| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
| H A D | intd_1e3ov.F | 121 integer Lk, k_prim, k_gen, k_iexp, k_icfp, k_cent local
179 k_cent = (sf_ibs_cn2ce(ksh,kbas))
190 if ((i_cent.eq.j_cent).and.(j_cent.eq.k_cent)) then
216 & coords(1,k_cent,k_geom),
230 if ((i_cent.ne.j_cent).and.(i_cent.ne.k_cent).and.
231 & (j_cent.ne.k_cent)) then
234 idatom(3) = k_cent
250 idatom(2) = k_cent
262 else if (i_cent.eq.k_cent) then
278 else if (j_cent.eq.k_cent) then
[all …]
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| H A D | int_1e3ov.F | 62 integer Lk, k_prim, k_gen, k_iexp, k_icfp, k_cent local
130 k_cent = (sf_ibs_cn2ce(ksh,kbas))
151 & coords(1,k_cent,k_geom),
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| H A D | exact_mem.F | 1181 integer i_cent, j_cent, k_cent, l_cent local
1265 k_cent = (sf_ibs_cn2ce(kbc,ket))
1294 & k_prim, k_gen, k_type, k_cent,
1334 & k_prim, k_gen, k_type, k_cent,
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
| H A D | intd_1e3ov.F | 121 integer Lk, k_prim, k_gen, k_iexp, k_icfp, k_cent
179 k_cent = (sf_ibs_cn2ce(ksh,kbas))
190 if ((i_cent.eq.j_cent).and.(j_cent.eq.k_cent)) then
216 & coords(1,k_cent,k_geom),
230 if ((i_cent.ne.j_cent).and.(i_cent.ne.k_cent).and.
231 & (j_cent.ne.k_cent)) then
234 idatom(3) = k_cent
250 idatom(2) = k_cent
262 else if (i_cent.eq.k_cent) then
278 else if (j_cent.eq.k_cent) then
[all …]
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| H A D | int_1e3ov.F | 62 integer Lk, k_prim, k_gen, k_iexp, k_icfp, k_cent local
130 k_cent = (sf_ibs_cn2ce(ksh,kbas))
151 & coords(1,k_cent,k_geom),
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| H A D | exact_mem.F | 1181 integer i_cent, j_cent, k_cent, l_cent
1265 k_cent = (sf_ibs_cn2ce(kbc,ket))
1294 & k_prim, k_gen, k_type, k_cent,
1334 & k_prim, k_gen, k_type, k_cent,
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/develop/ |
| H A D | raktest.F | 3499 k_cent = (sf_ibs_cn2ce(ksh,bs))
3711 cp(1,k_cent) = cp(1,k_cent)+delta
3722 cm(1,k_cent) = cm(1,k_cent)-delta
3736 fdp(ibf,jbf,kbf,1,k_cent) = bufp(count)
3737 fdm(ibf,jbf,kbf,1,k_cent) = bufm(count)
3744 cp(2,k_cent) = cp(2,k_cent)+delta
3755 cm(2,k_cent) = cm(2,k_cent)-delta
3769 fdp(ibf,jbf,kbf,2,k_cent) = bufp(count)
3770 fdm(ibf,jbf,kbf,2,k_cent) = bufm(count)
3778 cp(3,k_cent) = cp(3,k_cent)+delta
[all …]
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| H A D | kgdtest.F | 271 integer lk, k_prim, k_gen, k_iexp, k_icfp, k_cent, k_geom local
342 k_cent = (sf_ibs_cn2ce(ish,basis_id))
364 write (LuOut,*) ksh,Lk,k_prim,k_gen,k_cent
384 & coords(1,k_cent,k_geom),
413 & coords(1,k_cent,k_geom),
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/develop/ |
| H A D | raktest.F | 3499 k_cent = (sf_ibs_cn2ce(ksh,bs))
3711 cp(1,k_cent) = cp(1,k_cent)+delta
3722 cm(1,k_cent) = cm(1,k_cent)-delta
3736 fdp(ibf,jbf,kbf,1,k_cent) = bufp(count)
3737 fdm(ibf,jbf,kbf,1,k_cent) = bufm(count)
3744 cp(2,k_cent) = cp(2,k_cent)+delta
3755 cm(2,k_cent) = cm(2,k_cent)-delta
3769 fdp(ibf,jbf,kbf,2,k_cent) = bufp(count)
3770 fdm(ibf,jbf,kbf,2,k_cent) = bufm(count)
3778 cp(3,k_cent) = cp(3,k_cent)+delta
[all …]
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| H A D | kgdtest.F | 271 integer lk, k_prim, k_gen, k_iexp, k_icfp, k_cent, k_geom
342 k_cent = (sf_ibs_cn2ce(ish,basis_id))
364 write (LuOut,*) ksh,Lk,k_prim,k_gen,k_cent
384 & coords(1,k_cent,k_geom),
413 & coords(1,k_cent,k_geom),
|