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working on davidson

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This commit is contained in:
Anthony Scemama 2017-04-13 20:04:35 +02:00
parent 2d9b3573b1
commit 6d30e194b8
2 changed files with 4 additions and 2 deletions
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3
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -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

3
src/Davidson/u0Hu0.irp.f
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@ -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,:)