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quantum_package
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delta_cancel was uninitialized

This commit is contained in:
Yann Garniron 2017-10-18 15:10:15 +02:00
parent 59976b6c58
commit 70543a965f
1 changed files with 11 additions and 4 deletions
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15
plugins/mrcepa0/dressing.irp.f
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@ -23,6 +23,10 @@ use bitmasks
integer, external :: get_index_in_psi_det_sorted_bit, searchDet,detCmp
logical, external :: is_in_wavefunction
provide dij
delta_ij_cancel = 0d0
delta_ii_cancel = 0d0
do i=1,N_det_ref
!$OMP PARALLEL DO default(shared) private(kk, k, blok, exc_Ik,det_tmp2,ok,deg,phase_Ik, l,ll) &
@ -64,6 +68,7 @@ use bitmasks
end do
end do
end do
!$OMP END PARALLEL DO
enddo
END_PROVIDER
@ -82,12 +87,14 @@ END_PROVIDER
logical, external :: detEq
integer, external :: omp_get_thread_num
provide dij hh_shortcut psi_det_size
delta_ij_mrcc = 0d0
delta_ii_mrcc = 0d0
delta_ij_s2_mrcc = 0d0
delta_ii_s2_mrcc = 0d0
PROVIDE dij
provide hh_shortcut psi_det_size! lambda_mrcc
!$OMP PARALLEL DO default(none) schedule(dynamic) &
!$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
!$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc, delta_ii_s2_mrcc, delta_ij_s2_mrcc) &
@ -854,8 +861,8 @@ end subroutine
notf = notf+1
! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
contrib = delta_cas(II, J, i_state)* dij(J, det_cepa0_idx(k), i_state)
contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
if(dabs(psi_ref_coef(J,i_state)).ge.1.d-3) then
contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)