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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/
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 Dint_1epvpe.F62 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_icfpS
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
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_1er.F62 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent
101 j_cent = (sf_ibs_cn2ce(jsh,jbas))
114 & coords(1,j_cent,j_geom),dbl_mb(mb_exndcf(j_iexp,jbas)),
H A Dint_mpole.F102 integer Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_geom, j_icfpS
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
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_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 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 Dintp_mpole.F82 integer jbas, Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_geom
145 j_cent = (sf_ibs_cn2ce(jsh,jbas))
156 call intp_txyz(j_cent,j_geom,R,xyz_new)
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),
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/
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_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 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 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 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 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 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 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/hondo/
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/NWints/hondo/
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-data/nwchem-7.0.2-release/src/develop/
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 …]
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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/
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 …]
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 …]

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