From 6d30e194b894dbba11dec21ac349b1a6eb069f51 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 13 Apr 2017 20:04:35 +0200 Subject: [PATCH] working on davidson --- plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f | 3 ++- src/Davidson/u0Hu0.irp.f | 3 ++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f index afb1a50c..d78a9705 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f @@ -405,12 +405,13 @@ subroutine get_carlo_workbatch(computed, comb, Ncomb, tbc) return endif icount = icount + tbc(0) - tbc_save - if (icount > n) then + if ((i>1000).and.(icount > n)) then call get_filling_teeth(computed, tbc) icount = 0 n = ishft(tbc_save,-4) endif enddo + call get_filling_teeth(computed, tbc) end subroutine diff --git a/src/Davidson/u0Hu0.irp.f b/src/Davidson/u0Hu0.irp.f index b096d407..af01eba8 100644 --- a/src/Davidson/u0Hu0.irp.f +++ b/src/Davidson/u0Hu0.irp.f @@ -656,7 +656,7 @@ subroutine H_S2_u_0_nstates_new(v_0,s_0,N_st,sze_8) v_0 = 0.d0 - do k_a=1,N_det-1 + do k_a=1,N_det ! Initial determinant is at k_a in alpha-major representation ! ----------------------------------------------------------------------- @@ -947,6 +947,7 @@ subroutine H_S2_u_0_nstates_test(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze integer :: exc(0:2,2,2) call get_excitation(keys_tmp(1,1,j),keys_tmp(1,1,i),exc,degree,phase,Nint) if ((degree == 2).and.(exc(0,1,1)==1)) cycle +! if ((degree > 1)) cycle ! if (exc(0,1,2) /= 0) cycle call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij) vt (:,i) = vt (:,i) + hij*u_0(j,:)