| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | hfx_load_balance_methods.F | 270 iatom_end = tmp_blocks2(atom_block)%iend
276 new_jatom_end = iatom_end
428 iatom_end = x_data%blocks(iatom_block)%iend
488 iatom_end = x_data%blocks(iatom_block)%iend
588 iatom_end = x_data%blocks(iatom_block)%iend
1033 iatom_end = x_data%blocks(iatom_block)%iend
1305 iatom_end = x_data%blocks(iatom_block)%iend
2308 blocks(atom_block + 1)%iend = iatom_end
2321 iatom_end = blocks(i)%iend
2323 iatom_start, iatom_end, iatom_start, iatom_end, &
[all …]
|
| H A D | hfx_pair_list_methods.F | 566 INTEGER :: iatom, iatom_end, iatom_start, iblock, & local
576 iatom_end = blocks(iblock)%iend
581 DO iatom = iatom_start, iatom_end
|
| H A D | hfx_derivatives.F | 130 iatom_end, iatom_start, ikind, iset, iw, j, j_atom, jatom, jatom_block, jatom_end, & local
820 iatom_end = actual_x_data%blocks(iatom_block)%iend
824 …pmax_block(iatom_block, jatom_block) = MAXVAL(shm_pmax_atom(iatom_start:iatom_end, jatom_start:jat…
917 iatom_end = actual_x_data%blocks(iatom_block)%iend
932 CALL build_pair_list(natom, list_ij, set_list_ij, iatom_start, iatom_end, &
|
| H A D | hfx_energy_potential.F | 159 i_set_list_kl_stop, i_thread, iatom, iatom_block, iatom_end, iatom_start, ikind, img, & local
1055 iatom_end = actual_x_data%blocks(iatom_block)%iend
1059 …pmax_block(iatom_block, jatom_block) = MAXVAL(shm_pmax_atom(iatom_start:iatom_end, jatom_start:jat…
1148 iatom_end = actual_x_data%blocks(iatom_block)%iend
1163 CALL build_pair_list(natom, list_ij, set_list_ij, iatom_start, iatom_end, &
|
| H A D | mp2_direct_method.F | 118 i_set_list_kl, i_set_list_kl_start, i_set_list_kl_stop, i_start, iatom, iatom_end, & local
225 iatom_end = natom
233 CALL build_pair_list_mp2(natom, list_ij, set_list_ij, iatom_start, iatom_end, &
|
| H A D | mp2_ri_libint.F | 436 i_set_list_kl_stop, iatom, iatom_end, iatom_start, iiB, ikind, info_chol, iset, jatom, & local
724 iatom_end = natom
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | hfx_load_balance_methods.F | 267 iatom_end = tmp_blocks2(atom_block)%iend
273 new_jatom_end = iatom_end
425 iatom_end = x_data%blocks(iatom_block)%iend
485 iatom_end = x_data%blocks(iatom_block)%iend
585 iatom_end = x_data%blocks(iatom_block)%iend
1030 iatom_end = x_data%blocks(iatom_block)%iend
1302 iatom_end = x_data%blocks(iatom_block)%iend
2298 blocks(atom_block + 1)%iend = iatom_end
2311 iatom_end = blocks(i)%iend
2313 iatom_start, iatom_end, iatom_start, iatom_end, &
[all …]
|
| H A D | hfx_pair_list_methods.F | 566 INTEGER :: iatom, iatom_end, iatom_start, iblock, & local
576 iatom_end = blocks(iblock)%iend
581 DO iatom = iatom_start, iatom_end
|
| H A D | hfx_derivatives.F | 134 iatom_end, iatom_start, ikind, iset, iw, j, j_atom, jatom, jatom_block, jatom_end, & local
826 iatom_end = actual_x_data%blocks(iatom_block)%iend
830 …pmax_block(iatom_block, jatom_block) = MAXVAL(shm_pmax_atom(iatom_start:iatom_end, jatom_start:jat…
923 iatom_end = actual_x_data%blocks(iatom_block)%iend
938 CALL build_pair_list(natom, list_ij, set_list_ij, iatom_start, iatom_end, &
|
| H A D | hfx_energy_potential.F | 159 i_set_list_kl_stop, i_thread, iatom, iatom_block, iatom_end, iatom_start, ikind, img, & local
1055 iatom_end = actual_x_data%blocks(iatom_block)%iend
1059 …pmax_block(iatom_block, jatom_block) = MAXVAL(shm_pmax_atom(iatom_start:iatom_end, jatom_start:jat…
1148 iatom_end = actual_x_data%blocks(iatom_block)%iend
1163 CALL build_pair_list(natom, list_ij, set_list_ij, iatom_start, iatom_end, &
|
| H A D | mp2_direct_method.F | 118 i_set_list_kl, i_set_list_kl_start, i_set_list_kl_stop, i_start, iatom, iatom_end, & local
225 iatom_end = natom
233 CALL build_pair_list_mp2(natom, list_ij, set_list_ij, iatom_start, iatom_end, &
|
| H A D | mp2_ri_libint.F | 436 i_set_list_kl_stop, iatom, iatom_end, iatom_start, iiB, ikind, info_chol, iset, jatom, & local
724 iatom_end = natom
|