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Searched refs:r_last_update_pbc (Results 1 – 16 of 16) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmanybody_siepmann.F196 … rji(:) = -1.0_dp*(r_last_update_pbc(jparticle)%r(:) - r_last_update_pbc(iparticle)%r(:) + cell_v)
201 rjk(:) = pbc(r_last_update_pbc(jparticle)%r(:), r_last_update_pbc(kparticle)%r(:), cell)
256 … rji(:) = -1.0_dp*(r_last_update_pbc(jparticle)%r(:) - r_last_update_pbc(iparticle)%r(:) + cell_v)
264 rjk(:) = pbc(r_last_update_pbc(jparticle)%r(:), r_last_update_pbc(kparticle)%r(:), cell)
354 … rji(:) = -1.0_dp*(r_last_update_pbc(jparticle)%r(:) - r_last_update_pbc(iparticle)%r(:) + cell_v)
361 rih(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(iatom)%r(:), cell)
399 rih1(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(index_h1)%r(:), cell)
400 rih2(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(index_h2)%r(:), cell)
466 rih(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(iatom)%r(:), cell)
489 rih1(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(index_h1)%r(:), cell)
[all …]
H A Dmanybody_tersoff.F55 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc local
66 b_ij = ter_b_ij(tersoff, r_last_update_pbc, atom_a, atom_b, nloc_size, &
265 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc local
303 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc local
350 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc local
369 rij(:) = r_last_update_pbc(jparticle)%r(:) - r_last_update_pbc(iparticle)%r(:) + cell_v
376 rik(:) = r_last_update_pbc(kparticle)%r(:) - r_last_update_pbc(iparticle)%r(:) + cell_v_2
438 rij(:) = r_last_update_pbc(jparticle)%r(:) - r_last_update_pbc(iparticle)%r(:) + cell_v
442 nparticle = SIZE(r_last_update_pbc)
447 rik(:) = r_last_update_pbc(kparticle)%r(:) - r_last_update_pbc(iparticle)%r(:) + cell_v_2
[all …]
H A Dfist_nonbond_env_types.F64 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update, r_last_update_pbc component
117 TYPE(pos_type), DIMENSION(:), OPTIONAL, POINTER :: r_last_update, r_last_update_pbc, & local
140 IF (PRESENT(r_last_update_pbc)) &
141 r_last_update_pbc => fist_nonbond_env%r_last_update_pbc
204 TYPE(pos_type), DIMENSION(:), OPTIONAL, POINTER :: r_last_update, r_last_update_pbc, & local
225 IF (PRESENT(r_last_update_pbc)) &
226 fist_nonbond_env%r_last_update_pbc => r_last_update_pbc
286 NULLIFY (fist_nonbond_env%r_last_update_pbc)
335 NULLIFY (fist_nonbond_env%r_last_update_pbc)
475 IF (ASSOCIATED(fist_nonbond_env%r_last_update_pbc)) THEN
[all …]
H A Dmanybody_potential.F105 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc local
114 CALL fist_nonbond_env_get(fist_nonbond_env, r_last_update_pbc=r_last_update_pbc, &
225 … rij(:) = r_last_update_pbc(atom_b)%r(:) - r_last_update_pbc(atom_a)%r(:) + cell_v
307 … rij(:) = r_last_update_pbc(atom_b)%r(:) - r_last_update_pbc(atom_a)%r(:) + cell_v
378 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc local
389 … natom_types=nkinds, eam_data=eam_data, r_last_update_pbc=r_last_update_pbc)
455 rab = r_last_update_pbc(atom_b)%r - r_last_update_pbc(atom_a)%r
548 … rtmp = r_last_update_pbc(atom_b)%r(:) - r_last_update_pbc(atom_a)%r(:) + cell_v
551 CALL tersoff_forces(tersoff, r_last_update_pbc, cell_v, &
625 … rtmp = r_last_update_pbc(atom_b)%r(:) - r_last_update_pbc(atom_a)%r(:) + cell_v
[all …]
H A Dfist_neighbor_list_control.F108 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update, r_last_update_pbc, & local
127 r_last_update_pbc=r_last_update_pbc, &
193 IF (.NOT. ASSOCIATED(r_last_update_pbc)) THEN
194 ALLOCATE (r_last_update_pbc(nparticle))
251 r_last_update_pbc=r_last_update_pbc, &
294 r_last_update_pbc(iparticle)%r = particle_set(iparticle)%r + rab
302 rcore_last_update_pbc(ishell)%r = r_last_update_pbc(iparticle)%r(:)
H A Dmanybody_eam.F72 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update, r_last_update_pbc local
78 r_last_update_pbc=r_last_update_pbc, eam_data=eam_data)
136 rab = r_last_update_pbc(atom_b)%r - r_last_update_pbc(atom_a)%r
H A Dfist_nonbond_force.F124 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update, r_last_update_pbc, & local
137 r_last_update_pbc=r_last_update_pbc, natom_types=nkind, &
323 rab_cc = r_last_update_pbc(atom_b)%r - rcore_last_update_pbc(shell_a)%r
326 rab_ss = r_last_update_pbc(atom_b)%r - rshell_last_update_pbc(shell_a)%r
334 rab_cc = rcore_last_update_pbc(shell_b)%r - r_last_update_pbc(atom_a)%r
337 rab_ss = rshell_last_update_pbc(shell_b)%r - r_last_update_pbc(atom_a)%r
351 rab_com = r_last_update_pbc(atom_b)%r - r_last_update_pbc(atom_a)%r
354 rab_cc = r_last_update_pbc(atom_b)%r - r_last_update_pbc(atom_a)%r
H A Dewalds_multipole.F398 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update, r_last_update_pbc local
401 NULLIFY (nonbonded, r_last_update, r_last_update_pbc)
412 r_last_update=r_last_update, r_last_update_pbc=r_last_update_pbc)
473 rab = r_last_update_pbc(atom_b)%r-r_last_update_pbc(atom_a)%r
1591 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update, r_last_update_pbc local
1595 r_last_update=r_last_update, r_last_update_pbc=r_last_update_pbc)
1617 rab = r_last_update_pbc(atom_b)%r-r_last_update_pbc(atom_a)%r
1650 rab0 = r_last_update_pbc(atom_b)%r-r_last_update_pbc(atom_a)%r
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmanybody_siepmann.F196 … rji(:) = -1.0_dp*(r_last_update_pbc(jparticle)%r(:) - r_last_update_pbc(iparticle)%r(:) + cell_v)
201 rjk(:) = pbc(r_last_update_pbc(jparticle)%r(:), r_last_update_pbc(kparticle)%r(:), cell)
256 … rji(:) = -1.0_dp*(r_last_update_pbc(jparticle)%r(:) - r_last_update_pbc(iparticle)%r(:) + cell_v)
264 rjk(:) = pbc(r_last_update_pbc(jparticle)%r(:), r_last_update_pbc(kparticle)%r(:), cell)
354 … rji(:) = -1.0_dp*(r_last_update_pbc(jparticle)%r(:) - r_last_update_pbc(iparticle)%r(:) + cell_v)
361 rih(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(iatom)%r(:), cell)
399 rih1(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(index_h1)%r(:), cell)
400 rih2(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(index_h2)%r(:), cell)
466 rih(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(iatom)%r(:), cell)
489 rih1(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(index_h1)%r(:), cell)
[all …]
H A Dmanybody_tersoff.F55 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc local
66 b_ij = ter_b_ij(tersoff, r_last_update_pbc, atom_a, atom_b, nloc_size, &
265 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc local
303 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc local
350 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc local
369 rij(:) = r_last_update_pbc(jparticle)%r(:) - r_last_update_pbc(iparticle)%r(:) + cell_v
376 rik(:) = r_last_update_pbc(kparticle)%r(:) - r_last_update_pbc(iparticle)%r(:) + cell_v_2
438 rij(:) = r_last_update_pbc(jparticle)%r(:) - r_last_update_pbc(iparticle)%r(:) + cell_v
442 nparticle = SIZE(r_last_update_pbc)
447 rik(:) = r_last_update_pbc(kparticle)%r(:) - r_last_update_pbc(iparticle)%r(:) + cell_v_2
[all …]
H A Dfist_nonbond_env_types.F64 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update, r_last_update_pbc component
117 TYPE(pos_type), DIMENSION(:), OPTIONAL, POINTER :: r_last_update, r_last_update_pbc, & local
140 IF (PRESENT(r_last_update_pbc)) &
141 r_last_update_pbc => fist_nonbond_env%r_last_update_pbc
204 TYPE(pos_type), DIMENSION(:), OPTIONAL, POINTER :: r_last_update, r_last_update_pbc, & local
225 IF (PRESENT(r_last_update_pbc)) &
226 fist_nonbond_env%r_last_update_pbc => r_last_update_pbc
286 NULLIFY (fist_nonbond_env%r_last_update_pbc)
335 NULLIFY (fist_nonbond_env%r_last_update_pbc)
475 IF (ASSOCIATED(fist_nonbond_env%r_last_update_pbc)) THEN
[all …]
H A Dmanybody_potential.F105 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc local
114 CALL fist_nonbond_env_get(fist_nonbond_env, r_last_update_pbc=r_last_update_pbc, &
225 … rij(:) = r_last_update_pbc(atom_b)%r(:) - r_last_update_pbc(atom_a)%r(:) + cell_v
307 … rij(:) = r_last_update_pbc(atom_b)%r(:) - r_last_update_pbc(atom_a)%r(:) + cell_v
378 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc local
389 … natom_types=nkinds, eam_data=eam_data, r_last_update_pbc=r_last_update_pbc)
455 rab = r_last_update_pbc(atom_b)%r - r_last_update_pbc(atom_a)%r
548 … rtmp = r_last_update_pbc(atom_b)%r(:) - r_last_update_pbc(atom_a)%r(:) + cell_v
551 CALL tersoff_forces(tersoff, r_last_update_pbc, cell_v, &
625 … rtmp = r_last_update_pbc(atom_b)%r(:) - r_last_update_pbc(atom_a)%r(:) + cell_v
[all …]
H A Dfist_neighbor_list_control.F108 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update, r_last_update_pbc, & local
127 r_last_update_pbc=r_last_update_pbc, &
193 IF (.NOT. ASSOCIATED(r_last_update_pbc)) THEN
194 ALLOCATE (r_last_update_pbc(nparticle))
251 r_last_update_pbc=r_last_update_pbc, &
294 r_last_update_pbc(iparticle)%r = particle_set(iparticle)%r + rab
302 rcore_last_update_pbc(ishell)%r = r_last_update_pbc(iparticle)%r(:)
H A Dmanybody_eam.F72 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update, r_last_update_pbc local
78 r_last_update_pbc=r_last_update_pbc, eam_data=eam_data)
136 rab = r_last_update_pbc(atom_b)%r - r_last_update_pbc(atom_a)%r
H A Dfist_nonbond_force.F124 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update, r_last_update_pbc, & local
137 r_last_update_pbc=r_last_update_pbc, natom_types=nkind, &
323 rab_cc = r_last_update_pbc(atom_b)%r - rcore_last_update_pbc(shell_a)%r
326 rab_ss = r_last_update_pbc(atom_b)%r - rshell_last_update_pbc(shell_a)%r
334 rab_cc = rcore_last_update_pbc(shell_b)%r - r_last_update_pbc(atom_a)%r
337 rab_ss = rshell_last_update_pbc(shell_b)%r - r_last_update_pbc(atom_a)%r
351 rab_com = r_last_update_pbc(atom_b)%r - r_last_update_pbc(atom_a)%r
354 rab_cc = r_last_update_pbc(atom_b)%r - r_last_update_pbc(atom_a)%r
H A Dewalds_multipole.F395 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update, r_last_update_pbc local
398 NULLIFY (nonbonded, r_last_update, r_last_update_pbc)
409 r_last_update=r_last_update, r_last_update_pbc=r_last_update_pbc)
470 rab = r_last_update_pbc(atom_b)%r - r_last_update_pbc(atom_a)%r
1587 TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update, r_last_update_pbc local
1591 r_last_update=r_last_update, r_last_update_pbc=r_last_update_pbc)
1613 rab = r_last_update_pbc(atom_b)%r - r_last_update_pbc(atom_a)%r
1646 rab0 = r_last_update_pbc(atom_b)%r - r_last_update_pbc(atom_a)%r