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back_to_atguess directive: if d_e > 1d-1 after back_to_atguess cycles, back to at guess

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edoapra 2023-02-23 18:09:56 -08:00
parent c974f519eb
commit dec7cefc12
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2 changed files with 30 additions and 3 deletions
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22
src/nwdft/scf_dft/dft_scf.F
View file

@ -248,6 +248,7 @@ C RTDB flag for printing out all matrices
logical lprint_mats !print matrices to stdout?
logical lsave_mats !save matrices to file?
logical molden, forceatguess, save_evals, densmat
integer back_to_atguess
character*256 file_mat1,movecs_in_org
integer ma_type, no_sflip,l_at_flip,k_at_flip
character*26 date
@ -862,9 +863,13 @@ c optionally, g_x2c_c2u is also allocated and kept.
end if ! do_x2c
c
c == determine guess ==
if(.not.rtdb_get(rtdb,'back_to_atguess',mt_int,1,
N back_to_atguess))
. back_to_atguess=0
if(.not.rtdb_get(rtdb,'forceatguess',mt_log,1,forceatguess))
. forceatguess=.false.
if(forceatguess) movecs_in='atomic'
1993 if(forceatguess) movecs_in='atomic'
if(movecs_in.eq.'atomic') back_to_atguess=0
call dft_guessin(movecs_in,ldmix,ncanorg,fon,
, vecs_or_dens,
, ipol,nbf_ao,g_movecs,g_gmovecs,
@ -1820,8 +1825,21 @@ c
call dft_scfcvg(rms, derr, Etold, Etnew,
& e_conv, d_conv, g_conv, ipol,
& iter, iterations, idone, rtdb,
& converged, diising)
& converged, diising,
B back_to_atguess)
c
if(movecs_in.ne.'atomic'.and.back_to_atguess.lt.0) then
movecs_in='atomic'
if(ga_nodeid().eq.0)
W write(luout,*) ' restart from atomic guess'
if (.not. ga_destroy(g_denso(1))) call errquit
& ('dft_scf: could not destroy g_denso', 0, GA_ERR)
if(ipol.eq.2) then
if (.not. ga_destroy(g_denso(2))) call errquit
& ('dft_scf: could not destroy g_dens2', 0, GA_ERR)
endif
goto 1993
endif
if (oprint_time)
& call dft_tstamp(' called scfcvg ')
c

11
src/nwdft/scf_dft/dft_scfcvg.F
View file

@ -1,6 +1,7 @@
subroutine dft_scfcvg(rms, derr, etold, etnew, e_conv,
& d_conv, g_conv, ipol, iter, iterations,
& idone, rtdb, converged, diising)
& idone, rtdb, converged, diising,
B back_to_atguess)
c
c $Id$
c
@ -21,6 +22,7 @@ c
integer rtdb ! [input]
logical converged ! [output]
logical diising ! [input]
integer back_to_atguess ! [in/out]
c
#include "mafdecls.fh"
#include "rtdb.fh"
@ -89,6 +91,13 @@ c Check over-all convergence.
c
converged = e_conv_logical.and.d_conv_logical.and.g_conv_logical
if (converged)idone = 1
c
c try at guess if d_e > 1d-1 after back_to_atguess iterations
c
if(.not.converged.and.back_to_atguess.gt.0) then
if(abde.gt.1d-1.and.iter.gt.back_to_atguess)
B back_to_atguess=-1
endif
c
c Check iteration value.
c