src/develop/raktest.F

1190       integer lj, j_prim, j_gen, j_iexp, j_icfp, j_cent, j_geom
1249           j_cent  = (sf_ibs_cn2ce(jsh,basis_id))
1256      &          coords(1,j_cent,j_geom),
1268      &          coords(1,j_cent,j_geom),
1279      &          coords(1,j_cent,j_geom),
1282      &          coords(1,j_cent,j_geom),0.0d00, 1.0d00, 1, 1, 0,
1288      &          coords(1,j_cent,j_geom),
1301      &          coords(1,j_cent,j_geom),0.0d00, 1.0d00, 1, 1, 0,
1302      &          coords(1,j_cent,j_geom),
3446       integer jsh, jlow, jhi, Lj, j_prim, j_gen, j_iexp, j_icfp, j_cent
3490           j_cent  = (sf_ibs_cn2ce(jsh,bs))
3502             if (i_cent.eq.j_cent.and.j_cent.eq.k_cent) goto 00100
3513      &          cp(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3524      &          cm(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3546      &          cp(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3557      &          cm(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3580      &          cp(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3591      &          cm(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3610             cp(1,j_cent) = cp(1,j_cent)+delta
3614      &          cp(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3621             cm(1,j_cent) = cm(1,j_cent)-delta
3625      &          cm(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3635                   fdp(ibf,jbf,kbf,1,j_cent) = bufp(count)
3636                   fdm(ibf,jbf,kbf,1,j_cent) = bufm(count)
3643             cp(2,j_cent) = cp(2,j_cent)+delta
3647      &          cp(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3654             cm(2,j_cent) = cm(2,j_cent)-delta
3658      &          cm(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3668                   fdp(ibf,jbf,kbf,2,j_cent) = bufp(count)
3669                   fdm(ibf,jbf,kbf,2,j_cent) = bufm(count)
3677             cp(3,j_cent) = cp(3,j_cent)+delta
3681      &          cp(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3688             cm(3,j_cent) = cm(3,j_cent)-delta
3692      &          cm(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3702                   fdp(ibf,jbf,kbf,3,j_cent) = bufp(count)
3703                   fdm(ibf,jbf,kbf,3,j_cent) = bufm(count)
3715      &          cp(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3726      &          cm(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3748      &          cp(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3759      &          cm(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3782      &          cp(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3793      &          cm(1,j_cent), dbl_mb(mb_exndcf(j_iexp,bs)),
3811      &          c(1,j_cent),dbl_mb(mb_exndcf(j_iexp,bs)),
3816             call raktest_3cd_2(i_cent,j_cent,k_cent,nint,dbuf,zcent)