diff --git a/plugins/local/ao_extra_basis/EZFIO.cfg b/plugins/local/ao_extra_basis/EZFIO.cfg index 8841c194..79b37bf0 100644 --- a/plugins/local/ao_extra_basis/EZFIO.cfg +++ b/plugins/local/ao_extra_basis/EZFIO.cfg @@ -94,7 +94,7 @@ interface: ezfio, provider [ao_extra_one_e_dm] type: double precision doc: reduced density matrix on the ao extra basis -size: (ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_num) +size: (ao_extra_basis.ao_extra_num,ao_extra_basis.ao_extra_num,1) interface: ezfio, provider [ao_extra_center] diff --git a/plugins/local/ao_extra_basis/density_extra.irp.f b/plugins/local/ao_extra_basis/density_extra.irp.f index 5d6492e3..fa215466 100644 --- a/plugins/local/ao_extra_basis/density_extra.irp.f +++ b/plugins/local/ao_extra_basis/density_extra.irp.f @@ -14,7 +14,7 @@ BEGIN_PROVIDER [ double precision, effective_ao_extra_dm, (ao_extra_num, ao_extr integer :: i,j do i = 1, ao_extra_num do j = 1, ao_extra_num - effective_ao_extra_dm(j,i) = ao_extra_one_e_dm(j,i) * ao_extra_coef_normalized(j,1) * ao_extra_coef_normalized(i,1) & + effective_ao_extra_dm(j,i) = ao_extra_one_e_dm(j,i,1) * ao_extra_coef_normalized(j,1) * ao_extra_coef_normalized(i,1) & * inv_pi_gamma_pq_3_2_ao_extra(j,i) * E_pq_ao_extra(j,i) enddo enddo diff --git a/src/ao_extra_basis/density_extra.irp.f b/src/ao_extra_basis/density_extra.irp.f index fa215466..00c667d5 100644 --- a/src/ao_extra_basis/density_extra.irp.f +++ b/src/ao_extra_basis/density_extra.irp.f @@ -14,8 +14,10 @@ BEGIN_PROVIDER [ double precision, effective_ao_extra_dm, (ao_extra_num, ao_extr integer :: i,j do i = 1, ao_extra_num do j = 1, ao_extra_num - effective_ao_extra_dm(j,i) = ao_extra_one_e_dm(j,i,1) * ao_extra_coef_normalized(j,1) * ao_extra_coef_normalized(i,1) & - * inv_pi_gamma_pq_3_2_ao_extra(j,i) * E_pq_ao_extra(j,i) + ! it is assumed that you wish to take the ground state density and therefore the "1" last entry + effective_ao_extra_dm(j,i) = ao_extra_one_e_dm(j,i,1) & + * ao_extra_coef_normalized(j,1) * ao_extra_coef_normalized(i,1) & ! purely uncontracted 1s functions + * inv_pi_gamma_pq_3_2_ao_extra(j,i) * E_pq_ao_extra(j,i) ! normalization factors and other stuffs enddo enddo