diff --git a/src/bsemol/GNUmakefile b/src/bsemol/GNUmakefile index 980c6bb7be..d5b88219d5 100644 --- a/src/bsemol/GNUmakefile +++ b/src/bsemol/GNUmakefile @@ -2,7 +2,7 @@ OBJ = bsemol.o bse_input.o bse_init.o bse_analytic.o \ bse_davidson.o bse_lanczos.o bse_defaults.o \ bse_finalize.o bse_ri_init.o bse_wmn.o \ bse_analytic_cis.o bse_analytic_tda.o \ - bse_dipole.o bse_oscstr.o bse_puteris.o bse_get_eia.o \ + bse_oscstr.o bse_puteris.o bse_get_eia.o \ bse_davidson_diagonal.o \ bse_davidson_kvec.o bse_davidson_guess.o \ bse_davidson_kortho.o bse_davidson_restart.o \ diff --git a/src/bsemol/bse_dipole.F b/src/bsemol/bse_dipole.F deleted file mode 100644 index 235ab412f3..0000000000 --- a/src/bsemol/bse_dipole.F +++ /dev/null @@ -1,76 +0,0 @@ - subroutine bse_dipole(pars) - implicit none -#include "global.fh" -#include "mafdecls.fh" -#include "errquit.fh" -#include "bse.fh" -#include "cdft.fh" - type(bse_params_t) :: pars - - character(*),parameter :: pname = 'bse_dipole: ' - - integer ixyz,isp,ilo,ihi,jlo,jhi,amo,imo - integer g_dip(3),handle(3),g_tmp1,g_tmp2 - integer k,klocal,kproc,kglobal,tovern,modtn,ktmp,ld - integer ga_create_atom_blocked - external ga_create_atom_blocked - - ! Create dipole matrices - do ixyz=1,3 - g_dip(ixyz) = ga_create_atom_blocked(geom,ao_bas_han,'Dipoles') - if(.not.nga_create(mt_dbl,1,pars%npoles(1),'dip a',0, - & pars%g_dipa(ixyz))) - & call errquit(pname//'could not create g_dipa',0,GA_ERR) - if (pars%ipol.gt.1) then - if(.not.nga_create(mt_dbl,1,pars%npoles(2),'dip b',0, - & pars%g_dipb(ixyz))) - & call errquit(pname//'could not create g_dipb',0,GA_ERR) - endif - enddo - - ! Compute dipole AO integrals for the 3 components - call int_dip_ga(ao_bas_han, ao_bas_han, g_dip(1), g_dip(2), - & g_dip(3)) - - ! Transform dipole matrices - do isp=1,pars%ipol - if (.not.ga_create(mt_dbl,nbf_ao,pars%nocc(isp),'tmp1', - & 0,pars%nocc(isp),g_tmp1)) - & call errquit(pname//'could not create g_tmp1',0,GA_ERR) - if (.not.ga_create(mt_dbl,pars%nvir(isp),pars%nocc(isp),'tmp2', - & pars%nvir(isp),0,g_tmp2)) - & call errquit(pname//'could not create g_tmp2',0,GA_ERR) - - if (isp.eq.1) then - handle(:) = pars%g_dipa(:) - else - handle(:) = pars%g_dipb(:) - endif - - tovern = pars%npoles(isp)/pars%nprocs - modtn = mod(pars%npoles(isp),pars%nprocs) - call ga_distribution(g_tmp2,pars%me,ilo,ihi,jlo,jhi) - do ixyz=1,3 - call ga_matmul_patch('n','n',1d0,0d0, - & g_dip(ixyz),1,nbf_ao,1,nbf_ao, - & pars%g_movecs(isp),1,nbf_ao,1,pars%nocc(isp), - & g_tmp1,1,nbf_ao,1,pars%nocc(isp)) - call ga_matmul_patch('t','n',1d0,0d0, - & pars%g_movecs(isp),pars%nocc(isp)+1, - & pars%nmo,1,nbf_ao, - & g_tmp1,1,nbf_ao,1,pars%nocc(isp), - & g_tmp2,1,pars%nvir(isp),1,pars%nocc(isp)) - call nga_copy_patch('n',g_tmp2,(/1,1/), - & (/pars%nvir(isp),pars%nocc(isp)/),handle(ixyz),1, - & pars%npoles(isp)) - enddo - if ((.not.ga_destroy(g_tmp1)).and.(.not.ga_destroy(g_tmp2))) - & call errquit(pname//'could not destroy GAs',0,GA_ERR) - enddo - - do ixyz=1,3 - if (.not.ga_destroy(g_dip(ixyz))) - & call errquit(pname//'could not destroy GAs',0,GA_ERR) - enddo - - end diff --git a/src/bsemol/bse_finalize.F b/src/bsemol/bse_finalize.F index a0b0299cb5..ceee6144b6 100644 --- a/src/bsemol/bse_finalize.F +++ b/src/bsemol/bse_finalize.F @@ -19,17 +19,6 @@ $ call errquit(pname//'failed to destroy g_movecs',0,GA_ERR) enddo - do i=1,3 - if(.not.ga_destroy(pars%g_dipa(i))) - $ call errquit(pname//'failed to destroy g_dipa',0,GA_ERR) - enddo - if (ipol.gt.1) then - do i=1,3 - if(.not.ga_destroy(pars%g_dipb(i))) - $ call errquit(pname//'failed to destroy g_dipa',0,GA_ERR) - enddo - endif - ok = ma_chop_stack(pars%l_mf_evals) if (.not.ok) & call errquit(pname//'could not chop stack',0,MA_ERR) diff --git a/src/bsemol/bse_init.F b/src/bsemol/bse_init.F index a332a788df..8f77b76a8e 100644 --- a/src/bsemol/bse_init.F +++ b/src/bsemol/bse_init.F @@ -311,9 +311,6 @@ c $ ('bse_init: failed to destroy g_work',0, GA_ERR) enddo - ! Get dipole in CIS basis - call bse_dipole(pars) - !Clean previous grid call grid_cleanup(.false.)