diff --git a/devel/sr_correction/energy_mu.irp.f b/devel/sr_correction/energy_mu.irp.f index 2f105d4..56da4ab 100644 --- a/devel/sr_correction/energy_mu.irp.f +++ b/devel/sr_correction/energy_mu.irp.f @@ -24,6 +24,7 @@ BEGIN_PROVIDER [ double precision, W_mu, (mo_num, mo_num, mo_num, mo_num) ] END_DOC integer :: i,j,k,l + integer :: ii,jj,kk,ll do l=1,mo_num do k=1,mo_num do j=1,mo_num @@ -34,6 +35,14 @@ BEGIN_PROVIDER [ double precision, W_mu, (mo_num, mo_num, mo_num, mo_num) ] enddo enddo enddo + + do ii=1,n_core_orb + i = list_core(ii) + W_mu(i,:,:,:) = W_bar_mu0(i,:,:,:) + W_mu(:,i,:,:) = W_bar_mu0(:,i,:,:) + W_mu(:,:,i,:) = W_bar_mu0(:,:,i,:) + W_mu(:,:,:,i) = W_bar_mu0(:,:,:,i) + enddo END_PROVIDER BEGIN_PROVIDER [ double precision, W_bar_mu, (mo_num, mo_num, mo_num, mo_num) ] @@ -47,8 +56,7 @@ BEGIN_PROVIDER [ double precision, W_bar_mu, (mo_num, mo_num, mo_num, mo_num) ] do k=1,mo_num do j=1,mo_num do i=1,mo_num - double precision, external :: mo_two_e_integral - W_bar_mu(i,j,k,l) = mo_two_e_integral(i,j,k,l) - W_mu(i,j,k,l) + W_bar_mu(i,j,k,l) = W_bar_mu0(i,j,k,l) - W_mu(i,j,k,l) enddo enddo enddo