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GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis 111
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Data Types | |
| interface | cfp_sort_float_int_1d |
| interface | sort_int_1d |
Functions/Subroutines | |
| subroutine, public | sort_float (n, d2, arr) |
| todo OpenMP parallelize the routines below | |
| subroutine, public | heap_sort_int_float (n, arr, brr) |
| Heap-sorts the first n elements of the array arr and simultaneously the array brr. Array arr(:) is the list of integers and the array brr(:) is the list of floats. | |
| subroutine, public | sort_int_float (n, d2, arr, brr) |
| Sorts the first n elements of the array arr and simultaneously the array brr. Array arr(:,d2) is the list of integers and the array brr(:,d2) is the list of floats. | |
| subroutine, public | sort_float_int (n, d2, arr, brr) |
| Sorts the first n elements of the array arr and simultaneously the array brr. Array arr(:,d2) is the list of floats and the array brr(:,d2) is the list of integers. | |
| subroutine, public | sort_int_int (n, d2, arr, brr) |
| Sorts the first n elements of the array arr and simultaneously the array brr. Array arr(:,d2) is the list of integers and the array brr(:,d2) is the list of integers. | |
| subroutine, public | multiway_merge_float_int (nelem, reals, ints, sizes, scratch_prefix_opt) |
| Merge sorted arrays. | |
| subroutine, public sort_gbl::heap_sort_int_float | ( | integer | n, |
| integer, dimension(:), intent(inout) | arr, | ||
| real(kind=cfp), dimension(:), intent(inout) | brr ) |
Heap-sorts the first n elements of the array arr and simultaneously the array brr. Array arr(:) is the list of integers and the array brr(:) is the list of floats.
| subroutine, public sort_gbl::multiway_merge_float_int | ( | integer, intent(in) | nelem, |
| real(cfp), dimension(:), intent(inout) | reals, | ||
| integer, dimension(:), intent(inout) | ints, | ||
| integer, dimension(:), intent(in) | sizes, | ||
| character(len=*), intent(in), optional | scratch_prefix_opt ) |
Merge sorted arrays.
On input, this subroutine expect real and integer arrays reals and ints of length n that consist of consecutive chunks presorted (in acending way) on ints. The subroutine will make a copy of both these arrays and then perform multiway merge of the presorted chunks into the original storage.
If non-empty scratch_prefix_opt is provided on input, the copy of the arrays will be mapped to disk prefixed with the given location. Anonymous mapping (i.e., plain allocation) is used otherwise.
| [in] | nelem | Length of the arrays floats and ints. |
| [in,out] | reals | Array of reals. |
| [in,out] | ints | Array if integers. |
| [in] | sizes | Lengths of presorted chunks (according to ints). |
| [in] | scratch_prefix_opt | Optional prefix of temporary scratch files. |
| subroutine, public sort_gbl::sort_float | ( | integer | n, |
| integer | d2, | ||
| real(kind=cfp), dimension(:,:), intent(inout) | arr ) |
todo OpenMP parallelize the routines below
Sorts the first n elements of the floating point array arr(:,d2).
| subroutine, public sort_gbl::sort_float_int | ( | integer | n, |
| integer | d2, | ||
| real(kind=cfp), dimension(:,:), intent(inout) | arr, | ||
| integer, dimension(:,:), intent(inout) | brr ) |
Sorts the first n elements of the array arr and simultaneously the array brr. Array arr(:,d2) is the list of floats and the array brr(:,d2) is the list of integers.
| subroutine, public sort_gbl::sort_int_float | ( | integer | n, |
| integer | d2, | ||
| integer, dimension(:,:), intent(inout) | arr, | ||
| real(kind=cfp), dimension(:,:), intent(inout) | brr ) |
Sorts the first n elements of the array arr and simultaneously the array brr. Array arr(:,d2) is the list of integers and the array brr(:,d2) is the list of floats.
| subroutine, public sort_gbl::sort_int_int | ( | integer | n, |
| integer | d2, | ||
| integer, dimension(:,:), intent(inout) | arr, | ||
| integer, dimension(:,:), intent(inout) | brr ) |
Sorts the first n elements of the array arr and simultaneously the array brr. Array arr(:,d2) is the list of integers and the array brr(:,d2) is the list of integers.