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Fix for save_for_qmcpack (#72)

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Anouar Benali 2020-01-02 13:17:17 -06:00 committed by Thomas Applencourt
parent 98857368ee
commit aded338cc5
1 changed files with 19 additions and 0 deletions
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19
src/determinants/determinants.irp.f
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@ -489,6 +489,25 @@ subroutine save_wavefunction
endif endif
end end
subroutine save_wavefunction_qmcpack
implicit none
use bitmasks
BEGIN_DOC
! Save the wave function into the |EZFIO| file
END_DOC
! Trick to avoid re-reading the wave function every time N_det changes
! This Trick destroys determinants when saving for qmcpack
!read_wf = .False.
if (N_det < N_states) then
return
endif
if (mpi_master) then
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
endif
end
subroutine save_wavefunction_unsorted subroutine save_wavefunction_unsorted
implicit none implicit none