From dcbce52da17b81e81097ce87e3abf5862f0746e0 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sun, 27 Jan 2019 21:58:36 +0100 Subject: [PATCH] Fixed Davidson --- src/cisd/cisd.irp.f | 1 + src/davidson/diagonalization_hs2_dressed.irp.f | 1 + 2 files changed, 2 insertions(+) diff --git a/src/cisd/cisd.irp.f b/src/cisd/cisd.irp.f index 79f312d5..e21423cf 100644 --- a/src/cisd/cisd.irp.f +++ b/src/cisd/cisd.irp.f @@ -42,6 +42,7 @@ program cisd ! * "act" orbitals where an electron can be either excited from or to ! ! * "del" orbitals which will be never occupied + ! END_DOC read_wf = .False. SOFT_TOUCH read_wf diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f index acce1d3f..a9f07962 100644 --- a/src/davidson/diagonalization_hs2_dressed.irp.f +++ b/src/davidson/diagonalization_hs2_dressed.irp.f @@ -322,6 +322,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ shift = N_st_diag*(iter-1) shift2 = N_st_diag*iter + call ortho_qr(U,size(U,1),sze,shift2) call ortho_qr(U,size(U,1),sze,shift2) ! Compute |W_k> = \sum_i |i>