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Fixed Davidson

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This commit is contained in:
Anthony Scemama 2019-01-27 21:58:36 +01:00
parent cd79047f1c
commit dcbce52da1
2 changed files with 2 additions and 0 deletions
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1
src/cisd/cisd.irp.f
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@ -42,6 +42,7 @@ program cisd
! * "act" orbitals where an electron can be either excited from or to ! * "act" orbitals where an electron can be either excited from or to
! !
! * "del" orbitals which will be never occupied ! * "del" orbitals which will be never occupied
!
END_DOC END_DOC
read_wf = .False. read_wf = .False.
SOFT_TOUCH read_wf SOFT_TOUCH read_wf

1
src/davidson/diagonalization_hs2_dressed.irp.f
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@ -322,6 +322,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
shift = N_st_diag*(iter-1) shift = N_st_diag*(iter-1)
shift2 = N_st_diag*iter shift2 = N_st_diag*iter
call ortho_qr(U,size(U,1),sze,shift2)
call ortho_qr(U,size(U,1),sze,shift2) call ortho_qr(U,size(U,1),sze,shift2)
! Compute |W_k> = \sum_i |i><i|H|u_k> ! Compute |W_k> = \sum_i |i><i|H|u_k>