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added sort_wf.irp.f
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eginer 2023-03-23 11:24:26 +01:00
parent ba447be2e8
commit 2ef2e8044d
2 changed files with 15 additions and 2 deletions
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2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4 Subproject commit 6e23ebac001acae91d1c762ca934e09a9b7d614a

15
src/tools/sort_wf.irp.f
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@ -2,6 +2,19 @@ program sort_wf
implicit none implicit none
read_wf = .true. read_wf = .true.
touch read_wf touch read_wf
call save_wavefunction call routine
end
subroutine routine
implicit none
integer :: i
character*(128) :: output
integer :: i_unit_output,getUnitAndOpen
output=trim(ezfio_filename)//'.wf_sorted'
i_unit_output = getUnitAndOpen(output,'w')
do i = 1, N_det
write(i_unit_output, *)i,dabs(psi_coef_sorted(i,1))
enddo
end end