From c11dfed16b950aba58ffa9d5f90f104baa60da46 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 21 Nov 2016 21:42:28 +0100 Subject: [PATCH] Improved convergence of multi-state --- plugins/MRCC_Utils/davidson.irp.f | 2 +- src/Davidson/diagonalization_hs2.irp.f | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/plugins/MRCC_Utils/davidson.irp.f b/plugins/MRCC_Utils/davidson.irp.f index f03f8bab..e667d255 100644 --- a/plugins/MRCC_Utils/davidson.irp.f +++ b/plugins/MRCC_Utils/davidson.irp.f @@ -862,7 +862,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz enddo do k=1,N_st cmax = -1.d0 - do i=1,shift2 + do i=1,N_st if (overlap(i,k) > cmax) then cmax = overlap(i,k) order(k) = i diff --git a/src/Davidson/diagonalization_hs2.irp.f b/src/Davidson/diagonalization_hs2.irp.f index 8dc6e00d..7cba0f60 100644 --- a/src/Davidson/diagonalization_hs2.irp.f +++ b/src/Davidson/diagonalization_hs2.irp.f @@ -337,7 +337,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s enddo do k=1,N_st cmax = -1.d0 - do i=1,N_st_diag + do i=1,N_st if (overlap(i,k) > cmax) then cmax = overlap(i,k) order(k) = i