| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/qmcmm/ |
| H A D | herqmnp.F90 | 726 subroutine get_gg_afact(facta, factb, iatm, jatm, rad) argument
746 integer, intent(in) :: jatm local
825 subroutine get_gg_cfact(fact, iatm, jatm, rad) argument
843 integer, intent(in) :: jatm local
907 subroutine get_gg_mfact(fact, iatm, jatm, distance_i_j) argument
914 integer, intent(in) :: jatm ! j-th atom in np region local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-9-10-08/ |
| H A D | ewald_excl.f | 17 integer jbeg,jend,iatm,jatm local
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| H A D | ewald_real.f | 16 integer iii,i,j,k,iatm,jatm local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-original/ |
| H A D | ewald_excl.f | 13 integer jbeg,jend,iatm,jatm local
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| H A D | ewald_real.f | 12 integer iii,i,j,k,iatm,jatm local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-serial/ |
| H A D | ewald_real.f | 16 integer iii,i,j,k,iatm,jatm local
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| H A D | ewald_excl.f | 17 integer jbeg,jend,iatm,jatm local
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/smd/graveyard/smd-subgroups/ |
| H A D | ewald_excl.f | 17 integer jbeg,jend,iatm,jatm local
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| H A D | ewald_real.f | 16 integer iii,i,j,k,iatm,jatm local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-subgroups/ |
| H A D | ewald_excl.f | 17 integer jbeg,jend,iatm,jatm local
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| H A D | ewald_real.f | 16 integer iii,i,j,k,iatm,jatm local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-original/ |
| H A D | ewald_excl.f | 13 integer jbeg,jend,iatm,jatm local
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| H A D | ewald_real.f | 12 integer iii,i,j,k,iatm,jatm local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-serial/ |
| H A D | ewald_real.f | 16 integer iii,i,j,k,iatm,jatm local
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| H A D | ewald_excl.f | 17 integer jbeg,jend,iatm,jatm local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/smd/graveyard/smd-9-10-08/ |
| H A D | ewald_real.f | 16 integer iii,i,j,k,iatm,jatm local
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| H A D | ewald_excl.f | 17 integer jbeg,jend,iatm,jatm local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/drdy/ |
| H A D | rgeom.F | 21 Integer ibegin,iend,ierr,isect,jatm,nratm,j local
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| /dports/graphics/raster3d/Raster3D_3.0-7/ |
| H A D | rings3d.f | 43 integer natm, iatm, jatm variable
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/ |
| H A D | rhf.py | 504 def get_hcore(iatm, jatm): argument
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| /dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/ |
| H A D | Frame.cpp | 617 long iatm, jatm, maxbonds; in SetBonds() local
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
| H A D | thermostat_mapping.F | 835 imol_local, j, jatm, katom, last_atom, natom, nc, nfixd, nkind, nmol_per_kind, nmolecule, & local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
| H A D | thermostat_mapping.F | 835 imol_local, j, jatm, katom, last_atom, natom, nc, nfixd, nkind, nmol_per_kind, nmolecule, & local
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