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cleanup to address https://github.com/nwchemgit/nwchem/issues/698
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commit
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2 changed files with 17 additions and 3 deletions
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@ -141,7 +141,7 @@ c
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parameter (oskel=.false.)
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double precision Exc(2) ! Exchange-correlation energy
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c
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logical tdaloc
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logical tdaloc, tdaloc_rtdb
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logical doitw,doitz
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logical doitxpy1,doitxpy2
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logical doitxmy1,doitxmy2
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@ -769,6 +769,8 @@ c the global one.
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tdaloc = .false. ! For TDDFT (pure) calculations
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endif
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endif
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if (rtdb_get(rtdb,'tddft:tdaloc',mt_log,1,tdaloc_rtdb))
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+ tdaloc=tdaloc_rtdb
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call tddft_nga_cont(rtdb,ihdl_geom,ihdl_bfao,g_x,g_apbx,g_ambx,
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+ nao,ipol,tol2e,tdaloc,oskel,kfac,lhashf,otriplet,nroots,iwhich,
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+ lhascd)
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@ -60,7 +60,6 @@ c
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c
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logical odiff,oprint
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parameter (odiff=.true.)
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parameter (oprint=.true.)
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c
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c Input:
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c
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@ -124,9 +123,12 @@ c
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logical oroot
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c
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character*32 pname
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logical tdaloc
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logical tdaloc, tdaloc_rtdb
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logical oprint_debug
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c
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pname= "tddft_grad_solve: "
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oprint=util_print('tddft_grad_solve',print_medium)
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oprint_debug=util_print('tddft_grad_solvecphf',print_debug)
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c
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c Initialize the common block for tddft_grad_solve_product and
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c tddft_grad_solve_precond
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@ -153,6 +155,8 @@ c
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tdaloc = .false. ! For TDDFT calculations
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endif
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endif
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if (rtdb_get(rtdb,'tddft:tdaloc',mt_log,1,tdaloc_rtdb))
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+ tdaloc=tdaloc_rtdb
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c End test
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tdg_tol2e = tol2e
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tdg_kfac = kfac
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@ -224,6 +228,14 @@ c
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call ga_copy(g_b,g_x)
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call tddft_grad_solve_precond(g_x,0.0d0)
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endif
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if(oprint_debug) then
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if(oroot) write(luout,*) ' LHS'
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call util_flush(luout)
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call ga_print(g_x)
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if(oroot) write(luout,*) ' RHS'
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call util_flush(luout)
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call ga_print(g_b)
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endif
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c
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call ga_lkain(rtdb,g_x,g_b,tddft_grad_solve_product,
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+ tddft_grad_solve_precond,solve_thresh,
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