******************************************************************************** * * * 2DHF version 1-2003 * * Copyright (C) 1996 Jacek Kobus, Leif Laaksonen, Dage Sundholm * * * * This software may be used and distributed according to the terms * * of the GNU General Public License, see README and COPYING. * * * ******************************************************************************** c ### momen ### c c Recalculates multipole moment expansion coefficients every time demax(1), c i.e. maximum error in orbital energy, is reduced by facmul c Warning! c Coefficients and then asymptotic values are recalculated only for c orbitals which underwent relaxation, i.e. those being touched (itouch=1) subroutine momen (cw_orb,cw_suppl,cw_sctch) implicit integer*4 (i-n) implicit real*8 (a-h,o-z) include 'commons8.inc' dimension cw_orb(*),cw_suppl(*),cw_sctch(*) if (nel.eq.1) return call ttime(time1) call coulmom (cw_orb,cw_suppl(i4b(9)),cw_suppl(i4b(14)), & cw_sctch(i5b( 1)),cw_sctch(i5b( 2)),cw_sctch(i5b( 3)), & cw_sctch(i5b( 4)),cw_sctch(i5b( 5)),cw_sctch(i5b( 6)), & cw_sctch(i5b( 7)), & cw_sctch(i5b( 8)),cw_sctch(i5b( 9)),cw_sctch(i5b(10))) if (nel.gt.1.and.imethod.eq.1) then do iorb1=1,norb do iorb2=iorb1,norb if (idbg(300).eq.0) then call exchmom1 (iorb1,iorb2,cw_orb, & cw_suppl(i4b(9)),cw_suppl(i4b(14)), & cw_sctch(i5b( 1)),cw_sctch(i5b( 2)), & cw_sctch(i5b( 3)),cw_sctch(i5b( 4)), & cw_sctch(i5b( 5)),cw_sctch(i5b( 6)), & cw_sctch(i5b( 7)),cw_sctch(i5b( 8)), & cw_sctch(i5b( 9)),cw_sctch(i5b(10))) else call exchmom (iorb1,iorb2,cw_orb, & cw_suppl(i4b(9)),cw_suppl(i4b(14)), & cw_sctch(i5b( 1)),cw_sctch(i5b( 2)), & cw_sctch(i5b( 3)),cw_sctch(i5b( 4)), & cw_sctch(i5b( 5)),cw_sctch(i5b( 6)), & cw_sctch(i5b( 7)),cw_sctch(i5b( 8)), & cw_sctch(i5b( 9)),cw_sctch(i5b(10))) endif enddo enddo endif call ttime (time2) tmomen =tmomen + (time2-time1) if (iprtlev.ne.3) then write(iout6,*) & '... multipole moment expansion coefficients', & ' (re)calculated ...' endif return end