From 57632c6d87c1cd365d4080f905539110be414869 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 10 Nov 2016 13:34:40 +0100 Subject: [PATCH] Added lambda_type=2 --- plugins/MRCC_Utils/mrcc_utils.irp.f | 11 +++++++++-- plugins/mrcepa0/EZFIO.cfg | 2 +- 2 files changed, 10 insertions(+), 3 deletions(-) diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index e81fce53..074039e1 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -712,7 +712,7 @@ END_PROVIDER resold = huge(1.d0) do k=0,100000 - !$OMP PARALLEL default(shared) private(cx, dx, i, j, a_col, a_coll) + !$OMP PARALLEL default(shared) private(cx, i, j, a_col, a_coll) !$OMP DO do i=1,N_det_non_ref @@ -966,9 +966,16 @@ double precision function get_dij_index(II, i, s, Nint) call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase get_dij_index = get_dij_index * rho_mrcc(i,s) - else + else if(lambda_type == 1) then + call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) + get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase + get_dij_index = get_dij_index * rho_mrcc(i,s) call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi) get_dij_index = HIi * lambda_mrcc(s, i) + else if(lambda_type == 2) then + call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int) + get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase + get_dij_index = get_dij_index end if end function diff --git a/plugins/mrcepa0/EZFIO.cfg b/plugins/mrcepa0/EZFIO.cfg index 61f3392f..b64637e6 100644 --- a/plugins/mrcepa0/EZFIO.cfg +++ b/plugins/mrcepa0/EZFIO.cfg @@ -23,7 +23,7 @@ interface: ezfio type: Threshold doc: Threshold on the convergence of the dressed CI energy interface: ezfio,provider,ocaml -default: 5.e-5 +default: 1.e-5 [n_it_max_dressed_ci] type: Strictly_positive_int