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https://github.com/TREX-CoE/qmckl.git
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115 lines
3.2 KiB
Fortran
115 lines
3.2 KiB
Fortran
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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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