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This commit is contained in:
Anthony Scemama 2016-10-18 22:20:46 +02:00
parent 1fe1750f90
commit 4119577ae8
1 changed files with 4 additions and 4 deletions
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8
src/Davidson/diagonalization_hs2.irp.f
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@ -294,8 +294,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
do k=1,N_st_diag do k=1,N_st_diag
do i=1,sze do i=1,sze
U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) & U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz) & * (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
/max(H_jj(i) - lambda (k),1.d-2) )/max(H_jj(i) - lambda (k),1.d-2)
enddo enddo
if (k <= N_st) then if (k <= N_st) then
residual_norm(k) = u_dot_u(U(1,shift2+k),sze) residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
@ -305,10 +305,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
endif endif
enddo enddo
write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,A20))') iter, to_print(:,1:N_st), '' write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,A30))') iter, to_print(:,1:N_st), ''
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged) call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
do k=1,N_st do k=1,N_st
if (residual_norm(k) > 1.e9) then if (residual_norm(k) > 1.e4) then
print *, '' print *, ''
stop 'Davidson failed' stop 'Davidson failed'
endif endif