From 53306453c21a384b175df31dcd4c878529db83ec Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 30 Sep 2016 15:37:45 +0200 Subject: [PATCH] Corrected bugs in CASSD --- plugins/CAS_SD/cas_sd_selected.irp.f | 2 +- src/Davidson/diagonalization_hs2.irp.f | 5 ++++- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/plugins/CAS_SD/cas_sd_selected.irp.f b/plugins/CAS_SD/cas_sd_selected.irp.f index 7c77b529..d12e8430 100644 --- a/plugins/CAS_SD/cas_sd_selected.irp.f +++ b/plugins/CAS_SD/cas_sd_selected.irp.f @@ -115,7 +115,7 @@ program full_ci call get_excitation_degree(psi_cas(1,1,k),psi_cas(1,1,i),degree,N_int) exc_max = max(exc_max,degree) enddo - print *, psi_coef_cas_diagonalized(i,:) + print *, psi_cas_coef(i,:) call debug_det(psi_cas(1,1,i),N_int) print *, '' enddo diff --git a/src/Davidson/diagonalization_hs2.irp.f b/src/Davidson/diagonalization_hs2.irp.f index 6c82ce1c..2c5c7387 100644 --- a/src/Davidson/diagonalization_hs2.irp.f +++ b/src/Davidson/diagonalization_hs2.irp.f @@ -177,6 +177,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s converged = .False. + do k=1,N_st + call normalize(u_in(1,k),sze) + enddo + do k=N_st+1,N_st_diag do i=1,sze double precision :: r1, r2 @@ -194,7 +198,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s call normalize(u_in(1,k),sze) enddo - do while (.not.converged)