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Correction to avoid that some non initialized elements are written in the 

xml file. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13193 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
pietrodelugas 2016-12-07 08:22:41 +00:00
parent 2fbcb04dbd
commit 7354320420
1 changed files with 9 additions and 0 deletions
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9
PW/src/pw_restart_new.f90
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@ -322,12 +322,21 @@ MODULE pw_restart_new
h_energy = ef
END IF
IF (TRIM(input_parameters_occupations) == 'smearing' ) THEN
IF (TRIM(qexsd_input%tagname) .ne. 'input') THEN
qexsd_input%k_points_IBZ%lwrite=.FALSE.
qexsd_input%bands%occupations%lwrite = .FALSE.
qexsd_input%bands%smearing%lwrite = .FALSE.
END IF
CALL qexsd_init_band_structure(output%band_structure,lsda,noncolin,lspinorb, &
nbnd,nelec, natomwfc, occupations_are_fixed, &
h_energy,two_fermi_energies, [ef_up,ef_dw], et,wg,nkstot,xk,ngk_g,wk, &
STARTING_KPOINTS = qexsd_input%k_points_IBZ, OCCUPATION_KIND = qexsd_input%bands%occupations, &
WF_COLLECTED = twfcollect, SMEARING = qexsd_input%bands%smearing)
ELSE
IF ( TRIM(qexsd_input%tagname) .ne. 'input') THEN
qexsd_input%k_points_IBZ%lwrite = .FALSE.
qexsd_input%bands%occupations%lwrite = .FALSE.
END IF
CALL qexsd_init_band_structure(output%band_structure,lsda,noncolin,lspinorb, &
nbnd,nelec, natomwfc, occupations_are_fixed, &
h_energy,two_fermi_energies, [ef_up,ef_dw], et,wg,nkstot,xk,ngk_g,wk, &