From 7411dd28917ab1faddfb2bbd2b9f595714ea8914 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 9 Apr 2018 18:34:45 +0200 Subject: [PATCH] analyze_wf --- plugins/analyze_wf/occupation.irp.f | 8 ++++++-- plugins/dress_zmq/dress_stoch_routines.irp.f | 2 +- 2 files changed, 7 insertions(+), 3 deletions(-) diff --git a/plugins/analyze_wf/occupation.irp.f b/plugins/analyze_wf/occupation.irp.f index c208cda3..0962247e 100644 --- a/plugins/analyze_wf/occupation.irp.f +++ b/plugins/analyze_wf/occupation.irp.f @@ -8,13 +8,17 @@ subroutine get_occupation_from_dets(istate,occupation) integer :: i,j, ispin integer :: list(N_int*bit_kind_size,2) integer :: n_elements(2) - double precision :: c + double precision :: c, norm_2 ASSERT (istate > 0) ASSERT (istate <= N_states) occupation = 0.d0 + double precision, external :: u_dot_u + + norm_2 = 1.d0/u_dot_u(psi_coef(1,istate),N_det) + do i=1,N_det - c = psi_coef(i,istate)*psi_coef(i,istate) + c = psi_coef(i,istate)*psi_coef(i,istate)*norm_2 call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int) do ispin=1,2 do j=1,n_elements(ispin) diff --git a/plugins/dress_zmq/dress_stoch_routines.irp.f b/plugins/dress_zmq/dress_stoch_routines.irp.f index f1406b7b..6bee7256 100644 --- a/plugins/dress_zmq/dress_stoch_routines.irp.f +++ b/plugins/dress_zmq/dress_stoch_routines.irp.f @@ -369,7 +369,7 @@ end function ! gen_per_cp : number of generators per checkpoint END_DOC comb_teeth = 64 - N_cps_max = 64 + N_cps_max = 256 gen_per_cp = (N_det_generators / N_cps_max) + 1 END_PROVIDER