From 9f1f8c1c931f4ecd93a0f51628f1bbdfc369bc52 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Fri, 7 Aug 2020 19:12:44 -0500 Subject: [PATCH 1/2] added comments for s2 --- src/determinants/s2.irp.f | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/determinants/s2.irp.f b/src/determinants/s2.irp.f index 6f9560ca..813bd3d4 100644 --- a/src/determinants/s2.irp.f +++ b/src/determinants/s2.irp.f @@ -7,6 +7,7 @@ double precision function diag_S_mat_elem(key_i,Nint) integer(bit_kind), intent(in) :: key_i(Nint,2) BEGIN_DOC ! Returns +! returns = - S_z*(S_z-1) END_DOC integer :: nup, i integer(bit_kind) :: xorvec(N_int_max) @@ -33,7 +34,7 @@ subroutine get_s2(key_i,key_j,Nint,s2) implicit none use bitmasks BEGIN_DOC - ! Returns $\langle S^2 \rangle - S_z^2 S_z$ + ! Returns $\langle S^2 \rangle - (S_z^2-S_z)$ END_DOC integer, intent(in) :: Nint integer(bit_kind), intent(in) :: key_i(Nint,2) From 7e16ca0f78ac89a5c9c08334c3f7b4e12c55e1d6 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Fri, 7 Aug 2020 19:18:33 -0500 Subject: [PATCH 2/2] missing type --- src/tools/print_energy.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/tools/print_energy.irp.f b/src/tools/print_energy.irp.f index 6f770f6a..9e263409 100644 --- a/src/tools/print_energy.irp.f +++ b/src/tools/print_energy.irp.f @@ -42,7 +42,7 @@ end subroutine run_complex implicit none - integer :: i + integer :: i,j complex*16 :: i_h_psi_array(n_states) double precision :: e(n_states) double precision :: norm(n_states)