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https://github.com/LCPQ/quantum_package
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Merge branch 'master' of github.com:scemama/quantum_package
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commit
184d145cf5
@ -764,7 +764,7 @@ END_PROVIDER
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print *, "res ", k, res
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print *, "res ", k, res
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end if
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end if
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if(res < 1d-12) exit
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if(res < 1d-10) exit
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end do
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end do
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norm = 0.d0
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norm = 0.d0
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@ -982,7 +982,6 @@ double precision function get_dij_index(II, i, s, Nint)
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else if(lambda_type == 2) then
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else if(lambda_type == 2) then
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call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
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call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
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get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
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get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
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get_dij_index = get_dij_index
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end if
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end if
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end function
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end function
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@ -300,22 +300,22 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
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enddo
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enddo
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call omp_set_lock( psi_ref_lock(i_I) )
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call omp_set_lock( psi_ref_lock(i_I) )
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do i_state=1,N_states
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do i_state=1,N_states
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! if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
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if(dabs(psi_ref_coef(i_I,i_state)).ge.1.d-3)then
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! do l_sd=1,idx_alpha(0)
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do l_sd=1,idx_alpha(0)
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! k_sd = idx_alpha(l_sd)
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k_sd = idx_alpha(l_sd)
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! delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
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delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
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! delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
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delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
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! delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd)
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delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd)
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! delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
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delta_ii_s2_(i_state,i_I) = delta_ii_s2_(i_state,i_I) - dIa_sla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
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! enddo
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enddo
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! else
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else
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delta_ii_(i_state,i_I) = 0.d0
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delta_ii_(i_state,i_I) = 0.d0
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do l_sd=1,idx_alpha(0)
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do l_sd=1,idx_alpha(0)
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k_sd = idx_alpha(l_sd)
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k_sd = idx_alpha(l_sd)
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delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd)
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delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd)
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delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + 0.5d0*dIa_sla(i_state,k_sd)
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delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + 0.5d0*dIa_sla(i_state,k_sd)
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enddo
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enddo
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! endif
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endif
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enddo
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enddo
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call omp_unset_lock( psi_ref_lock(i_I) )
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call omp_unset_lock( psi_ref_lock(i_I) )
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enddo
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enddo
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@ -784,7 +784,7 @@ end function
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contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
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contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
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contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
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contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
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if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
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if(dabs(psi_ref_coef(J,i_state)).ge.1.d-3) then
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contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
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contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
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contrib2_s2 = contrib_s2 / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
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contrib2_s2 = contrib_s2 / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
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!$OMP ATOMIC
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!$OMP ATOMIC
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@ -895,7 +895,7 @@ END_PROVIDER
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call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
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call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
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if(ok) cycle
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if(ok) cycle
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contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
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contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
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if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
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if(dabs(psi_ref_coef(II,i_state)).ge.1.d-3) then
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contrib2 = contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
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contrib2 = contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
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!$OMP ATOMIC
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!$OMP ATOMIC
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delta_sub_ii(II,i_state) -= contrib2
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delta_sub_ii(II,i_state) -= contrib2
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