diff --git a/src/mo_one_e_ints/kin_mo_ints_cplx.irp.f b/src/mo_one_e_ints/kin_mo_ints_cplx.irp.f index f8c790b8..511ccc78 100644 --- a/src/mo_one_e_ints/kin_mo_ints_cplx.irp.f +++ b/src/mo_one_e_ints/kin_mo_ints_cplx.irp.f @@ -5,10 +5,12 @@ BEGIN_PROVIDER [complex*16, mo_kinetic_integrals_complex, (mo_num,mo_num)] END_DOC integer :: i,j + print *, 'Providing MO kinetic integrals' if (read_mo_integrals_kinetic) then call ezfio_get_mo_one_e_ints_mo_integrals_kinetic_complex(mo_kinetic_integrals_complex) print *, 'MO kinetic integrals read from disk' else + print *, 'Providing MO kinetic integrals from AO kinetic integrals' call ao_to_mo_complex( & ao_kinetic_integrals_complex, & size(ao_kinetic_integrals_complex,1), & diff --git a/src/mo_one_e_ints/mo_one_e_ints_cplx.irp.f b/src/mo_one_e_ints/mo_one_e_ints_cplx.irp.f index de1fbb36..d4546af7 100644 --- a/src/mo_one_e_ints/mo_one_e_ints_cplx.irp.f +++ b/src/mo_one_e_ints/mo_one_e_ints_cplx.irp.f @@ -12,7 +12,7 @@ BEGIN_PROVIDER [ complex*16, mo_one_e_integrals_complex,(mo_num,mo_num)] ELSE mo_one_e_integrals_complex = mo_integrals_n_e_complex + mo_kinetic_integrals_complex - IF (DO_PSEUDO) THEN + IF (do_pseudo) THEN mo_one_e_integrals_complex += mo_pseudo_integrals_complex ENDIF @@ -22,6 +22,7 @@ BEGIN_PROVIDER [ complex*16, mo_one_e_integrals_complex,(mo_num,mo_num)] call ezfio_set_mo_one_e_ints_mo_one_e_integrals_complex(mo_one_e_integrals_complex) print *, 'MO one-e integrals written to disk' ENDIF + print*,'Provided the one-electron integrals' END_PROVIDER diff --git a/src/mo_one_e_ints/pot_mo_ints_cplx.irp.f b/src/mo_one_e_ints/pot_mo_ints_cplx.irp.f index b1972b11..8f9c1660 100644 --- a/src/mo_one_e_ints/pot_mo_ints_cplx.irp.f +++ b/src/mo_one_e_ints/pot_mo_ints_cplx.irp.f @@ -4,11 +4,13 @@ BEGIN_PROVIDER [complex*16, mo_integrals_n_e_complex, (mo_num,mo_num)] ! Kinetic energy integrals in the MO basis END_DOC integer :: i,j - + + print *, 'Providing MO N-e integrals' if (read_mo_integrals_e_n) then call ezfio_get_mo_one_e_ints_mo_integrals_e_n_complex(mo_integrals_n_e_complex) print *, 'MO N-e integrals read from disk' else + print *, 'Providing MO N-e integrals from AO N-e integrals' call ao_to_mo_complex( & ao_integrals_n_e_complex, & size(ao_integrals_n_e_complex,1), &