/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | manybody_siepmann.F | 196 … 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 …]
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H A D | manybody_tersoff.F | 55 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 …]
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H A D | fist_nonbond_env_types.F | 64 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 …]
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H A D | manybody_potential.F | 105 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 …]
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H A D | fist_neighbor_list_control.F | 108 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(:)
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H A D | manybody_eam.F | 72 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
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H A D | fist_nonbond_force.F | 124 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
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H A D | ewalds_multipole.F | 398 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
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | manybody_siepmann.F | 196 … 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 …]
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H A D | manybody_tersoff.F | 55 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 …]
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H A D | fist_nonbond_env_types.F | 64 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 …]
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H A D | manybody_potential.F | 105 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 …]
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H A D | fist_neighbor_list_control.F | 108 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(:)
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H A D | manybody_eam.F | 72 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
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H A D | fist_nonbond_force.F | 124 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
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H A D | ewalds_multipole.F | 395 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
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