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Restored symmetrization

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This commit is contained in:
Anthony Scemama 2016-11-30 11:32:40 +01:00
parent 520bb45be8
commit 13c1b5d47c
3 changed files with 14 additions and 15 deletions
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2
plugins/MRCC_Utils/davidson.irp.f
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@ -807,7 +807,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
! Diagonalize h
! -------------
call lapack_diag(lambda,y,h,size(h,1),shift2)
! Compute S2 for each eigenvector
! -------------------------------

3
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -764,7 +764,7 @@ END_PROVIDER
print *, "res ", k, res
end if
if(res < 1d-12) exit
if(res < 1d-10) exit
end do
norm = 0.d0
@ -982,7 +982,6 @@ double precision function get_dij_index(II, i, s, Nint)
else if(lambda_type == 2) then
call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
get_dij_index = get_dij_index
end if
end function

24
plugins/mrcepa0/dressing.irp.f
View File

@ -300,22 +300,22 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,delta_ij_s2_, delta_ii_s2_,i_gen
enddo
call omp_set_lock( psi_ref_lock(i_I) )
do i_state=1,N_states
! if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
! do l_sd=1,idx_alpha(0)
! k_sd = idx_alpha(l_sd)
! delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
! 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)
! delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd)
! 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)
! enddo
! else
if(dabs(psi_ref_coef(i_I,i_state)).ge.1.d-3)then
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
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)
delta_ij_s2_(i_state,k_sd,i_I) = delta_ij_s2_(i_state,k_sd,i_I) + dIa_sla(i_state,k_sd)
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)
enddo
else
delta_ii_(i_state,i_I) = 0.d0
do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd)
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)
enddo
! endif
endif
enddo
call omp_unset_lock( psi_ref_lock(i_I) )
enddo
@ -784,7 +784,7 @@ end function
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.5.d-5) then
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)
contrib2_s2 = contrib_s2 / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
!$OMP ATOMIC
@ -895,7 +895,7 @@ END_PROVIDER
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
if(ok) cycle
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
if(dabs(psi_ref_coef(II,i_state)).ge.1.d-3) then
contrib2 = contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
!$OMP ATOMIC
delta_sub_ii(II,i_state) -= contrib2