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1) Output of homo and lumo in XSpectra made compatible with 

changes in the default homo/lumo value (+/- 1E+6) in the 
modified QE routine PW/src/print_ks_energies.f90   .

2) Improvement of the output format for a large
   number of k-points.

3) Replacement of two remarks  in the code (commented lines).

by Nadejda Mas



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11611 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
calandra 2015-07-09 09:46:23 +00:00
parent da5e0f56fb
commit 772057d7e3
1 changed files with 8 additions and 8 deletions
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16
XSpectra/src/xspectra.f90
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@ -727,11 +727,11 @@ ENDIF
WRITE(stdout,'(5x,a,a)') 'From SCF save directory',&
' (spin polarized work):'
!
IF (abs(ehomo)>1.e-4) THEN ! insulator => HOMO exists
IF (abs(ehomo)<1.e+6) THEN ! insulator => HOMO exists
WRITE(stdout,'(8x,a,f9.4,a)') 'ehomo [eV]: ', ehomo,&
' (highest occupied level:max of up and down)'
ef=ehomo
IF (abs(elumo)>1.e-4) THEN ! insulator and LUMO exists
IF (abs(elumo)<1.e+6) THEN ! insulator and LUMO exists
WRITE(stdout,'(8x,a,f9.4,a)') 'elumo [eV]: ', elumo,&
' (lowest occupied level:min of up and down)'
ELSE
@ -753,11 +753,11 @@ ENDIF
WRITE(stdout,'(5x,a)') 'From SCF save directory:'
!
ef=ef*rytoev
IF (abs(ehomo)>1.e-4) THEN ! insulator => HOMO exists
IF (abs(ehomo)<1.e+6) THEN ! insulator => HOMO exists
WRITE(stdout,'(8x,a,f9.4,a)') 'ehomo [eV]: ', ehomo,&
' (highest occupied level)'
ef=ehomo
IF (abs(elumo)>1.e-4) THEN ! insulator and LUMO exists
IF (abs(elumo)<1.e+6) THEN ! insulator and LUMO exists
WRITE(stdout,'(8x,a,f9.4,a)') 'elumo [eV]: ', elumo,&
' (lowest occupied level)'
ELSE
@ -1278,7 +1278,7 @@ SUBROUTINE xanes_dipole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,&
DEALLOCATE(aux)
! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
! Counts the projectors for all the atoms
! Determines the index of the first projector of the absorbing atom
! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
!
ipx_0=0
@ -1308,7 +1308,7 @@ SUBROUTINE xanes_dipole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,&
WRITE(stdout,'(8x,a)')&
'|-------------------------------------------------------------'
WRITE(stdout,'(8x,a ,i3,a,3(f7.4,a),f7.4,a,i3)') '! k-point # ',ik, &
WRITE(stdout,'(8x,a ,i5,a,3(f7.4,a),f7.4,a,i3)') '! k-point # ',ik, &
': (', xk(1,ik),', ',xk(2,ik),', ',xk(3,ik),'), ',wk(ik),', ', isk(ik)
WRITE(stdout,'(8x,a)')&
'|-------------------------------------------------------------'
@ -1675,7 +1675,7 @@ SUBROUTINE xanes_quadrupole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,&
DEALLOCATE(psi)
! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
! Counts the projectors for all atoms
! Determines the index of the first projector of the absorbing atom
! $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
ipx_0=0
@ -1709,7 +1709,7 @@ SUBROUTINE xanes_quadrupole(a,b,ncalcv,xnorm,core_wfn,paw_iltonhb,&
WRITE(stdout,'(8x,a)')&
'|-------------------------------------------------------------'
WRITE(stdout,'(8x,a ,i3,a,3(f7.4,a))') '! k-point # ',ik, &
WRITE(stdout,'(8x,a ,i5,a,3(f7.4,a))') '! k-point # ',ik, &
': (', xk(1,ik),', ',xk(2,ik),', ',xk(3,ik),') '
WRITE(stdout,'(8x,a ,f7.4,a,i3)') '! weight:',wk(ik), &
' spin state:', isk(ik)