/dports/science/qmcpack/qmcpack-3.11.0/src/Particle/ |
H A D | SoaDistanceTableAB.h | 113 for (int jat = 0; jat < N_targets; ++jat) in get_neighbors() local 133 for (int jat = 0; jat < N_sources; ++jat) in get_first_neighbor() local 147 for (int jat = 0; jat < N_sources; ++jat) in get_first_neighbor() local 165 for (int jat = 0; jat < N_targets; ++jat) in get_neighbors() local
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H A D | SoaDistanceTableAA.h | 125 for (int jat = 0; jat < N_targets; ++jat) in get_first_neighbor() local 136 for (int jat = 0; jat < N_targets; ++jat) in get_first_neighbor() local
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H A D | SoaDistanceTableABOMPTarget.h | 380 for (int jat = 0; jat < N_targets; ++jat) in get_neighbors() local 400 for (int jat = 0; jat < N_sources; ++jat) in get_first_neighbor() local 414 for (int jat = 0; jat < N_sources; ++jat) in get_first_neighbor() local 432 for (int jat = 0; jat < N_targets; ++jat) in get_neighbors() local
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/ |
H A D | AGPDeterminant.cpp | 122 for (int d = 0, jat = Nup; d < Ndown; d++, jat++) in evaluateLogAndStore() local 138 for (int d = 0, jat = Nup; d < Ndown; d++, jat++) in evaluateLogAndStore() local 157 for (int jat = Nup, d = 0; jat < NumPtcls; jat++, d++) in evaluateLogAndStore() local 257 for (int d = 0, jat = Nup; d < Ndown; d++, jat++) in ratio() local 282 for (int d = 0, jat = Nup; d < Ndown; d++, jat++) in ratioUp() local 302 for (int d = 0, jat = Nup; d < Ndown; d++, jat++) in ratioUp() local 312 for (int jat = Nup, d = 0; jat < NumPtcls; jat++, d++) in ratioUp() local
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/symmetry/ |
H A D | sym_g_sym.F | 224 subroutine sym_copy_h_block(iat,jat,nat,h,hold) argument 226 integer iat, jat, nat local 239 subroutine sym_add_h_block(iat,jat,nat,h,hnew) argument 241 integer iat, jat, nat local
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H A D | sym_sh_pair.F | 144 integer iat, jat ! Atom indices [input] local 204 integer iat, jat, kat, lat ! Atom indices [input] local
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/dports/science/qmcpack/qmcpack-3.11.0/src/Particle/tests/ |
H A D | test_distance_table.cpp | 109 for (int jat = 0; jat < dtable.targets(); jat++, idx++) variable 213 for (int jat = 0; jat < dtable.targets(); jat++, idx++) variable 308 for (int jat = cur_jat + 1; jat < dtable.targets(); jat++, idx++) variable 445 for (int jat = 0; jat < num_tar; jat++, idx++) variable 470 for (int jat = 0; jat < num_tar; jat++, idx++) variable
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/symmetry/ |
H A D | sym_sh_pair.F | 144 integer iat, jat ! Atom indices [input] local 204 integer iat, jat, kat, lat ! Atom indices [input] local
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H A D | sym_g_sym.F | 18 integer iat, jat, k, op local 87 integer iat, jat, op, iatnew, jatnew local 224 subroutine sym_copy_h_block(iat,jat,nat,h,hold) argument 226 integer iat, jat, nat local 239 subroutine sym_add_h_block(iat,jat,nat,h,hnew) argument 241 integer iat, jat, nat local
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/dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/lib/ |
H A D | common.f90 | 61 subroutine limit(iat,jat,iadr,jadr) argument 62 integer, intent(inout) :: iat,jat local
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/dports/science/octopus/octopus-10.5/external_libs/dftd3/ |
H A D | common.f90 | 61 subroutine limit(iat,jat,iadr,jadr) argument 62 integer iat,jat,iadr,jadr,i local
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/dports/science/quantum-espresso/q-e-qe-6.7.0/dft-d3/ |
H A D | common.f90 | 60 subroutine limit(iat,jat,iadr,jadr) argument 61 integer iat,jat,iadr,jadr,i local
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/ |
H A D | nwxc_vdw_util.F | 117 subroutine nwxc_c6_grad(grad,iat,jat,kat,x,z,n,cnij,cnijk) argument 819 subroutine nwxc_vdwlimit(iat,jat,iadr,jadr) argument
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/ |
H A D | nwxc_vdw_util.F | 117 subroutine nwxc_c6_grad(grad,iat,jat,kat,x,z,n,cnij,cnijk) argument 819 subroutine nwxc_vdwlimit(iat,jat,iadr,jadr) argument
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Jastrow/ |
H A D | J2OrbitalSoA.h | 336 for (int jat = 0; jat < N; ++jat) in accumulateG() local 563 for (int jat = 0; jat < N; jat++) in acceptMove() local 582 for (int jat = 0; jat < N; jat++) in acceptMove() local 615 for (int jat = 0; jat < iat; ++jat) in recompute() local 622 for (int jat = 0; jat < iat; ++jat) in recompute() local 630 for (int jat = 0; jat < iat; jat++) in recompute() local 640 for (int jat = 0; jat < iat; jat++) in recompute() local
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/dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/ |
H A D | ForceBase.cpp | 102 for (int jat = iat; jat < OHMMS_DIM; jat++) in setObservablesStress() local 129 for (int jat = iat; jat < OHMMS_DIM; jat++) in setParticleSetStress() local 160 for (int jat = 0; jat < d_ab.targets(); jat++) in evaluate() local
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
H A D | fock_upd_blk.F | 43 subroutine upd_atom_block(g_array, basis, iat, jat, buf) argument
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H A D | fock_get_blk.F | 61 subroutine get_atom_block(g_array, basis, iat, jat, buf, argument
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
H A D | fock_upd_blk.F | 43 subroutine upd_atom_block(g_array, basis, iat, jat, buf) argument
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H A D | fock_get_blk.F | 61 subroutine get_atom_block(g_array, basis, iat, jat, buf, argument
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/ |
H A D | xc_vdw_util.F | 110 subroutine c6_grad(grad,iat,jat,kat,x,z,n,cnij,cnijk) argument 115 integer jat !< [Input] Atom \f$B\f$ local 1004 subroutine xc_vdwlimit(iat,jat,iadr,jadr) argument 1006 integer iat,jat,iadr,jadr local
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H A D | xc_tabcd.F | 663 subroutine upd_atombl_nb(g_array, basis, iat, jat, buf, argument
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/ |
H A D | xc_vdw_util.F | 110 subroutine c6_grad(grad,iat,jat,kat,x,z,n,cnij,cnijk) argument 115 integer jat !< [Input] Atom \f$B\f$ local 978 subroutine xc_vdwlimit(iat,jat,iadr,jadr) argument 980 integer iat,jat,iadr,jadr local
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H A D | xc_tabcd.F | 650 subroutine upd_atombl_nb(g_array, basis, iat, jat, buf, argument
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | intd_2e4c.F | 469 subroutine intd_logic_atom(idat,iat,jat,kat,lat) argument 471 integer iat,jat,kat,lat local
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