mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-07-17 16:33:59 +02:00
5e3231e7e3
This system adds an additional field to the QMCkl context to store the offload mode currently in use for each kernel (in this commit, this has been implemented for Jastrow as an example). This will be useful to test different offloading versions that can be easily toggled on/off at compilation and at runtime.
115 lines
3.2 KiB
Fortran
115 lines
3.2 KiB
Fortran
subroutine qmckl_check_error(rc, message)
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use qmckl
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implicit none
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integer(qmckl_exit_code), intent(in) :: rc
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character(len=*) , intent(in) :: message
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character(len=128) :: str_buffer
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if (rc /= QMCKL_SUCCESS) then
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print *, message
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call qmckl_string_of_error(rc, str_buffer)
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print *, str_buffer
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call exit(rc)
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end if
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end subroutine qmckl_check_error
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program ao_grid
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use qmckl
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implicit none
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integer(qmckl_context) :: qmckl_ctx ! QMCkl context
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integer(qmckl_exit_code) :: rc ! Exit code of QMCkl functions
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character(len=128) :: trexio_filename
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character(len=128) :: str_buffer
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integer :: ao_id
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integer :: point_num_x
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integer(c_int64_t) :: nucl_num
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double precision, allocatable :: nucl_coord(:,:)
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integer(c_int64_t) :: point_num
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integer(c_int64_t) :: ao_num
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integer(c_int64_t) :: ipoint, i, j, k
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double precision :: x, y, z, dr(3)
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double precision :: rmin(3), rmax(3)
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double precision, allocatable :: points(:,:)
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double precision, allocatable :: ao_vgl(:,:,:)
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if (iargc() /= 3) then
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print *, 'Syntax: ao_grid <trexio_file> <AO_id> <point_num>'
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call exit(-1)
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end if
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call getarg(1, trexio_filename)
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call getarg(2, str_buffer)
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read(str_buffer, *) ao_id
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call getarg(3, str_buffer)
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read(str_buffer, *) point_num_x
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if (point_num_x < 0 .or. point_num_x > 300) then
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print *, 'Error: 0 < point_num < 300'
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call exit(-1)
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end if
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qmckl_ctx = qmckl_context_create()
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rc = qmckl_trexio_read(qmckl_ctx, trexio_filename, 1_8*len(trim(trexio_filename)))
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call qmckl_check_error(rc, 'Read TREXIO')
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rc = qmckl_get_ao_basis_ao_num(qmckl_ctx, ao_num)
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call qmckl_check_error(rc, 'Getting ao_num')
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if (ao_id < 0 .or. ao_id > ao_num) then
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print *, 'Error: 0 < ao_id < ', ao_num
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call exit(-1)
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end if
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rc = qmckl_get_nucleus_num(qmckl_ctx, nucl_num)
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call qmckl_check_error(rc, 'Get nucleus num')
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allocate( nucl_coord(3, nucl_num) )
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rc = qmckl_get_nucleus_coord(qmckl_ctx, 'N', nucl_coord, 3_8*nucl_num)
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call qmckl_check_error(rc, 'Get nucleus coord')
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rmin(1) = minval( nucl_coord(1,:) ) - 5.d0
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rmin(2) = minval( nucl_coord(2,:) ) - 5.d0
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rmin(3) = minval( nucl_coord(3,:) ) - 5.d0
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rmax(1) = maxval( nucl_coord(1,:) ) + 5.d0
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rmax(2) = maxval( nucl_coord(2,:) ) + 5.d0
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rmax(3) = maxval( nucl_coord(3,:) ) + 5.d0
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dr(1:3) = (rmax(1:3) - rmin(1:3)) / dble(point_num_x-1)
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point_num = point_num_x**3
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allocate( points(point_num, 3) )
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ipoint=0
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z = rmin(3)
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do k=1,point_num_x
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y = rmin(2)
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do j=1,point_num_x
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x = rmin(1)
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do i=1,point_num_x
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ipoint = ipoint+1
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points(ipoint,1) = x
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points(ipoint,2) = y
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points(ipoint,3) = z
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x = x + dr(1)
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end do
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y = y + dr(2)
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end do
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z = z + dr(3)
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end do
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rc = qmckl_set_point(qmckl_ctx, 'T', points, point_num)
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call qmckl_check_error(rc, 'Setting points')
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allocate( ao_vgl(ao_num, 5, point_num) )
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rc = qmckl_get_ao_basis_ao_vgl(qmckl_ctx, ao_vgl, ao_num*5_8*point_num)
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call qmckl_check_error(rc, 'Setting points')
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do ipoint=1, point_num
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print '(3(F16.10,X),E20.10)', points(ipoint, 1:3), ao_vgl(ao_id,1,ipoint)
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end do
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deallocate( nucl_coord, points, ao_vgl )
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end program ao_grid
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