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fixed a bug in reading .ion files with PostProcessCQ. #412

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Merged
ayakon merged 1 commit into from
Jul 9, 2025
Merged

fixed a bug in reading .ion files with PostProcessCQ. #412

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17 changes: 15 additions & 2 deletions tools/PostProcessing/pseudo_tm_info.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -631,6 +631,8 @@ end subroutine radial_read_ascii
!! Bug fix: set semicore when numprocs>1
!! 2020/01/22 16:59 dave
!! Bug fix: change header to read Hamann code version line if present
!! 2025/07/03 17:00 nakata
!! Bug fix: change header to read Pseudopotential type line if present
!! SOURCE
!!
subroutine read_ion_ascii_tmp(ps_info,pao_info)
Expand Down Expand Up @@ -1027,8 +1029,19 @@ subroutine read_header_tmp(n_orbnl, lmax_basis, n_pjnl, zval, z, unit, xc_func,
end if
else if (leqi(trim_line(1:14),'<Conquest_pseu')) then
read(unit,'(a)') line ! Check this for Hamann
if(leqi(line(3:8),'Hamann')) pseudo_type = 3
if(leqi(line(3:10),'Hamann c')) read(unit,'(a)') line
if(leqi(line(3:5),'Pse')) then ! Newer format with pseudopotential type
if(leqi(line(27:30),'ONCV')) then ! Hamann
pseudo_type = 3
read(unit,'(a)') line
if(leqi(line(3:10),'Hamann c')) read(unit,'(a)') line
else if(leqi(line(27:29),'HGH')) then ! GTH/HGH
pseudo_type = 3
read(unit,'(a)') line
end if
else if(leqi(line(3:8),'Hamann')) then
pseudo_type = 3
if(leqi(line(3:10),'Hamann c')) read(unit,'(a)') line
end if
read(unit,'(a)') line ! Core radii
read(unit,'(a)') line ! Valence shells
read(unit,'(a26,i7)') line, xc_func
Expand Down