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Searched defs:jat (Results 1 – 25 of 137) sorted by relevance

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/dports/science/qmcpack/qmcpack-3.11.0/src/Particle/
H A DSoaDistanceTableAB.h113 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
H A DSoaDistanceTableAA.h125 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
H A DSoaDistanceTableABOMPTarget.h380 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
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/
H A DAGPDeterminant.cpp122 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/symmetry/
H A Dsym_g_sym.F224 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
H A Dsym_sh_pair.F144 integer iat, jat ! Atom indices [input] local
204 integer iat, jat, kat, lat ! Atom indices [input] local
/dports/science/qmcpack/qmcpack-3.11.0/src/Particle/tests/
H A Dtest_distance_table.cpp109 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/symmetry/
H A Dsym_sh_pair.F144 integer iat, jat ! Atom indices [input] local
204 integer iat, jat, kat, lat ! Atom indices [input] local
H A Dsym_g_sym.F18 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
/dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/lib/
H A Dcommon.f9061 subroutine limit(iat,jat,iadr,jadr) argument
62 integer, intent(inout) :: iat,jat local
/dports/science/octopus/octopus-10.5/external_libs/dftd3/
H A Dcommon.f9061 subroutine limit(iat,jat,iadr,jadr) argument
62 integer iat,jat,iadr,jadr,i local
/dports/science/quantum-espresso/q-e-qe-6.7.0/dft-d3/
H A Dcommon.f9060 subroutine limit(iat,jat,iadr,jadr) argument
61 integer iat,jat,iadr,jadr,i local
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/
H A Dnwxc_vdw_util.F117 subroutine nwxc_c6_grad(grad,iat,jat,kat,x,z,n,cnij,cnijk) argument
819 subroutine nwxc_vdwlimit(iat,jat,iadr,jadr) argument
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/
H A Dnwxc_vdw_util.F117 subroutine nwxc_c6_grad(grad,iat,jat,kat,x,z,n,cnij,cnijk) argument
819 subroutine nwxc_vdwlimit(iat,jat,iadr,jadr) argument
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/Jastrow/
H A DJ2OrbitalSoA.h336 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
/dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/
H A DForceBase.cpp102 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/
H A Dfock_upd_blk.F43 subroutine upd_atom_block(g_array, basis, iat, jat, buf) argument
H A Dfock_get_blk.F61 subroutine get_atom_block(g_array, basis, iat, jat, buf, argument
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/
H A Dfock_upd_blk.F43 subroutine upd_atom_block(g_array, basis, iat, jat, buf) argument
H A Dfock_get_blk.F61 subroutine get_atom_block(g_array, basis, iat, jat, buf, argument
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/xc/
H A Dxc_vdw_util.F110 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
H A Dxc_tabcd.F663 subroutine upd_atombl_nb(g_array, basis, iat, jat, buf, argument
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/
H A Dxc_vdw_util.F110 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
H A Dxc_tabcd.F650 subroutine upd_atombl_nb(g_array, basis, iat, jat, buf, argument
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dintd_2e4c.F469 subroutine intd_logic_atom(idat,iat,jat,kat,lat) argument
471 integer iat,jat,kat,lat local

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