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Searched refs:i_cent (Results 1 – 25 of 61) sorted by relevance

123

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dint_1cg.F62 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent local
87 i_cent = (sf_ibs_cn2ce(ish,ibas))
92 & coords(1,i_cent,i_geom),
95 & i_prim, i_gen, Li, i_cent,
96 & coords(1,i_cent,i_geom), DCexp, DCcoeff,
97 & 1, 1, 0, i_cent,
106 & coords(1,i_cent,i_geom),
110 & coords(1,i_cent,i_geom),DCexp,
H A Dintd_1e3ov.F119 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent local
161 i_cent = (sf_ibs_cn2ce(ish,ibas))
190 if ((i_cent.eq.j_cent).and.(j_cent.eq.k_cent)) then
208 & coords(1,i_cent,i_geom),
230 if ((i_cent.ne.j_cent).and.(i_cent.ne.k_cent).and.
232 idatom(1) = i_cent
245 else if (i_cent.eq.j_cent) then
249 idatom(1) = i_cent
262 else if (i_cent.eq.k_cent) then
265 idatom(1) = i_cent
[all …]
H A Dintd_mpolel.F213 integer ibas, Li, i_prim, i_gen, i_iexp, i_icfp, i_cent, i_geom
267 i_cent = (sf_ibs_cn2ce(ish,ibas))
305 if ((lval.eq.0).and.(i_cent.eq.j_cent)) then
312 & coords(1,i_cent,i_geom),
327 if (i_cent.eq.j_cent) then
328 idatom(1) = i_cent
334 idatom(1) = i_cent
H A Dintp_1e1cpe.F52 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent local
77 i_cent = (sf_ibs_cn2ce(ish,ibas))
81 call intp_txyz(i_cent,i_geom,Ri,xyz_new_i)
87 & i_prim, i_gen, Li, i_cent,
88 & xyz_new_i,DCexp,DCcoeff, 1, 1, 0, i_cent,
H A Dintpd_1e1cpe.F57 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent
82 i_cent = (sf_ibs_cn2ce(ish,ibas))
89 call intp_txyz(i_cent,i_geom,Ri,xyz_new_i)
94 & dbl_mb(mb_exndcf(i_icfp,ibas)), i_prim, i_gen, Li, i_cent,
95 & xyz_new_i,DCexp,DCcoeff, 1, 1, 0, i_cent,
H A Dintpd_mpolel.F134 integer ibas, Li, i_prim, i_gen, i_iexp, i_icfp, i_cent, i_geom local
189 i_cent = (sf_ibs_cn2ce(ish,ibas))
230 if ((lval.eq.0).and.(i_cent.eq.j_cent)) then
237 & coords(1,i_cent,i_geom),
252 if (i_cent.eq.j_cent) then
253 idatom(1) = i_cent
259 idatom(1) = i_cent
H A Dintpd_1eke.F63 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent
100 i_cent = (sf_ibs_cn2ce(ish,ibas))
113 if (i_cent.eq.j_cent) then
119 idatom(1) = i_cent
135 & coords(1,i_cent,i_geom),dbl_mb(mb_exndcf(i_iexp,ibas)),
136 & dbl_mb(mb_exndcf(i_icfp,ibas)), i_prim, i_gen, Li, i_cent,
H A Dintpd_1eov.F62 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent
99 i_cent = (sf_ibs_cn2ce(ish,ibas))
112 if (i_cent.eq.j_cent) then
118 idatom(1) = i_cent
134 & coords(1,i_cent,i_geom),dbl_mb(mb_exndcf(i_iexp,ibas)),
135 & dbl_mb(mb_exndcf(i_icfp,ibas)), i_prim, i_gen, Li, i_cent,
H A Dint_1estv.F200 i_cent = (sf_ibs_cn2ce(ish,ibas))
254 & coords(1,i_cent,i_geom),
281 & i_prim, i_gen, Li, i_cent,
890 i_cent = (sf_ibs_cn2ce(ish,ibas))
965 & coords(1,i_cent,i_geom),
992 & i_prim, i_gen, Li, i_cent,
1265 i_cent = (sf_ibs_cn2ce(ish,ibas))
1339 & coords(1,i_cent,i_geom),
1371 & i_prim, i_gen, Li, i_cent,
1665 i_cent = (sf_ibs_cn2ce(ish,ibas))
[all …]
H A Dint_projpole.F87 integer ibas, Li, i_prim, i_gen, i_iexp, i_icfp, i_cent, i_geom local
125 i_cent = (sf_ibs_cn2ce(ish,ibas))
149 & coords(1,i_cent,i_geom),dbl_mb(mb_exndcf(i_iexp,ibas)),
151 & i_prim, i_gen, Li, i_cent,
H A Dintso_1e.F54 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent local
90 i_cent = (sf_ibs_cn2ce(ish,ibas))
113 & coords(1,i_cent,i_geom),dbl_mb(mb_exndcf(i_iexp,ibas)),
115 & i_prim, i_gen, Li, i_cent,
H A Dintp_1eov.F54 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent local
91 i_cent = (sf_ibs_cn2ce(ish,ibas))
117 & coords(1,i_cent,i_geom),dbl_mb(mb_exndcf(i_iexp,ibas)),
119 & i_prim, i_gen, Li, i_cent,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
H A Dint_1cg.F62 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent local
87 i_cent = (sf_ibs_cn2ce(ish,ibas))
92 & coords(1,i_cent,i_geom),
95 & i_prim, i_gen, Li, i_cent,
96 & coords(1,i_cent,i_geom), DCexp, DCcoeff,
97 & 1, 1, 0, i_cent,
106 & coords(1,i_cent,i_geom),
110 & coords(1,i_cent,i_geom),DCexp,
H A Dintd_1e3ov.F119 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent
161 i_cent = (sf_ibs_cn2ce(ish,ibas))
190 if ((i_cent.eq.j_cent).and.(j_cent.eq.k_cent)) then
208 & coords(1,i_cent,i_geom),
230 if ((i_cent.ne.j_cent).and.(i_cent.ne.k_cent).and.
232 idatom(1) = i_cent
245 else if (i_cent.eq.j_cent) then
249 idatom(1) = i_cent
262 else if (i_cent.eq.k_cent) then
265 idatom(1) = i_cent
[all …]
H A Dintd_mpolel.F213 integer ibas, Li, i_prim, i_gen, i_iexp, i_icfp, i_cent, i_geom
267 i_cent = (sf_ibs_cn2ce(ish,ibas))
305 if ((lval.eq.0).and.(i_cent.eq.j_cent)) then
312 & coords(1,i_cent,i_geom),
327 if (i_cent.eq.j_cent) then
328 idatom(1) = i_cent
334 idatom(1) = i_cent
H A Dintp_1e1cpe.F52 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent local
77 i_cent = (sf_ibs_cn2ce(ish,ibas))
81 call intp_txyz(i_cent,i_geom,Ri,xyz_new_i)
87 & i_prim, i_gen, Li, i_cent,
88 & xyz_new_i,DCexp,DCcoeff, 1, 1, 0, i_cent,
H A Dintpd_1e1cpe.F57 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent local
82 i_cent = (sf_ibs_cn2ce(ish,ibas))
89 call intp_txyz(i_cent,i_geom,Ri,xyz_new_i)
94 & dbl_mb(mb_exndcf(i_icfp,ibas)), i_prim, i_gen, Li, i_cent,
95 & xyz_new_i,DCexp,DCcoeff, 1, 1, 0, i_cent,
H A Dintpd_mpolel.F134 integer ibas, Li, i_prim, i_gen, i_iexp, i_icfp, i_cent, i_geom
189 i_cent = (sf_ibs_cn2ce(ish,ibas))
230 if ((lval.eq.0).and.(i_cent.eq.j_cent)) then
237 & coords(1,i_cent,i_geom),
252 if (i_cent.eq.j_cent) then
253 idatom(1) = i_cent
259 idatom(1) = i_cent
H A Dintpd_1eke.F63 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent
100 i_cent = (sf_ibs_cn2ce(ish,ibas))
113 if (i_cent.eq.j_cent) then
119 idatom(1) = i_cent
135 & coords(1,i_cent,i_geom),dbl_mb(mb_exndcf(i_iexp,ibas)),
136 & dbl_mb(mb_exndcf(i_icfp,ibas)), i_prim, i_gen, Li, i_cent,
H A Dintpd_1eov.F62 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent
99 i_cent = (sf_ibs_cn2ce(ish,ibas))
112 if (i_cent.eq.j_cent) then
118 idatom(1) = i_cent
134 & coords(1,i_cent,i_geom),dbl_mb(mb_exndcf(i_iexp,ibas)),
135 & dbl_mb(mb_exndcf(i_icfp,ibas)), i_prim, i_gen, Li, i_cent,
H A Dint_1estv.F200 i_cent = (sf_ibs_cn2ce(ish,ibas))
254 & coords(1,i_cent,i_geom),
281 & i_prim, i_gen, Li, i_cent,
890 i_cent = (sf_ibs_cn2ce(ish,ibas))
965 & coords(1,i_cent,i_geom),
992 & i_prim, i_gen, Li, i_cent,
1265 i_cent = (sf_ibs_cn2ce(ish,ibas))
1339 & coords(1,i_cent,i_geom),
1371 & i_prim, i_gen, Li, i_cent,
1665 i_cent = (sf_ibs_cn2ce(ish,ibas))
[all …]
H A Dint_projpole.F87 integer ibas, Li, i_prim, i_gen, i_iexp, i_icfp, i_cent, i_geom
125 i_cent = (sf_ibs_cn2ce(ish,ibas))
149 & coords(1,i_cent,i_geom),dbl_mb(mb_exndcf(i_iexp,ibas)),
151 & i_prim, i_gen, Li, i_cent,
H A Dintso_1e.F54 integer Li, i_prim, i_gen, i_iexp, i_icfp, i_cent local
90 i_cent = (sf_ibs_cn2ce(ish,ibas))
113 & coords(1,i_cent,i_geom),dbl_mb(mb_exndcf(i_iexp,ibas)),
115 & i_prim, i_gen, Li, i_cent,
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/hondo/
H A Dhnd_stvintd.F7 1 i_cent,xyzj,expj,coefj, j_nprim, j_ngen, Lj, j_cent,
21 integer i_cent ! [input] lexical number of center i
73 2 scr,scr,scr,vder((i_cent-1)*3*nint+1),
75 4 nat,doT,doV,i_cent,j_cent,scr,lscr)
80 3 nat,doT,doV,i_cent,j_cent,scr,lscr)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/hondo/
H A Dhnd_stvintd.F7 1 i_cent,xyzj,expj,coefj, j_nprim, j_ngen, Lj, j_cent,
21 integer i_cent ! [input] lexical number of center i
73 2 scr,scr,scr,vder((i_cent-1)*3*nint+1),
75 4 nat,doT,doV,i_cent,j_cent,scr,lscr)
80 3 nat,doT,doV,i_cent,j_cent,scr,lscr)

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