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Searched refs:ijatom (Results 1 – 17 of 17) sorted by relevance

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/lr_tddft_grad/
H A Dtddft_grad_grad_1e.F43 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/lr_tddft_grad/
H A Dtddft_grad_grad_1e.F43 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/tce/gradients/
H A Dtce_grad1.F47 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/gradients/
H A Dgrad1.F49 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
/dports/science/nwchem-data/nwchem-7.0.2-release/src/tce/gradients/
H A Dtce_grad1.F47 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/gradients/
H A Dgrad1.F49 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/hessian/analytic/
H A Doned_calc.F27 integer task_size, ijatom, next, iat1, iat2
44 ijatom = -1
51 ijatom = ijatom + 1
52 if ( ijatom .eq. next ) then
H A Donedd_calc.F37 integer task_size, ijatom, next, iat1, iat2, attemp1
56 ijatom = -1
62 ijatom = ijatom + 1
63 if ( ijatom .eq. next ) then
/dports/science/nwchem-data/nwchem-7.0.2-release/src/hessian/analytic/
H A Doned_calc.F27 integer task_size, ijatom, next, iat1, iat2
44 ijatom = -1
51 ijatom = ijatom + 1
52 if ( ijatom .eq. next ) then
H A Donedd_calc.F37 integer task_size, ijatom, next, iat1, iat2, attemp1
56 ijatom = -1
62 ijatom = ijatom + 1
63 if ( ijatom .eq. next ) then
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwdft/so_dft/
H A Dgrad1_so.F43 integer ijatom, next, iat1, iat2, iat3, ish1, ish2,
69 ijatom = -1
74 ijatom = ijatom + 1
75 if ( ijatom .eq. next ) then
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/so_dft/
H A Dgrad1_so.F43 integer ijatom, next, iat1, iat2, iat3, ish1, ish2,
69 ijatom = -1
74 ijatom = ijatom + 1
75 if ( ijatom .eq. next ) then
/dports/science/nwchem-data/nwchem-7.0.2-release/src/solvation/
H A Dgrad_hnd_cos.F95 integer ijatom, next, iat1, iat2, iat3, ish1, ish2,
182 ijatom = -1
187 ijatom = ijatom + 1
188 if ( ijatom .eq. next ) then
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/solvation/
H A Dgrad_hnd_cos.F96 integer ijatom, next, iat1, iat2, iat3, ish1, ish2,
182 ijatom = -1
187 ijatom = ijatom + 1
188 if ( ijatom .eq. next ) then
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/ints_sp/
H A Dsinfo.F47 integer ijatom, klatom, ijshel, klshel local
80 ijatom = 1
201 oijat = ijatom.eq.ijato
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/ints_sp/
H A Dsinfo.F47 integer ijatom, klatom, ijshel, klshel
80 ijatom = 1
201 oijat = ijatom.eq.ijato
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dtask_list_methods.F865 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