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Changed symmetrization of H_mrcc

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This commit is contained in:
Anthony Scemama 2016-11-21 23:17:43 +01:00
parent c11dfed16b
commit 94d7aed238
2 changed files with 34 additions and 15 deletions
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5
plugins/MRCC_Utils/mrcc_utils.irp.f
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@ -953,17 +953,14 @@ BEGIN_PROVIDER [ double precision, dij, (N_det_ref, N_det_non_ref, N_states) ]
integer :: s,i,j
double precision, external :: get_dij_index
print *, "computing amplitudes..."
!$OMP PARALLEL DEFAULT(shared) PRIVATE(s,i,j)
do s=1, N_states
!$OMP DO
do i=1, N_det_non_ref
do j=1, N_det_ref
!DIR$ FORCEINLINE
dij(j, i, s) = get_dij_index(j, i, s, N_int)
end do
end do
!$OMP END DO
end do
!$OMP END PARALLEL
print *, "done computing amplitudes"
END_PROVIDER

44
plugins/mrcepa0/dressing.irp.f
View File

@ -18,7 +18,8 @@ use bitmasks
delta_ii_mrcc = 0d0
delta_ij_s2_mrcc = 0d0
delta_ii_s2_mrcc = 0d0
print *, "Dij", dij(1,1,1)
PROVIDE dij
print *, "Dij", dij(1,1,1:N_states)
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) &
@ -300,22 +301,22 @@ 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.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
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
@ -350,6 +351,27 @@ end
enddo
end do
end do
! =-=-= BEGIN STATE AVERAGE
! do i = 1, N_det_ref
! delta_ii(:,i)= delta_ii_mrcc(1,i)
! delta_ii_s2(:,i)= delta_ii_s2_mrcc(1,i)
! do i_state = 2, N_states
! delta_ii(:,i) += delta_ii_mrcc(i_state,i)
! delta_ii_s2(:,i) += delta_ii_s2_mrcc(i_state,i)
! enddo
! do j = 1, N_det_non_ref
! delta_ij(:,j,i) = delta_ij_mrcc(1,j,i)
! delta_ij_s2(:,j,i) = delta_ij_s2_mrcc(1,j,i)
! do i_state = 2, N_states
! delta_ij(:,j,i) += delta_ij_mrcc(i_state,j,i)
! delta_ij_s2(:,j,i) += delta_ij_s2_mrcc(i_state,j,i)
! enddo
! end do
! end do
! delta_ij = delta_ij * (1.d0/dble(N_states))
! delta_ii = delta_ii * (1.d0/dble(N_states))
! =-=-= END STATE AVERAGE
!
! do i = 1, N_det_ref
! delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_sub_ii(i,i_state)