/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | int_1er.F | 62 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)),
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H A D | intp_1eov.F | 55 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,
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H A D | intp_mpolel.F | 119 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)
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H A D | exact_mem.F | 1181 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,
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H A D | int_vstat1e.F | 65 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)),
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H A D | intd_1e3ov.F | 120 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 …]
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H A D | intd_1eso.F | 59 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,
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H A D | int_1e3ov.F | 61 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),
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H A D | int_1epvpe.F | 62 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,
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H A D | int_1epxvpe.F | 63 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,
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H A D | int_1estv.F | 230 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 …]
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H A D | int_mpole.F | 102 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)),
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H A D | int_mpolel.F | 170 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)),
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H A D | intp_1epe.F | 57 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,
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H A D | intpd_1epe.F | 61 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,
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H A D | intp_mpole.F | 82 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)
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H A D | intpd_1eke.F | 64 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,
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H A D | intpd_1eov.F | 63 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,
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H A D | intpd_mpolel.F | 135 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
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H A D | intso_1e.F | 55 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,
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H A D | intd_mpolel.F | 214 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
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/hondo/ |
H A D | hnd_stvintd.F | 7 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)
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H A D | hnd_stvintdd.F | 7 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)
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/ |
H A D | raktest.F | 1256 & 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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H A D | kgdtest.F | 152 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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