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Searched defs:atom_a (Results 1 – 25 of 118) sorted by relevance

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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dmanybody_eam.F58 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
H A Dfist_neighbor_list_types.F228 SUBROUTINE fist_neighbor_add(neighbor_kind_pair, atom_a, atom_b, & argument
232 INTEGER, INTENT(IN) :: atom_a, atom_b local
H A Dlri_ks_methods.F73 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
H A Dqmmm_image_charge.F355 … 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
H A Dqs_integrate_potential_single.F106 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
H A Dse_core_core.F85 INTEGER :: atom_a, atom_b, handle, iab, iatom, & local
H A Dfist_neighbor_lists.F120 … 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
H A Dse_fock_matrix_exchange.F86 INTEGER :: atom_a, atom_b, handle, iatom, icol, & local
H A Defield_tb_methods.F131 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
H A Dqs_dftb_dispersion.F111 INTEGER :: atom_a, atom_b, handle, iatom, ikind, & local
H A Dmanybody_potential.F88 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
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dmanybody_eam.F58 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
H A Dfist_neighbor_list_types.F228 SUBROUTINE fist_neighbor_add(neighbor_kind_pair, atom_a, atom_b, & argument
232 INTEGER, INTENT(IN) :: atom_a, atom_b local
H A Dlri_ks_methods.F73 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
H A Dqs_integrate_potential_single.F105 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
H A Dqmmm_image_charge.F355 … 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
H A Dse_core_core.F85 INTEGER :: atom_a, atom_b, handle, iab, iatom, & local
H A Dfist_neighbor_lists.F120 … 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
H A Dse_fock_matrix_exchange.F86 INTEGER :: atom_a, atom_b, handle, iatom, icol, & local
H A Defield_tb_methods.F131 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
H A Dqs_dftb_dispersion.F111 INTEGER :: atom_a, atom_b, handle, iatom, ikind, & local
H A Dmanybody_potential.F88 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
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/propka30/Source/
H A Dbonds.py388 def squared_distance(self, atom_a, atom_b): argument
/dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/grids/
H A Dradial_euler_maclaurin_rule.cc116 const QMAtom& atom_a = atoms[i]; in RefineElementRangeMap() local
/dports/www/firefox-legacy/firefox-52.8.0esr/layout/tables/
H A DnsTableFrame.cpp116 BCPropertyData() : mBStartBorderWidth(0), mIEndBorderWidth(0),

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