BEGIN_PROVIDER [ double precision, ao_one_e_integrals,(ao_num,ao_num)] &BEGIN_PROVIDER [ double precision, ao_one_e_integrals_diag,(ao_num)] implicit none integer :: i,j,n,l BEGIN_DOC ! One-electron Hamiltonian in the |AO| basis. END_DOC IF (read_ao_one_e_integrals) THEN call ezfio_get_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals) ELSE ao_one_e_integrals = ao_integrals_n_e + ao_kinetic_integrals ENDIF DO j = 1, ao_num ao_one_e_integrals_diag(j) = ao_one_e_integrals(j,j) ENDDO IF (write_ao_one_e_integrals) THEN call ezfio_set_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals) print *, 'AO one-e integrals written to disk' ENDIF END_PROVIDER BEGIN_PROVIDER [ double precision, ao_one_e_integrals_imag,(ao_num,ao_num)] implicit none integer :: i,j,n,l BEGIN_DOC ! One-electron Hamiltonian in the |AO| basis. END_DOC IF (read_ao_one_e_integrals) THEN call ezfio_get_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals_imag) ELSE print *, irp_here, ': Not yet implemented' stop -1 ENDIF IF (write_ao_one_e_integrals) THEN call ezfio_set_ao_one_e_ints_ao_one_e_integrals(ao_one_e_integrals_imag) print *, 'AO one-e integrals written to disk' ENDIF END_PROVIDER BEGIN_PROVIDER [ double precision, ao_one_e_integrals_from_mo, (ao_num, ao_num)] implicit none BEGIN_DOC ! Integrals of the one e hamiltonian obtained from the integrals on the MO basis ! ! WARNING : this is equal to ao_one_e_integrals only if the AO and MO basis have the same number of functions END_DOC call mo_to_ao(mo_one_e_integrals,mo_num,ao_one_e_integrals_from_mo,ao_num) END_PROVIDER