| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | semi_empirical_int_ana.F | 37 USE semi_empirical_int_utils, ONLY: d_ijkl_d,&
1189 dcore(5, 2) = d_ijkl_d(sepi, sepj, ij, kl, 0, 0, 2, 0, 1, rij, CPPint_args)*sepi%zeff
1192 dcore(6, 2) = d_ijkl_d(sepi, sepj, ij, kl, 0, 0, 2, 1, 1, rij, CPPint_args)*sepi%zeff
1195 dcore(7, 2) = d_ijkl_d(sepi, sepj, ij, kl, 0, 0, 2, 2, 1, rij, CPPint_args)*sepi%zeff
1198 dcore(8, 2) = d_ijkl_d(sepi, sepj, ij, kl, 0, 0, 2, 1, 1, rij, CPPint_args)*sepi%zeff
1201 dcore(9, 2) = d_ijkl_d(sepi, sepj, ij, kl, 0, 0, 2, 2, 1, rij, CPPint_args)*sepi%zeff
1209 dcore(5, 1) = d_ijkl_d(sepi, sepj, kl, ij, 2, 0, 0, 0, 2, rij, CPPint_args)*sepj%zeff
1212 dcore(6, 1) = d_ijkl_d(sepi, sepj, kl, ij, 2, 1, 0, 0, 2, rij, CPPint_args)*sepj%zeff
1215 dcore(7, 1) = d_ijkl_d(sepi, sepj, kl, ij, 2, 2, 0, 0, 2, rij, CPPint_args)*sepj%zeff
1218 dcore(8, 1) = d_ijkl_d(sepi, sepj, kl, ij, 2, 1, 0, 0, 2, rij, CPPint_args)*sepj%zeff
[all …]
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| H A D | semi_empirical_int_utils.F | 36 d_ijkl_sp, d_ijkl_d
1021 FUNCTION d_ijkl_d(sepi, sepj, ij, kl, li, lj, lk, ll, ic, r, se_int_control, & function
1072 END FUNCTION d_ijkl_d
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | semi_empirical_int_ana.F | 37 USE semi_empirical_int_utils, ONLY: d_ijkl_d,&
1189 dcore(5, 2) = d_ijkl_d(sepi, sepj, ij, kl, 0, 0, 2, 0, 1, rij, CPPint_args)*sepi%zeff
1192 dcore(6, 2) = d_ijkl_d(sepi, sepj, ij, kl, 0, 0, 2, 1, 1, rij, CPPint_args)*sepi%zeff
1195 dcore(7, 2) = d_ijkl_d(sepi, sepj, ij, kl, 0, 0, 2, 2, 1, rij, CPPint_args)*sepi%zeff
1198 dcore(8, 2) = d_ijkl_d(sepi, sepj, ij, kl, 0, 0, 2, 1, 1, rij, CPPint_args)*sepi%zeff
1201 dcore(9, 2) = d_ijkl_d(sepi, sepj, ij, kl, 0, 0, 2, 2, 1, rij, CPPint_args)*sepi%zeff
1209 dcore(5, 1) = d_ijkl_d(sepi, sepj, kl, ij, 2, 0, 0, 0, 2, rij, CPPint_args)*sepj%zeff
1212 dcore(6, 1) = d_ijkl_d(sepi, sepj, kl, ij, 2, 1, 0, 0, 2, rij, CPPint_args)*sepj%zeff
1215 dcore(7, 1) = d_ijkl_d(sepi, sepj, kl, ij, 2, 2, 0, 0, 2, rij, CPPint_args)*sepj%zeff
1218 dcore(8, 1) = d_ijkl_d(sepi, sepj, kl, ij, 2, 1, 0, 0, 2, rij, CPPint_args)*sepj%zeff
[all …]
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| H A D | semi_empirical_int_utils.F | 36 d_ijkl_sp, d_ijkl_d
1021 FUNCTION d_ijkl_d(sepi, sepj, ij, kl, li, lj, lk, ll, ic, r, se_int_control, & function
1072 END FUNCTION d_ijkl_d
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