From be4e91517b0cf7a97c61c8dc78237fad0b69fc44 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 20 Apr 2021 14:56:34 +0200 Subject: [PATCH] Comments --- src/determinants/connected_to_ref.irp.f | 3 +-- src/determinants/slater_rules.irp.f | 10 ++++++++++ 2 files changed, 11 insertions(+), 2 deletions(-) diff --git a/src/determinants/connected_to_ref.irp.f b/src/determinants/connected_to_ref.irp.f index 5c0cdd2a..e81eb5b0 100644 --- a/src/determinants/connected_to_ref.irp.f +++ b/src/determinants/connected_to_ref.irp.f @@ -32,6 +32,7 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint) use bitmasks BEGIN_DOC ! Returns the index of the determinant in the ``psi_det_sorted_bit`` array +! using a binary search END_DOC implicit none @@ -98,13 +99,11 @@ integer function get_index_in_psi_det_sorted_bit(key,Nint) enddo if (in_wavefunction) then get_index_in_psi_det_sorted_bit = i -! exit return endif endif i += 1 if (i > N_det) then -! exit return endif diff --git a/src/determinants/slater_rules.irp.f b/src/determinants/slater_rules.irp.f index ea8e0284..04cf861f 100644 --- a/src/determinants/slater_rules.irp.f +++ b/src/determinants/slater_rules.irp.f @@ -77,6 +77,16 @@ subroutine get_excitation(det1,det2,exc,degree,phase,Nint) ! exc(1,1,1) = first hole alpha ! exc(1,2,2) = first particle beta ! exc(1,1,2) = first hole beta + ! E_pq : T^alpha_pq + T^beta_pq + ! T^alpha_pq : exc(0,1,1) = 1 + ! exc(0,2,1) = 1 + ! exc(1,1,1) = q + ! exc(1,2,1) = p + + ! T^alpha_pq : exc(0,1,2) = 1 + ! exc(0,2,2) = 1 + ! exc(1,1,2) = q + ! exc(1,2,2) = p ASSERT (Nint > 0)