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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 Dcsgrad34qb.h86 int dograd_a, int natom_a);
H A Dcsgrad34qb.cc57 int dograd_a, int natom_a): in CSGrad34Qbtr() argument
78 natom = natom_a; in CSGrad34Qbtr()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_neighbor_lists.F183 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)
H A Dhfx_types.F601 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
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_neighbor_lists.F184 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)
H A Dhfx_types.F478 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