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Fixed Davidson
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@ -42,6 +42,7 @@ program cisd
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! * "act" orbitals where an electron can be either excited from or to
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! * "act" orbitals where an electron can be either excited from or to
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!
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!
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! * "del" orbitals which will be never occupied
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! * "del" orbitals which will be never occupied
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!
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END_DOC
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END_DOC
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read_wf = .False.
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read_wf = .False.
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SOFT_TOUCH read_wf
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SOFT_TOUCH read_wf
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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_
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shift = N_st_diag*(iter-1)
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shift = N_st_diag*(iter-1)
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shift2 = N_st_diag*iter
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shift2 = N_st_diag*iter
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call ortho_qr(U,size(U,1),sze,shift2)
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call ortho_qr(U,size(U,1),sze,shift2)
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call ortho_qr(U,size(U,1),sze,shift2)
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! Compute |W_k> = \sum_i |i><i|H|u_k>
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! Compute |W_k> = \sum_i |i><i|H|u_k>
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