LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

Fix for save_for_qmcpack (#72)

Browse Source
This commit is contained in:
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

19
src/determinants/determinants.irp.f
View File

@ -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