From 34d9fa01657ed5d159a1c62f8f24cdb266d48153 Mon Sep 17 00:00:00 2001 From: Yann Garniron Date: Tue, 4 Sep 2018 14:27:10 +0200 Subject: [PATCH] potential numerical precision bug --- plugins/dress_zmq/dress_stoch_routines.irp.f | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/plugins/dress_zmq/dress_stoch_routines.irp.f b/plugins/dress_zmq/dress_stoch_routines.irp.f index 640d5dbc..5be8f9df 100644 --- a/plugins/dress_zmq/dress_stoch_routines.irp.f +++ b/plugins/dress_zmq/dress_stoch_routines.irp.f @@ -37,11 +37,11 @@ logical function testTeethBuilding(minF, N) allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators)) tilde_cW(0) = 0d0 - do i=1,N_det_generators tilde_w(i) = psi_coef_generators(i,dress_stoch_istate)**2 tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) enddo + tilde_cW(N_det_generators) = 1d0 n0 = 0 do @@ -130,7 +130,7 @@ END_PROVIDER dress_M_m(i) = U * (((i*i)+i)/2) end do - dress_M_m(1) = 1 + dress_M_m(1) = min(dress_M_m(1), 2) dress_M_m(dress_N_cp_max) = N_det_generators+1 do i=1,N_j @@ -556,6 +556,7 @@ end function tilde_w(i) = psi_coef_generators(i,dress_stoch_istate)**2 tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) enddo + tilde_cW(N_det_generators) = 1d0 pt2_n_0(1) = 0 do