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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

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This commit is contained in:
Anthony Scemama 2021-04-23 23:55:55 +02:00
commit 3ccdcff197
2 changed files with 3 additions and 3 deletions
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2
src/csf/connected_to_ref.irp.f
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@ -14,7 +14,7 @@ integer*8 function configuration_search_key(cfg,Nint)
i = shiftr(elec_alpha_num, bit_kind_shift)+1
configuration_search_key = int(shiftr(ior(cfg(i,1),cfg(i,2)),1)+sum(cfg),8)
mask = X'00FFFFFFFFFFFFFF'
mask = int(Z'00FFFFFFFFFFFFFF',8)
configuration_search_key = iand(mask,configuration_search_key)
n_open_shells = 1

4
src/davidson/diagonalization_hcsf_dressed.irp.f
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@ -284,8 +284,8 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
enddo
! Make random verctors eigenstates of S2
call convertWFfromDETtoCSF(N_st_diag,U,U_csf)
call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
call convertWFfromDETtoCSF(N_st_diag,U(1,1),U_csf(1,1))
call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
do while (.not.converged)
itertot = itertot+1