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fix for issue with new magnetic properties which had a task order dependency
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1 changed files with 15 additions and 8 deletions
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@ -13,6 +13,7 @@
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#include "stdio.fh"
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#include "cfock.fh"
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#include "prop.fh"
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#include "inp.fh"
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c
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c Property module.
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c
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@ -44,6 +45,9 @@ c
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double precision ithresh, tthresh, e_conv, tol_rho, tol_rho_rd
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double precision job_grid_acc
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c
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character*32 key
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logical flag
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c
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logical grid_clinit, task_energy
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external grid_clinit, task_energy
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c
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@ -251,18 +255,21 @@ c
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c
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c Make sure the energy and vectors have been calculated
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c
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if(vectors_in.eq.' ') then
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c
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c Remove the converged flag to force recalculation
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c
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key = theory(1:inp_strlen(theory))//":converged"
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if (rtdb_get(rtdb, key, mt_log, 1, flag)) then
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if (.not. rtdb_put(rtdb, key, mt_log, 1, .false.))
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$ call errquit("task: could not write to rtdb",0,RTDB_ERR)
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endif
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c
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c Calculate the energy
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c
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if(.not.task_energy(rtdb)) call errquit
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* ('hnd_property: energy failure', 555, CALC_ERR)
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c
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c Making sure scf_init realizes that ODFT is UHF
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c
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c if (theory.eq.'dft') then
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c if (.not. rtdb_cput(rtdb, 'scf:scftype', 1, 'UHF')) call
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c & errquit('hnd_property: rtdb_cput failed',100,RTDB_ERR)
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c endif
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c
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c Depending on calculation write prop:input vectors to rtdb
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c
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if (theory.eq.'dft') then
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