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

  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. For that, we first need to know
  the number of AOs:
  
  #+begin_src f90 
  rc = qmckl_get_ao_basis_ao_num(qmckl_ctx, ao_num)
  call qmckl_check_error(rc, 'Getting ao_num')

  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