexio_file> <AO_id> <point_num>
  #+end_src

  
  #+begin_src f90  :noweb yes
<<qmckl_check_error>>

program ao_grid
  use qmckl
  implicit none

  integer(qmckl_context)    :: qmckl_ctx  ! QMCkl context
  integer(qmckl_exit_code)  :: rc         ! Exit code of QMCkl functions

  character(len=128)            :: trexio_filename
  character(len=128)            :: str_buffer
  integer                       :: ao_id
  integer                       :: point_num_x

  integer(c_int64_t)            :: nucl_num
  double precision, allocatable :: nucl_coord(:,:)

  integer(c_int64_t)            :: point_num
  integer(c_int64_t)            :: ao_num
  integer(c_int64_t)            :: ipoint, i, j, k
  double precision              :: x, y, z, dr(3)
  double precision              :: rmin(3), rmax(3)
  double precision, allocatable :: points(:,:)
  double precision, allocatable :: ao_vgl(:,:,:)
  #+end_src

  Start by fetching the command-line arguments:

  #+begin_src f90 
  if (iargc() /= 3) then
     print *, 'Syntax: ao_grid <trexio_file> <AO_id> <point_num>'
     call exit(-1)
  end if
  call getarg(1, trexio_filename)
  call getarg(2, str_buffer)
  read(str_buffer, *) ao_id
  call getarg(3, str_buffer)
  read(str_buffer, *) point_num_x

  if (point_num_x < 0 .or. point_num_x > 300) then
     print *, 'Error: 0 < point_num < 300'
     call exit(-1)
  end if
  #+end_src

  Create the QMCkl context and initialize it with the wave function
  present in the TREXIO file:

  #+begin_src f90 
  qmckl_ctx = qmckl_context_create()
  rc  = qmckl_trexio_read(qmckl_ctx, trexio_filename, 1_8*len(trim(trexio_filename)))
  call qmckl_check_error(rc, 'Read TREXIO')
  #+end_src

  We need to check that ~ao_id~ is in the range, so we get the total
  number of AOs from QMCkl:
  
  #+begin_src f90 
  rc = qmckl_get_ao_basis_ao_num(qmckl_ctx, ao_num)
  call qmckl_check_error(rc, 'Getting ao_num')

  if (ao_id < 0 .or. ao_id > ao_num) then
     print *, 'Error: 0 < ao_id < ', ao_num
     call exit(-1)
  end if
  #+end_src

  Now we will compute the limits of the box in which the molecule fits.
  For that, we first need to ask QMCkl the coordinates of nuclei.

  #+begin_src f90 
  rc = qmckl_get_nucleus_num(qmckl_ctx, nucl_num)
  call qmckl_check_error(rc, 'Get nucleus num')

  allocate( nucl_coord(3, nucl_num) )
  rc = qmckl_get_nucleus_coord(qmckl_ctx, 'N', nucl_coord, 3_8*nucl_num)
  call qmckl_check_error(rc, 'Get nucleus coord')
  #+end_src

  We now compute the coordinates of opposite points of the box, and
  the distance between points along the 3 directions:

  #+begin_src f90 
  rmin(1) = minval( nucl_coord(1,:) ) - 5.d0
  rmin(2) = minval( nucl_coord(2,:) ) - 5.d0
  rmin(3) = minval( nucl_coord(3,:) ) - 5.d0
     
  rmax(1) = maxval( nucl_coord(1,:) ) + 5.d0
  rmax(2) = maxval( nucl_coord(2,:) ) + 5.d0
  rmax(3) = maxval( nucl_coord(3,:) ) + 5.d0

  dr(1:3) = (rmax(1:3) - rmin(1:3)) / dble(point_num_x-1)
  #+end_src

  We now produce the list of point coordinates where the AO will be
  evaluated:
  
  #+begin_src f90 
  point_num = point_num_x**3
  allocate( points(point_num, 3) )
  ipoint=0
  z = rmin(3)
  do k=1,point_num_x
     y = rmin(2)
     do j=1,point_num_x
        x = rmin(1)
        do i=1,point_num_x
           ipoint = ipoint+1
           points(ipoint,1) = x
           points(ipoint,2) = y
           points(ipoint,3) = z
           x = x + dr(1)
        end do
        y = y + dr(2)
     end do
     z = z + dr(3)
  end do
  #+end_src
  
  We give the points to QMCkl:

  #+begin_src f90 
  rc = qmckl_set_point(qmckl_ctx, 'T', points, point_num)
  call qmckl_check_error(rc, 'Setting points')
  #+end_src

  We allocate the space required to retrieve the values, gradients and
  Laplacian of all AOs, and ask to retrieve the values of the
  AOs computed at the point positions. 
  
  #+begin_src f90 
  allocate( ao_vgl(ao_num, 5, point_num) )
  rc = qmckl_get_ao_basis_ao_vgl(qmckl_ctx, ao_vgl, ao_num*5_8*point_num)
  call qmckl_check_error(rc, 'Setting points')
  #+end_src

  We finally print the value of the AO:

  #+begin_src f90 
  do ipoint=1, point_num
     print '(3(F16.10,X),E20.10)', points(ipoint, 1:3), ao_vgl(ao_id,1,ipoint)
  end do
  #+end_src

  #+begin_src f90 
  deallocate( nucl_coord, points, ao_vgl )
end program ao_grid
  #+end_src