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bug in delta_cas

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Yann Garniron 2016-04-10 12:30:22 +02:00 committed by Yann GARNIRON
parent 2774af5bbd
commit 35d75d36a3
1 changed files with 6 additions and 2 deletions
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8
plugins/mrcepa0/dressing.irp.f
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@ -128,8 +128,8 @@ END_PROVIDER
do i=1,N_det_ref
do j=1,i
call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
if(no_mono_dressing .and. degree == 1) cycle
delta_cas(i,j,i_state) = 0d0
if(no_mono_dressing .and. degree == 1) cycle
do k=1,N_det_non_ref
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
@ -137,10 +137,14 @@ END_PROVIDER
delta_cas(i,j,i_state) += Hjk * Hki * lambda_mrcc(i_state, k)
end do
delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
end do
end do
!$OMP END PARALLEL DO
do i=1,N_det_ref
do j=1,i
delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
end do
end do
end do
END_PROVIDER