/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | manybody_eam.F | 58 INTEGER :: atom_a, atom_b, handle, i, i_a, i_b, & local 174 SUBROUTINE get_rho_eam(eam_a, eam_b, rab2, atom_a, atom_b, rho, fac) argument 177 INTEGER, INTENT(IN) :: atom_a, atom_b local 223 SUBROUTINE get_force_eam(rab2, eam_a, eam_b, eam_data, atom_a, atom_b, f_eam) argument 227 INTEGER, INTENT(IN) :: atom_a, atom_b local
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H A D | fist_neighbor_list_types.F | 228 SUBROUTINE fist_neighbor_add(neighbor_kind_pair, atom_a, atom_b, & argument 232 INTEGER, INTENT(IN) :: atom_a, atom_b local
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H A D | lri_ks_methods.F | 73 INTEGER :: atom_a, atom_b, col, handle, i, iac, iatom, ic, ikind, ilist, jatom, jkind, & local 297 … INTEGER :: atom_a, handle, i1, i2, iatom, ikind, n, & local
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H A D | qmmm_image_charge.F | 355 … INTEGER :: atom_a, atom_b, atom_ref, handle, iatom, & local 475 INTEGER :: atom_a, handle, iatom, j, natom, npme local 802 INTEGER :: atom_a, handle, iatom, natom local 1152 INTEGER :: atom_a, iatom, natom, output_unit local 1206 INTEGER :: atom_a, iatom, natom, output_unit local
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H A D | qs_integrate_potential_single.F | 106 INTEGER :: atom_a, handle, iatom, ikind, j, lppl, & local 295 … INTEGER :: atom_a, handle, iatom, iexp_nlcc, ikind, & local 498 … INTEGER :: atom_a, handle, iatom, ikind, j, natom, & local 668 INTEGER :: atom_a, dir, group_size, handle, i, iatom, igrid_level, ikind, ipgf, iset, m1, & local 908 INTEGER :: atom_a, dir, group_size, handle, i, iatom, igrid_level, ikind, ipgf, iset, jpgf, & local
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H A D | se_core_core.F | 85 INTEGER :: atom_a, atom_b, handle, iab, iatom, & local
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H A D | fist_neighbor_lists.F | 120 … INTEGER :: atom_a, handle, iatom_local, ikind, iw, & local 294 INTEGER :: a_i, a_j, a_k, atom_a, atom_b, b_i, b_j, b_k, b_pi, b_pj, b_pk, bg_i, bg_j, bg_k, & local 654 INTEGER :: atom_a, atom_b, iab, ilist, mype, & local
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H A D | se_fock_matrix_exchange.F | 86 INTEGER :: atom_a, atom_b, handle, iatom, icol, & local
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H A D | efield_tb_methods.F | 131 INTEGER :: atom_a, atom_b, blk, handle, ia, icol, & local 282 … INTEGER :: atom_a, atom_b, blk, handle, ia, iatom, & local 535 INTEGER :: atom_a, atom_b, blk, handle, i, ia, & local
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H A D | qs_dftb_dispersion.F | 111 INTEGER :: atom_a, atom_b, handle, iatom, ikind, & local
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H A D | manybody_potential.F | 88 INTEGER :: atom_a, atom_b, handle, i, iend, ifirst, igrp, ikind, ilast, ilist, indexa, & local 361 INTEGER :: atom_a, atom_b, handle, i, i_a, i_b, iend, ifirst, igrp, ikind, ilast, ilist, & local
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | manybody_eam.F | 58 INTEGER :: atom_a, atom_b, handle, i, i_a, i_b, & local 174 SUBROUTINE get_rho_eam(eam_a, eam_b, rab2, atom_a, atom_b, rho, fac) argument 177 INTEGER, INTENT(IN) :: atom_a, atom_b local 223 SUBROUTINE get_force_eam(rab2, eam_a, eam_b, eam_data, atom_a, atom_b, f_eam) argument 227 INTEGER, INTENT(IN) :: atom_a, atom_b local
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H A D | fist_neighbor_list_types.F | 228 SUBROUTINE fist_neighbor_add(neighbor_kind_pair, atom_a, atom_b, & argument 232 INTEGER, INTENT(IN) :: atom_a, atom_b local
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H A D | lri_ks_methods.F | 73 INTEGER :: atom_a, atom_b, col, handle, i, iac, iatom, ic, ikind, ilist, jatom, jkind, & local 297 … INTEGER :: atom_a, handle, i1, i2, iatom, ikind, n, & local
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H A D | qs_integrate_potential_single.F | 105 INTEGER :: atom_a, handle, iatom, ikind, j, lppl, & local 288 … INTEGER :: atom_a, handle, iatom, iexp_nlcc, ikind, & local 485 … INTEGER :: atom_a, handle, iatom, ikind, j, natom, & local 658 INTEGER :: atom_a, dir, group_size, handle, i, iatom, igrid_level, ikind, ipgf, iset, m1, & local 901 INTEGER :: atom_a, dir, group_size, handle, i, iatom, igrid_level, ikind, ipgf, iset, jpgf, & local
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H A D | qmmm_image_charge.F | 355 … INTEGER :: atom_a, atom_b, atom_ref, handle, iatom, & local 470 INTEGER :: atom_a, handle, iatom, j, natom, npme local 791 INTEGER :: atom_a, handle, iatom, natom local 1141 INTEGER :: atom_a, iatom, natom, output_unit local 1195 INTEGER :: atom_a, iatom, natom, output_unit local
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H A D | se_core_core.F | 85 INTEGER :: atom_a, atom_b, handle, iab, iatom, & local
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H A D | fist_neighbor_lists.F | 120 … INTEGER :: atom_a, handle, iatom_local, ikind, iw, & local 294 INTEGER :: a_i, a_j, a_k, atom_a, atom_b, b_i, b_j, b_k, b_pi, b_pj, b_pk, bg_i, bg_j, bg_k, & local 654 INTEGER :: atom_a, atom_b, iab, ilist, mype, & local
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H A D | se_fock_matrix_exchange.F | 86 INTEGER :: atom_a, atom_b, handle, iatom, icol, & local
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H A D | efield_tb_methods.F | 131 INTEGER :: atom_a, atom_b, blk, handle, ia, icol, & local 282 … INTEGER :: atom_a, atom_b, blk, handle, ia, iatom, & local 534 INTEGER :: atom_a, atom_b, blk, handle, i, ia, & local
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H A D | qs_dftb_dispersion.F | 111 INTEGER :: atom_a, atom_b, handle, iatom, ikind, & local
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H A D | manybody_potential.F | 88 INTEGER :: atom_a, atom_b, handle, i, iend, ifirst, igrp, ikind, ilast, ilist, indexa, & local 361 INTEGER :: atom_a, atom_b, handle, i, i_a, i_b, iend, ifirst, igrp, ikind, ilast, ilist, & local
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/propka30/Source/ |
H A D | bonds.py | 388 def squared_distance(self, atom_a, atom_b): argument
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/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/grids/ |
H A D | radial_euler_maclaurin_rule.cc | 116 const QMAtom& atom_a = atoms[i]; in RefineElementRangeMap() local
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/dports/www/firefox-legacy/firefox-52.8.0esr/layout/tables/ |
H A D | nsTableFrame.cpp | 116 BCPropertyData() : mBStartBorderWidth(0), mIEndBorderWidth(0),
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