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Fixed bug in occ_pattern
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ea36e3aa28
commit
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@ -320,10 +320,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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enddo
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enddo
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if (.not.converged) then
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iter = itermax-1
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endif
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! Re-contract to u_in
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! Re-contract to u_in
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! -----------
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! -----------
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@ -331,7 +327,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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energies(k) = lambda(k)
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energies(k) = lambda(k)
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enddo
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enddo
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call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, &
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call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
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U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
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U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
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enddo
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enddo
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@ -186,7 +186,7 @@ end
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endif
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endif
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enddo
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enddo
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j+=1
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j+=1
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if (j>N_det) then
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if (j>=N_det) then
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exit
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exit
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endif
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endif
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enddo
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enddo
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