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quantum-espresso
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The symmetry types of the modes are written in the recover files. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5549 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2009-05-04 15:19:06 +00:00
parent 112ef13b30
commit 54c7c2a949
2 changed files with 6 additions and 3 deletions
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7
PH/ph_restart.f90
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@ -170,7 +170,7 @@ MODULE ph_restart
CONTAINS
SUBROUTINE write_partial_ph()
USE modes, ONLY : nirr, npert, u
USE modes, ONLY : nirr, npert, u, name_rap_mode
USE partial, ONLY : done_irr
USE control_ph, ONLY : current_iq, epsil, trans, elph, zue, lgamma,&
where_rec, rec_code
@ -197,6 +197,8 @@ MODULE ph_restart
DO irr=1,nirr
CALL iotk_write_dat(iunpun,"NUMBER_OF_PERTURBATIONS",&
npert(irr))
CALL iotk_write_dat(iunpun,"SYMMETRY_TYPE",&
name_rap_mode(irr))
DO ipert=1,npert(irr)
imode=imode0+ipert
CALL iotk_write_dat(iunpun,"DISPLACEMENT_PATTERN",&
@ -646,7 +648,7 @@ MODULE ph_restart
SUBROUTINE read_u( dirname, ierr )
USE modes, ONLY : nirr, npert, u
USE modes, ONLY : nirr, npert, u, name_rap_mode
USE control_ph, ONLY : current_iq, epsil, trans, elph, zue, lgamma, &
where_rec, rec_code
USE ramanm, ONLY : lraman, elop, ramtns, eloptns
@ -694,6 +696,7 @@ MODULE ph_restart
DO irr=0,nirr
IF (irr > 0) THEN
CALL iotk_scan_dat(iunpun,"NUMBER_OF_PERTURBATIONS", npert(irr))
CALL iotk_scan_dat(iunpun,"SYMMETRY_TYPE", name_rap_mode(irr))
DO ipert=1,npert(irr)
imode=imode0+ipert
CALL iotk_scan_dat(iunpun,"DISPLACEMENT_PATTERN",u(:,imode))

2
PH/phq_setup.f90
View File

@ -365,7 +365,7 @@ subroutine phq_setup
END DO
CALL find_group(nsym_is,sr_is,gname_is,code_group_is)
ENDIF
IF (.not.lgamma_gamma.and.modenum==0) &
IF (.not.lgamma_gamma.and.modenum==0.and.rec_code<=0) &
CALL find_mode_sym (u, w2, at, bg, nat, nsymq, &
s, irt, xq, rtau, pmass, ntyp, ityp, 0)
ENDIF