/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
H A D | int_1cg.F | 62 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,
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H A D | intd_1e3ov.F | 119 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 …]
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H A D | intd_mpolel.F | 213 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
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H A D | intp_1e1cpe.F | 52 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,
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H A D | intpd_1e1cpe.F | 57 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,
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H A D | intpd_mpolel.F | 134 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
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H A D | intpd_1eke.F | 63 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,
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H A D | intpd_1eov.F | 62 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,
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H A D | int_1estv.F | 200 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 …]
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H A D | int_projpole.F | 87 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,
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H A D | intso_1e.F | 54 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,
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H A D | intp_1eov.F | 54 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,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
H A D | int_1cg.F | 62 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,
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H A D | intd_1e3ov.F | 119 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 …]
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H A D | intd_mpolel.F | 213 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
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H A D | intp_1e1cpe.F | 52 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,
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H A D | intpd_1e1cpe.F | 57 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,
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H A D | intpd_mpolel.F | 134 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
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H A D | intpd_1eke.F | 63 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,
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H A D | intpd_1eov.F | 62 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,
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H A D | int_1estv.F | 200 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 …]
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H A D | int_projpole.F | 87 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,
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H A D | intso_1e.F | 54 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,
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/hondo/ |
H A D | hnd_stvintd.F | 7 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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/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, 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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