diff --git a/src/determinants/determinants.irp.f b/src/determinants/determinants.irp.f index 71ee3d89..f1aab1dc 100644 --- a/src/determinants/determinants.irp.f +++ b/src/determinants/determinants.irp.f @@ -489,6 +489,25 @@ subroutine save_wavefunction endif 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 implicit none