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Fixed threshold_from_pt2

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Anthony Scemama 2020-11-08 17:11:27 +01:00
parent 750c227e23
commit 96f26a3516
1 changed files with 7 additions and 4 deletions
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11
src/davidson/diagonalization_hs2_dressed.irp.f
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@ -181,7 +181,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
endif endif
overlap = 0.d0 overlap = 0.d0
PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse threshold_davidson_pt2 PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse threshold_davidson_pt2 threshold_davidson_from_pt2
call write_time(6) call write_time(6)
write(6,'(A)') '' write(6,'(A)') ''
@ -600,7 +600,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
if ((itertot>1).and.(iter == 1)) then if ((itertot>1).and.(iter == 1)) then
!don't print !don't print
continue continue
else else
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:3,1:N_st) write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:3,1:N_st)
@ -608,9 +608,12 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
! Check convergence ! Check convergence
if (iter > 1) then if (iter > 1) then
if (threshold_davidson_from_pt2) then
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson_pt2 converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson_pt2
endif else
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
endif
endif
do k=1,N_st do k=1,N_st
if (residual_norm(k) > 1.e8) then if (residual_norm(k) > 1.e8) then