/dports/science/xtb/xtb-6.4.1/src/disp/ |
H A D | dftd3.f | 71 real(wp) dc6iji,dc6ijj,x1 153 & iz(iat),iz(jat),iat,jat,c6,dc6iji,dc6ijj) 166 dc6ij(iat,jat)=dc6iji 211 dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji 480 real(wp) dc6iji,dc6ijj,x1 543 & iz(iat),iz(jat),iat,jat,c6,dc6iji,dc6ijj)
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/dports/science/octopus/octopus-10.5/external_libs/dftd3/ |
H A D | core.f90 | 966 real(wp) dc6iji,dc6ijj local 1097 & c6,dc6iji,dc6ijj) 1150 dc6ij(iat,jat)=dc6iji 1212 & c6,dc6iji,dc6ijj) 1223 dc6ij(iat,jat)=dc6iji 3413 & c6,dc6iji,dc6ijj) 3416 dc6ij(iat,iat)=dc6iji 3516 dc6ij(iat,jat)=dc6iji 3621 & c6,dc6iji,dc6ijj) 3623 dc6ij(iat,iat)=dc6iji [all …]
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/dports/science/dftbplus/dftbplus-19.1/external/dftd3/origin/lib/ |
H A D | core.f90 | 961 real(wp) dc6iji,dc6ijj local 1091 & c6,dc6iji,dc6ijj) 1140 dc6ij(iat,jat)=dc6iji 1195 & c6,dc6iji,dc6ijj) 1205 dc6ij(iat,jat)=dc6iji 3345 & c6,dc6iji,dc6ijj) 3348 dc6ij(iat,iat)=dc6iji 3440 dc6ij(iat,jat)=dc6iji 3537 & c6,dc6iji,dc6ijj) 3539 dc6ij(iat,iat)=dc6iji [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/dft-d3/ |
H A D | core.f90 | 970 real(wp) dc6iji,dc6ijj local 1101 & c6,dc6iji,dc6ijj) 1154 dc6ij(iat,jat)=dc6iji 1216 & c6,dc6iji,dc6ijj) 1227 dc6ij(iat,jat)=dc6iji 3428 & c6,dc6iji,dc6ijj) 3431 dc6ij(iat,iat)=dc6iji 3531 dc6ij(iat,jat)=dc6iji 3636 & c6,dc6iji,dc6ijj) 3638 dc6ij(iat,iat)=dc6iji [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_vdw3c.F | 1105 real*8 rr0ij,rr0jk,rr0ik,dc6iji,dc6ijj 1364 . c6,dc6iji,dc6ijj) 1367 dc6ij(iat,iat)=dc6iji 1466 . c6,dc6iji,dc6ijj) 1473 dc6ij(iat,jat)=dc6iji 1538 dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji 1585 . c6,dc6iji,dc6ijj) 1587 dc6ij(iat,iat)=dc6iji 1664 . c6,dc6iji,dc6ijj) 1672 dc6ij(iat,jat)=dc6iji [all …]
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H A D | nwpwxc_vdw3a.patch | 3943 - real*8 rr0ij,rr0jk,rr0ik,dc6iji,dc6ijj 4168 - . c6,dc6iji,dc6ijj) 4171 - dc6ij(iat,iat)=dc6iji 4267 - . c6,dc6iji,dc6ijj) 4274 - dc6ij(iat,jat)=dc6iji 4338 - dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji 4380 - . c6,dc6iji,dc6ijj) 4382 - dc6ij(iat,iat)=dc6iji 4458 - . c6,dc6iji,dc6ijj) 4466 - dc6ij(iat,jat)=dc6iji [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/ |
H A D | nwpwxc_vdw3c.F | 1105 real*8 rr0ij,rr0jk,rr0ik,dc6iji,dc6ijj 1364 . c6,dc6iji,dc6ijj) 1367 dc6ij(iat,iat)=dc6iji 1466 . c6,dc6iji,dc6ijj) 1473 dc6ij(iat,jat)=dc6iji 1538 dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji 1585 . c6,dc6iji,dc6ijj) 1587 dc6ij(iat,iat)=dc6iji 1664 . c6,dc6iji,dc6ijj) 1672 dc6ij(iat,jat)=dc6iji [all …]
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H A D | nwpwxc_vdw3a.F | 2149 real*8 dc6iji,dc6ijj 2294 . c6,dc6iji,dc6ijj) 2342 dc6ij(iat,jat)=dc6iji 2355 dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji 2407 . c6,dc6iji,dc6ijj) 2419 dc6ij(iat,jat)=dc6iji 2439 dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/DFT3-NEW/ |
H A D | nwpwxc_vdw3c.F | 1105 real*8 rr0ij,rr0jk,rr0ik,dc6iji,dc6ijj 1353 . c6,dc6iji,dc6ijj) 1356 dc6ij(iat,iat)=dc6iji 1455 . c6,dc6iji,dc6ijj) 1462 dc6ij(iat,jat)=dc6iji 1526 dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji 1571 . c6,dc6iji,dc6ijj) 1573 dc6ij(iat,iat)=dc6iji 1650 . c6,dc6iji,dc6ijj) 1658 dc6ij(iat,jat)=dc6iji [all …]
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H A D | nwpwxc_vdw3a.F | 2138 real*8 dc6iji,dc6ijj 2283 . c6,dc6iji,dc6ijj) 2331 dc6ij(iat,jat)=dc6iji 2344 dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji 2396 . c6,dc6iji,dc6ijj) 2408 dc6ij(iat,jat)=dc6iji 2428 dc6i(iat)=dc6i(iat)+dc6_rest*dc6iji
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