Searched refs:natom_a (Results 1 – 6 of 6) sorted by relevance
/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbpt/ |
H A D | csgrad34qb.h | 86 int dograd_a, int natom_a);
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H A D | csgrad34qb.cc | 57 int dograd_a, int natom_a): in CSGrad34Qbtr() argument 78 natom = natom_a; in CSGrad34Qbtr()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_neighbor_lists.F | 183 natom_a, natom_local_a, natom_local_b, & local 216 natom_a = SIZE(atom2d(ikind)%list) 230 ALLOCATE (listsort(natom_a), listindex(natom_a)) 231 listsort(1:natom_a) = atom2d(ikind)%list(1:natom_a) 232 CALL sort(listsort, natom_a, listindex)
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H A D | hfx_types.F | 601 n_threads, natom, natom_a, natom_b, nkind, nseta, nsetb, pbc_shells, storage_id local 880 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_a) 885 ALLOCATE (actual_x_data%initial_p(i)%p_kind(nseta, nsetb, natom_a, natom_b)) 887 … actual_x_data%memory_parameter%size_p_screen + nseta*nsetb*natom_a*natom_b 897 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_a) 902 … ALLOCATE (actual_x_data%initial_p_forces(i)%p_kind(nseta, nsetb, natom_a, natom_b)) 904 … actual_x_data%memory_parameter%size_p_screen + nseta*nsetb*natom_a*natom_b
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_neighbor_lists.F | 184 natom_a, natom_local_a, natom_local_b, & local 217 natom_a = SIZE(atom2d(ikind)%list) 231 ALLOCATE (listsort(natom_a), listindex(natom_a)) 232 listsort(1:natom_a) = atom2d(ikind)%list(1:natom_a) 233 CALL sort(listsort, natom_a, listindex)
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H A D | hfx_types.F | 478 n_threads, natom_a, natom_b, nkind, nseta, nsetb, pbc_shells, storage_id local 746 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_a) 751 ALLOCATE (actual_x_data%initial_p(i)%p_kind(nseta, nsetb, natom_a, natom_b)) 753 … actual_x_data%memory_parameter%size_p_screen + nseta*nsetb*natom_a*natom_b 763 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom_a) 768 … ALLOCATE (actual_x_data%initial_p_forces(i)%p_kind(nseta, nsetb, natom_a, natom_b)) 770 … actual_x_data%memory_parameter%size_p_screen + nseta*nsetb*natom_a*natom_b
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