diff --git a/plugins/read_integral/read_integrals_mo.irp.f b/plugins/read_integral/read_integrals_mo.irp.f index e9868e56..1c87b277 100644 --- a/plugins/read_integral/read_integrals_mo.irp.f +++ b/plugins/read_integral/read_integrals_mo.irp.f @@ -1,4 +1,6 @@ program print_integrals + PROVIDE ezfio_filename + call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("None") call run end @@ -18,9 +20,10 @@ subroutine run real(integral_kind), allocatable :: buffer_values(:) integer(key_kind) :: key - call ezfio_set_mo_basis_mo_tot_num(mo_tot_num) + call ezfio_get_mo_basis_mo_tot_num(mo_tot_num) allocate (A(mo_tot_num_align,mo_tot_num)) + A = 0.d0 iunit = getunitandopen('kinetic_mo','r') do @@ -41,6 +44,10 @@ subroutine run close(iunit) call write_one_e_integrals('mo_ne_integral', A, size(A,1), size(A,2)) + call write_one_e_integrals('mo_pseudo_integral', mo_pseudo_integral,& + size(mo_pseudo_integral,1), size(mo_pseudo_integral,2)) + + call ezfio_set_integrals_monoelec_disk_access_mo_one_integrals("Read") allocate(buffer_i(mo_tot_num**4), buffer_values(mo_tot_num**4)) @@ -56,7 +63,7 @@ subroutine run 13 continue close(iunit) - call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values) + call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_values,0.d0) call map_sort(mo_integrals_map) diff --git a/src/Integrals_Bielec/map_integrals.irp.f b/src/Integrals_Bielec/map_integrals.irp.f index 82b89f22..190615c3 100644 --- a/src/Integrals_Bielec/map_integrals.irp.f +++ b/src/Integrals_Bielec/map_integrals.irp.f @@ -294,7 +294,7 @@ BEGIN_PROVIDER [ type(map_type), mo_integrals_map ] call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,key_max) sze = key_max call map_init(mo_integrals_map,sze) - print*, 'MO map initialized' + print*, 'MO map initialized: ', sze END_PROVIDER subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values)