scnc
/
conquest
mirror of https://github.com/OrderN/CONQUEST-release.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Merge pull request #257 from OrderN/bugfix-eigenvalue-format 

Fix issues with eigenvalue output format
This commit is contained in:
David Bowler 2023-09-15 12:59:42 +01:00 committed by GitHub
parent 188833fa3e f8c9ea6a7c
commit 6bdd284a89
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 4 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

6
src/io_module.f90
View File

@ -1491,7 +1491,7 @@ second: do
call io_assign (lun)
open (unit = lun, file = 'eigenvalues.dat')
write(lun,fmt='("# ",i7," eigenvalues ",i4," kpoints")') n_evals, nkp
write(lun,fmt='("# ",i7," eigenvalues ",i6," kpoints")') n_evals, nkp
if(nspin==1) then
write(lun,fmt='("# Ef: ",f18.10)') Ef(1)
else
@ -1500,7 +1500,7 @@ second: do
write(lun,fmt='("# Format: nk kx ky kz weight, followed by eigenvalues")')
do sp = 1,nspin
do kp = 1,nkp
write(lun,fmt='(i4,4f12.5)') kp,kk(1,kp),kk(2,kp),kk(3,kp),wtk(kp)
write(lun,fmt='(i6,3f12.5,f17.10)') kp,kk(1,kp),kk(2,kp),kk(3,kp),wtk(kp)
do ev = 1,n_evals
write(lun,fmt='(i6,f18.10)') ev,eval(ev,kp,sp)
end do
@ -1641,7 +1641,7 @@ second: do
close(io)
!
4 format(10x,'Sum of eigenvalues: ',f18.11,' ',a2)
7 format(10x,'Eigenvalues and occupancies for k-point ',i3,' : ',3f12.5)
7 format(10x,'Eigenvalues and occupancies for k-point ',i6,' : ',3f12.5)
8 format(10x,f15.7,x,f8.5,2x)
9 format(10x,f15.7,x,f8.5,2x,f15.7,x,f8.5,2x)
10 format(10x,f15.7,x,f8.5,2x,f15.7,x,f8.5,2x,f15.7,x,f8.5)

1
tools/PostProcessing/read_module.f90
View File

@ -283,6 +283,7 @@ contains
E_wf_max = BIG
end if
flag_wf_range = .true.
flag_wf_range_Ef = fdf_boolean('IO.WFRangeRelative',.true.)
flag_procwf_range_Ef = fdf_boolean('Process.WFRangeRelative',.false.)
flag_l_resolved = fdf_boolean('Process.pDOS_l_resolved',.false.)
flag_lm_resolved = fdf_boolean('Process.pDOS_lm_resolved',.false.)