 |
(git:34ef472)
|
|
(git:34ef472)
|
General overlap type integrals containers. More...
Functions/Subroutines | |
| subroutine, public | release_sap_int (sap_int) |
| ... More... | |
| subroutine, public | get_alist (sap_int, alist, atom) |
| ... More... | |
| subroutine, public | alist_pre_align_blk (blk_in, ldin, blk_out, ldout, ilist, in, jlist, jn) |
| ... More... | |
| subroutine, public | alist_post_align_blk (blk_in, ldin, blk_out, ldout, ilist, in, jlist, jn) |
| ... More... | |
| subroutine, public | sap_sort (sap_int) |
| ... More... | |
| subroutine, public | build_sap_ints (sap_int, sap_ppnl, qs_kind_set, nder, moment_mode, refpoint, particle_set, cell, pseudoatom) |
| Calculate overlap and optionally momenta <a|x^n|p> between GTOs and nl. pseudo potential projectors adapted from core_ppnl.F::build_core_ppnl. More... | |
General overlap type integrals containers.
| subroutine, public sap_kind_types::release_sap_int | ( | type(sap_int_type), dimension(:), pointer | sap_int | ) |
...
| sap_int | ... |
Definition at line 85 of file sap_kind_types.F.
| subroutine, public sap_kind_types::get_alist | ( | type(sap_int_type), intent(in) | sap_int, |
| type(alist_type), intent(out), pointer | alist, | ||
| integer, intent(in) | atom | ||
| ) |
...
| sap_int | ... |
| alist | ... |
| atom | ... |
Definition at line 139 of file sap_kind_types.F.
| subroutine, public sap_kind_types::alist_pre_align_blk | ( | real(dp), dimension(ldin, *), intent(in) | blk_in, |
| integer, intent(in) | ldin, | ||
| real(dp), dimension(ldout, *), intent(inout) | blk_out, | ||
| integer, intent(in) | ldout, | ||
| integer, dimension(*), intent(in) | ilist, | ||
| integer, intent(in) | in, | ||
| integer, dimension(*), intent(in) | jlist, | ||
| integer, intent(in) | jn | ||
| ) |
...
| blk_in | ... |
| ldin | ... |
| blk_out | ... |
| ldout | ... |
| ilist | ... |
| in | ... |
| jlist | ... |
| jn | ... |
Definition at line 171 of file sap_kind_types.F.
| subroutine, public sap_kind_types::alist_post_align_blk | ( | real(dp), dimension(ldin, *), intent(in) | blk_in, |
| integer, intent(in) | ldin, | ||
| real(dp), dimension(ldout, *), intent(inout) | blk_out, | ||
| integer, intent(in) | ldout, | ||
| integer, dimension(*), intent(in) | ilist, | ||
| integer, intent(in) | in, | ||
| integer, dimension(*), intent(in) | jlist, | ||
| integer, intent(in) | jn | ||
| ) |
...
| blk_in | ... |
| ldin | ... |
| blk_out | ... |
| ldout | ... |
| ilist | ... |
| in | ... |
| jlist | ... |
| jn | ... |
Definition at line 212 of file sap_kind_types.F.
| subroutine, public sap_kind_types::sap_sort | ( | type(sap_int_type), dimension(:), pointer | sap_int | ) |
...
| sap_int | ... |
Definition at line 246 of file sap_kind_types.F.
| subroutine, public sap_kind_types::build_sap_ints | ( | type(sap_int_type), dimension(:), intent(inout), pointer | sap_int, |
| type(neighbor_list_set_p_type), dimension(:), intent(in), pointer | sap_ppnl, | ||
| type(qs_kind_type), dimension(:), intent(in), pointer | qs_kind_set, | ||
| integer, intent(in) | nder, | ||
| logical, intent(in), optional | moment_mode, | ||
| real(kind=dp), dimension(3), intent(in), optional | refpoint, | ||
| type(particle_type), dimension(:), intent(in), optional, pointer | particle_set, | ||
| type(cell_type), intent(in), optional, pointer | cell, | ||
| integer, optional | pseudoatom | ||
| ) |
Calculate overlap and optionally momenta <a|x^n|p> between GTOs and nl. pseudo potential projectors adapted from core_ppnl.F::build_core_ppnl.
| sap_int | allocated in parent routine (nkind*nkind) |
| sap_ppnl | ... |
| qs_kind_set | ... |
| nder | Either number of derivatives or order of moments |
| moment_mode | if present and true, moments are calculated instead of derivatives |
| refpoint | optionally the reference point for moment calculation |
| particle_set | needed if refpoint is present |
| cell | needed if refpoint is present |
| pseudoatom | If we want to constrain the calculations to katom == pseudoatom |
Definition at line 281 of file sap_kind_types.F.
1.9.1