From 0c7edfe330109760ba098ee917db07bc2e83fb1f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sun, 22 Nov 2020 16:46:16 +0100 Subject: [PATCH] Revert guess in davidson --- src/davidson/diagonalization_hs2_dressed.irp.f | 9 ++------- 1 file changed, 2 insertions(+), 7 deletions(-) diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f index 71b42a14..8c47c3e0 100644 --- a/src/davidson/diagonalization_hs2_dressed.irp.f +++ b/src/davidson/diagonalization_hs2_dressed.irp.f @@ -318,19 +318,14 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ converged = .False. do k=N_st+1,N_st_diag - u_in(k,k) = 10.d0 do i=1,sze - ! This Preserves symmetry when zero coefs are in the guess - if (dabs(u_in(i,k-N_st)) < 1.d-5) then - u_in(i,k) =0.d0 - else call random_number(r1) call random_number(r2) r1 = dsqrt(-2.d0*dlog(r1)) r2 = dtwo_pi*r2 - u_in(i,k) = r1*dcos(r2) - endif + u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st) enddo + u_in(k,k) = u_in(k,k) + 10.d0 enddo do k=1,N_st_diag call normalize(u_in(1,k),sze)