c $Id$ * C> \ingroup nwint C> @{ C> C> \brief Compute the 1-electron GIAO overlap integrals C> perturbed by the magnetic field C> C> Compute the the 1-electron GIAO overlap integrals C> perturbed by the magnetic field. C> For a definition of the GIAO basis functions see the C> `int_giao_2e` routine (see also [1]). C> C> [1] M. Dupuis, C> "New integral transforms for molecular properties and application C> to a massively parallel GIAO-SCF implementation", C> Comp. Phys. Comm. 134, 150-166 (2001), DOI: C> C> 10.1016/S0010-4655(00)00195-8. C> c:tex-% this is part of the API Standard Integral routines. c:tex-\subsection{int\_giaos10} c:tex-This routine computes the 1-elec GIAO integrals of s perturbed by the magnetic field c:tex- c:tex-{\it Syntax:} c:tex-\begin{verbatim} subroutine int_giaos10(i_basis,ish,j_basis,jsh,lscr,scr,ls10,s10) c:tex-\end{verbatim} implicit none #include "nwc_const.fh" #include "errquit.fh" #include "basP.fh" #include "basdeclsP.fh" #include "geomP.fh" #include "geobasmapP.fh" #include "mafdecls.fh" #include "bas_exndcf_dec.fh" #include "bas_ibs_dec.fh" #include "int_nbf.fh" #include "stdio.fh" #include "apiP.fh" #include "util.fh" c::external subroutines used c... errquit c::functions logical cando_hnd_1e_prp logical int_chk_init logical int_chk_sh external int_chk_init external int_chk_sh external cando_hnd_1e_prp c::passed c:tex-\begin{verbatim} integer i_basis !< [Input] basis set handle for ish integer ish !< [Input] i shell/contraction integer j_basis !< [Input] basis set handle for jsh integer jsh !< [Input] j shell/contraction integer lscr !< [Input] length of scratch array double precision scr(lscr) !< [Scratch] scratch array integer ls10 !< [Input] length of s10 buffer double precision s10(ls10) !< [Output] s10 integrals c:tex-\end{verbatim} c::local integer igeom, jgeom, ibas, jbas, ucont integer itype, inp, igen, iexp, icent, icf, iatom integer jtype, jnp, jgen, jexp, jcent, jcf, jatom c logical any_spherical, trani, tranj, shells_ok integer i_nbf_x, j_nbf_x integer i_nbf_s, j_nbf_s integer ipts, ncartint ,i,j c #include "bas_exndcf_sfn.fh" #include "bas_ibs_sfn.fh" c c check initialization and shells c if (.not.int_chk_init('int_giaos10')) & call errquit('int_giaos10: int_init was not called' ,0, & INT_ERR) c shells_ok = int_chk_sh(i_basis,ish) shells_ok = shells_ok .and. int_chk_sh(j_basis,jsh) if (.not.shells_ok) & call errquit('int_giaos10: invalid contraction/shell',0, & INT_ERR) c c check if gencont c call int_nogencont_check(i_basis,'int_giaos10:i_basis') call int_nogencont_check(j_basis,'int_giaos10:j_basis') c ibas = i_basis + basis_handle_offset jbas = j_basis + basis_handle_offset c ucont = (sf_ibs_cn2ucn(ish,ibas)) itype = infbs_cont(CONT_TYPE ,ucont,ibas) inp = infbs_cont(CONT_NPRIM,ucont,ibas) igen = infbs_cont(CONT_NGEN ,ucont,ibas) iexp = infbs_cont(CONT_IEXP ,ucont,ibas) icf = infbs_cont(CONT_ICFP ,ucont,ibas) iatom = (sf_ibs_cn2ce(ish,ibas)) igeom = ibs_geom(ibas) c ucont = (sf_ibs_cn2ucn(jsh,jbas)) jtype = infbs_cont(CONT_TYPE ,ucont,jbas) jnp = infbs_cont(CONT_NPRIM,ucont,jbas) jgen = infbs_cont(CONT_NGEN ,ucont,jbas) jexp = infbs_cont(CONT_IEXP ,ucont,jbas) jcf = infbs_cont(CONT_ICFP ,ucont,jbas) jatom = (sf_ibs_cn2ce(jsh,jbas)) jgeom = ibs_geom(jbas) c if (igeom.ne.jgeom) then write(luout,*)'int_giaos10: two different geometries for', & ' properties?' call errquit('int_giaos10: geom error ',911, GEOM_ERR) endif c c Determine # of cartesian integrals in block c ncartint = int_nbf_x(itype)*int_nbf_x(jtype) c call hnd_giaos10( & coords(1,iatom,igeom), & dbl_mb(mb_exndcf(iexp,ibas)), & dbl_mb(mb_exndcf(icf,ibas)), & inp,igen,itype, c & coords(1,jatom,jgeom), & dbl_mb(mb_exndcf(jexp,jbas)), & dbl_mb(mb_exndcf(jcf,jbas)), & jnp,jgen,jtype, c & ncartint,s10,scr,lscr) c c h01 now has three blocks, one for each component x, y, z c any_spherical = bas_spherical(ibas).or.bas_spherical(jbas) if (.not.any_spherical) return c i_nbf_x = int_nbf_x(itype) j_nbf_x = int_nbf_x(jtype) c c... assume we need to transform both i and j integrals c trani = .true. tranj = .true. *.. do not tranform i component if (.not.bas_spherical(ibas)) trani = .false. *.. do not tranform j component if (.not.bas_spherical(jbas)) tranj = .false. c c ... reset general contractions for sp shells to 1 since they are handled c as a block of 4. c if (itype.eq.-1) igen = 1 if (jtype.eq.-1) jgen = 1 call spcart_2cBtran(s10,scr,lscr, & j_nbf_x,int_nbf_s(jtype),jtype,jgen,tranj, & i_nbf_x,int_nbf_s(itype),itype,igen,trani, & 3,.false.) c c We now have the integrals in array (nsph_ints,3) c return end C> @}