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Fixed H_u_0_nstates N_st /= N_states_diag

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This commit is contained in:
Anthony Scemama 2016-10-07 19:51:08 +02:00
parent 2b5c93a58a
commit fc90d61d5e
2 changed files with 1 additions and 2 deletions
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2
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -253,7 +253,7 @@ BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
integer :: j
character*(8) :: st
call write_time(output_determinants)
do j=1,min(N_det,N_states_diag)
do j=1,min(N_det,N_states)
write(st,'(I4)') j
CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
call write_double(output_determinants,CI_energy_dressed(j),'Energy of state '//trim(st))

1
src/Davidson/u0Hu0.irp.f
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@ -58,7 +58,6 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
integer, external :: align_double
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
if(N_st /= N_states_diag) stop "H_u_0_nstates N_st /= N_states_diag"
N_st_8 = align_double(N_st)
ASSERT (Nint > 0)