/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/lr_tddft_grad/ |
H A D | tddft_grad_grad_1e.F | 43 integer ijatom, next, iat1, iat2, iat3, ish1, ish2, 74 ijatom = -1 79 ijatom = ijatom + 1 80 if ( ijatom .eq. next ) then 215 ijatom = -1 220 ijatom = ijatom + 1 221 if ( ijatom .eq. next ) then
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/lr_tddft_grad/ |
H A D | tddft_grad_grad_1e.F | 43 integer ijatom, next, iat1, iat2, iat3, ish1, ish2, 74 ijatom = -1 79 ijatom = ijatom + 1 80 if ( ijatom .eq. next ) then 215 ijatom = -1 220 ijatom = ijatom + 1 221 if ( ijatom .eq. next ) then
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/gradients/ |
H A D | tce_grad1.F | 47 integer ijatom, next, iat1, iat2, iat3, ish1, ish2, 122 ijatom = -1 127 ijatom = ijatom + 1 128 if ( ijatom .eq. next ) then 322 ijatom = -1 327 ijatom = ijatom + 1 328 if ( ijatom .eq. next ) then
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/gradients/ |
H A D | grad1.F | 49 integer ijatom, next, iat1, iat2, iat3, ish1, ish2, 113 ijatom = -1 118 ijatom = ijatom + 1 119 if ( ijatom .eq. next ) then 291 ijatom = -1 302 ijatom = ijatom + 1 303 if ( ijatom .eq. next ) then
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/gradients/ |
H A D | tce_grad1.F | 47 integer ijatom, next, iat1, iat2, iat3, ish1, ish2, 122 ijatom = -1 127 ijatom = ijatom + 1 128 if ( ijatom .eq. next ) then 322 ijatom = -1 327 ijatom = ijatom + 1 328 if ( ijatom .eq. next ) then
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/gradients/ |
H A D | grad1.F | 49 integer ijatom, next, iat1, iat2, iat3, ish1, ish2, 113 ijatom = -1 118 ijatom = ijatom + 1 119 if ( ijatom .eq. next ) then 291 ijatom = -1 302 ijatom = ijatom + 1 303 if ( ijatom .eq. next ) then
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/ |
H A D | oned_calc.F | 27 integer task_size, ijatom, next, iat1, iat2 44 ijatom = -1 51 ijatom = ijatom + 1 52 if ( ijatom .eq. next ) then
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H A D | onedd_calc.F | 37 integer task_size, ijatom, next, iat1, iat2, attemp1 56 ijatom = -1 62 ijatom = ijatom + 1 63 if ( ijatom .eq. next ) then
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/ |
H A D | oned_calc.F | 27 integer task_size, ijatom, next, iat1, iat2 44 ijatom = -1 51 ijatom = ijatom + 1 52 if ( ijatom .eq. next ) then
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H A D | onedd_calc.F | 37 integer task_size, ijatom, next, iat1, iat2, attemp1 56 ijatom = -1 62 ijatom = ijatom + 1 63 if ( ijatom .eq. next ) then
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/so_dft/ |
H A D | grad1_so.F | 43 integer ijatom, next, iat1, iat2, iat3, ish1, ish2, 69 ijatom = -1 74 ijatom = ijatom + 1 75 if ( ijatom .eq. next ) then
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/so_dft/ |
H A D | grad1_so.F | 43 integer ijatom, next, iat1, iat2, iat3, ish1, ish2, 69 ijatom = -1 74 ijatom = ijatom + 1 75 if ( ijatom .eq. next ) then
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/solvation/ |
H A D | grad_hnd_cos.F | 95 integer ijatom, next, iat1, iat2, iat3, ish1, ish2, 182 ijatom = -1 187 ijatom = ijatom + 1 188 if ( ijatom .eq. next ) then
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/solvation/ |
H A D | grad_hnd_cos.F | 96 integer ijatom, next, iat1, iat2, iat3, ish1, ish2, 182 ijatom = -1 187 ijatom = ijatom + 1 188 if ( ijatom .eq. next ) then
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/ints_sp/ |
H A D | sinfo.F | 47 integer ijatom, klatom, ijshel, klshel local 80 ijatom = 1 201 oijat = ijatom.eq.ijato
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ints_sp/ |
H A D | sinfo.F | 47 integer ijatom, klatom, ijshel, klshel 80 ijatom = 1 201 oijat = ijatom.eq.ijato
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | task_list_methods.F | 865 INTEGER(KIND=int_8) :: iatom8, ijatom, ijset, img, ipgf8, iset8, jatom8, jpgf8, jset8, & local 879 ijatom = tmp/nlev2 880 iatom8 = ijatom/natom8 + 1 881 jatom8 = MOD(ijatom, natom8) + 1
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