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Davidson without diagonal option
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@ -58,3 +58,8 @@ doc: Maximum number of determinants where |H| is fully diagonalized
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interface: ezfio,provider,ocaml
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default: 1000
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[without_diagonal]
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type: logical
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doc: If |true|, don't use denominator
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default: False
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interface: ezfio,provider,ocaml
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@ -447,14 +447,24 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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! Compute residual vector and davidson step
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! -----------------------------------------
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
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do k=1,N_st_diag
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do i=1,sze
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U(i,k) = (lambda(k) * U(i,k) - W(i,k) ) &
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/max(H_jj(i) - lambda (k),1.d-2)
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if (without_diagonal) then
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
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do k=1,N_st_diag
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do i=1,sze
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U(i,k) = (lambda(k) * U(i,k) - W(i,k) ) &
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/max(H_jj(i) - lambda (k),1.d-2)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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else
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
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do k=1,N_st_diag
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do i=1,sze
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U(i,k) = (lambda(k) * U(i,k) - W(i,k) )
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enddo
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enddo
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!$OMP END PARALLEL DO
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endif
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do k=1,N_st
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residual_norm(k) = u_dot_u(U(1,k),sze)
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