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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
H A Dint_1er.F62 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent local
101 j_cent = (sf_ibs_cn2ce(jsh,jbas))
114 & coords(1,j_cent,j_geom),dbl_mb(mb_exndcf(j_iexp,jbas)),
H A Dintp_1eov.F55 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent local
100 j_cent = (sf_ibs_cn2ce(jsh,jbas))
112 call intp_txyz(j_cent,j_geom,R,xyz_new)
122 & j_prim, j_gen, Lj, j_cent,
H A Dintp_mpolel.F119 integer jbas, Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_geom
179 j_cent = (sf_ibs_cn2ce(jsh,jbas))
190 call intp_txyz(j_cent,j_geom,R,xyz_new)
H A Dexact_mem.F1181 integer i_cent, j_cent, k_cent, l_cent local
1245 j_cent = (sf_ibs_cn2ce(jbc,bra))
1291 & j_prim, j_gen, j_type, j_cent,
1337 & j_prim, j_gen, j_type, j_cent,
H A Dint_vstat1e.F65 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_icfpS local
114 j_cent = (sf_ibs_cn2ce(jsh,jbas))
132 & coords(1,j_cent,j_geom),dbl_mb(mb_exndcf(j_iexp,jbas)),
H A Dintd_1e3ov.F120 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent local
170 j_cent = (sf_ibs_cn2ce(jsh,jbas))
190 if ((i_cent.eq.j_cent).and.(j_cent.eq.k_cent)) then
212 & coords(1,j_cent,j_geom),
230 if ((i_cent.ne.j_cent).and.(i_cent.ne.k_cent).and.
233 idatom(2) = j_cent
245 else if (i_cent.eq.j_cent) then
266 idatom(2) = j_cent
278 else if (j_cent.eq.k_cent) then
282 idatom(2) = j_cent
[all …]
H A Dintd_1eso.F59 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent local
111 j_cent = (sf_ibs_cn2ce(jsh,jbas))
128 & coords(1,j_cent,j_geom),dbl_mb(mb_exndcf(j_iexp,jbas)),
130 & j_prim, j_gen, Lj, j_cent,
H A Dint_1e3ov.F61 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent local
121 j_cent = (sf_ibs_cn2ce(jsh,jbas))
147 & coords(1,j_cent,j_geom),
H A Dint_1epvpe.F62 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_icfpS local
108 j_cent = (sf_ibs_cn2ce(jsh,jbas))
140 & coords(1,j_cent,j_geom),dbl_mb(mb_exndcf(j_iexp,jbas)),
142 & j_prim, j_gen, Lj, j_cent,
H A Dint_1epxvpe.F63 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_icfpS local
109 j_cent = (sf_ibs_cn2ce(jsh,jbas))
125 & coords(1,j_cent,j_geom),dbl_mb(mb_exndcf(j_iexp,jbas)),
127 & j_prim, j_gen, Lj, j_cent,
H A Dint_1estv.F230 j_cent = (sf_ibs_cn2ce(jsh,jbas))
258 & coords(1,j_cent,j_geom),
284 & j_prim, j_gen, Lj, j_cent,
920 j_cent = (sf_ibs_cn2ce(jsh,jbas))
969 & coords(1,j_cent,j_geom),
995 & j_prim, j_gen, Lj, j_cent,
1295 j_cent = (sf_ibs_cn2ce(jsh,jbas))
1343 & coords(1,j_cent,j_geom),
1374 & j_prim, j_gen, Lj, j_cent,
1695 j_cent = (sf_ibs_cn2ce(jsh,jbas))
[all …]
H A Dint_mpole.F102 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_geom, j_icfpS local
222 j_cent = (sf_ibs_cn2ce(jsh,jbas))
284 & coords(1,j_cent,j_geom),dbl_mb(mb_exndcf(j_iexp,jbas)),
296 & coords(1,j_cent,j_geom),dbl_mb(mb_exndcf(j_iexp,jbas)),
H A Dint_mpolel.F170 integer jbas, Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_geom local
231 j_cent = (sf_ibs_cn2ce(jsh,jbas))
262 & coords(1,j_cent,j_geom),dbl_mb(mb_exndcf(j_iexp,jbas)),
H A Dintp_1epe.F57 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent local
98 j_cent = (sf_ibs_cn2ce(jsh,jbas))
111 call intp_txyz(j_cent,j_geom,Rj,xyz_new_j)
121 & j_prim, j_gen, Lj, j_cent,
H A Dintpd_1epe.F61 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent
102 j_cent = (sf_ibs_cn2ce(jsh,jbas))
115 call intp_txyz(j_cent,j_geom,Rj,xyz_new_j)
126 & j_cent,
H A Dintp_mpole.F82 integer jbas, Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_geom local
145 j_cent = (sf_ibs_cn2ce(jsh,jbas))
156 call intp_txyz(j_cent,j_geom,R,xyz_new)
H A Dintpd_1eke.F64 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent
109 j_cent = (sf_ibs_cn2ce(jsh,jbas))
113 if (i_cent.eq.j_cent) then
120 idatom(2) = j_cent
131 call intp_txyz(j_cent,j_geom,R,xyz_new)
138 & dbl_mb(mb_exndcf(j_icfp,jbas)), j_prim, j_gen, Lj, j_cent,
H A Dintpd_1eov.F63 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent
108 j_cent = (sf_ibs_cn2ce(jsh,jbas))
112 if (i_cent.eq.j_cent) then
119 idatom(2) = j_cent
130 call intp_txyz(j_cent,j_geom,R,xyz_new)
137 & dbl_mb(mb_exndcf(j_icfp,jbas)), j_prim, j_gen, Lj, j_cent,
H A Dintpd_mpolel.F135 integer jbas, Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_geom local
198 j_cent = (sf_ibs_cn2ce(jsh,jbas))
211 call intp_txyz(j_cent,j_geom,R,xyz_new)
230 if ((lval.eq.0).and.(i_cent.eq.j_cent)) then
252 if (i_cent.eq.j_cent) then
260 idatom(2) = j_cent
H A Dintso_1e.F55 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent local
99 j_cent = (sf_ibs_cn2ce(jsh,jbas))
116 & coords(1,j_cent,j_geom),dbl_mb(mb_exndcf(j_iexp,jbas)),
118 & j_prim, j_gen, Lj, j_cent,
H A Dintd_mpolel.F214 integer jbas, Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_geom
276 j_cent = (sf_ibs_cn2ce(jsh,jbas))
305 if ((lval.eq.0).and.(i_cent.eq.j_cent)) then
316 & coords(1,j_cent,j_geom),
327 if (i_cent.eq.j_cent) then
335 idatom(2) = j_cent
/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,
22 integer j_cent ! [input] lexical number of center j
74 3 vder((j_cent-1)*3*nint+1),scr,scr,scr,nder,nint,zan,
75 4 nat,doT,doV,i_cent,j_cent,scr,lscr)
80 3 nat,doT,doV,i_cent,j_cent,scr,lscr)
H A Dhnd_stvintdd.F7 1 i_cent,xyzj,expj,coefj, j_nprim, j_ngen, Lj, j_cent,
22 integer j_cent ! [input] lexical number of center j
111 5 zan,nat,doT,doV,i_cent,j_cent,scr,lscr)
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/
H A Draktest.F1256 & coords(1,j_cent,j_geom),
1268 & coords(1,j_cent,j_geom),
1279 & coords(1,j_cent,j_geom),
1288 & coords(1,j_cent,j_geom),
3502 if (i_cent.eq.j_cent.and.j_cent.eq.k_cent) goto 00100
3610 cp(1,j_cent) = cp(1,j_cent)+delta
3621 cm(1,j_cent) = cm(1,j_cent)-delta
3643 cp(2,j_cent) = cp(2,j_cent)+delta
3654 cm(2,j_cent) = cm(2,j_cent)-delta
3677 cp(3,j_cent) = cp(3,j_cent)+delta
[all …]
H A Dkgdtest.F152 j_cent = (sf_ibs_cn2ce(jsh,basis_id))
162 & coords(1,j_cent,j_geom),
179 & coords(1,j_cent,j_geom),
196 & coords(1,j_cent,j_geom),
213 & coords(1,j_cent,j_geom),
330 j_cent = (sf_ibs_cn2ce(jsh,basis_id))
381 & coords(1,j_cent,j_geom),
579 j_cent = (sf_ibs_cn2ce(jsh,basis_id))
593 & coords(1,j_cent,j_geom),
942 j_cent = (sf_ibs_cn2ce(jsh,basis_id))
[all …]

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