BEGIN_PROVIDER [complex*16, mo_pseudo_integrals_complex, (mo_num,mo_num)] implicit none BEGIN_DOC ! Pseudopotential integrals in |MO| basis END_DOC integer :: i,j if (read_mo_integrals_pseudo) then call ezfio_get_mo_one_e_ints_mo_integrals_pseudo_complex(mo_pseudo_integrals_complex) print *, 'MO pseudopotential integrals read from disk' else if (do_pseudo) then call ao_to_mo_complex( & ao_pseudo_integrals_complex, & size(ao_pseudo_integrals_complex,1), & mo_pseudo_integrals_complex, & size(mo_pseudo_integrals_complex,1) & ) else mo_pseudo_integrals_complex = (0.d0,0.d0) endif if (write_mo_integrals_pseudo) then call ezfio_set_mo_one_e_ints_mo_integrals_pseudo_complex(mo_pseudo_integrals_complex) print *, 'MO pseudopotential integrals written to disk' endif END_PROVIDER !============================================! ! ! ! kpts ! ! ! !============================================! BEGIN_PROVIDER [complex*16, mo_pseudo_integrals_kpts, (mo_num_per_kpt,mo_num_per_kpt,kpt_num)] implicit none BEGIN_DOC ! Pseudopotential integrals in |MO| basis END_DOC integer :: i,j if (read_mo_integrals_pseudo) then call ezfio_get_mo_one_e_ints_mo_integrals_pseudo_kpts(mo_pseudo_integrals_kpts) print *, 'MO pseudopotential integrals read from disk' else if (do_pseudo) then call ao_to_mo_kpts( & ao_pseudo_integrals_kpts, & size(ao_pseudo_integrals_kpts,1), & mo_pseudo_integrals_kpts, & size(mo_pseudo_integrals_kpts,1) & ) else mo_pseudo_integrals_kpts = (0.d0,0.d0) endif if (write_mo_integrals_pseudo) then call ezfio_set_mo_one_e_ints_mo_integrals_pseudo_kpts(mo_pseudo_integrals_kpts) print *, 'MO pseudopotential integrals written to disk' endif END_PROVIDER