! --- BEGIN_PROVIDER [double precision, ao_one_e_integrals_tc_tot, (ao_num,ao_num)] implicit none integer :: i, j ao_one_e_integrals_tc_tot = ao_one_e_integrals !provide j1b_type !if( (j1b_type .eq. 1) .or. (j1b_type .eq. 2) ) then ! ! print *, ' do things properly !' ! stop ! !do i = 1, ao_num ! ! do j = 1, ao_num ! ! ao_one_e_integrals_tc_tot(j,i) += ( j1b_gauss_hermI (j,i) & ! ! + j1b_gauss_hermII (j,i) & ! ! + j1b_gauss_nonherm(j,i) ) ! ! enddo ! !enddo !endif END_PROVIDER ! --- BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_one_e, (mo_num, mo_num)] BEGIN_DOC ! ! mo_bi_ortho_tc_one_e(k,i) = ! END_DOC implicit none call ao_to_mo_bi_ortho(ao_one_e_integrals_tc_tot, ao_num, mo_bi_ortho_tc_one_e, mo_num) END_PROVIDER ! --- BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_x , (mo_num,mo_num)] &BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_y , (mo_num,mo_num)] &BEGIN_PROVIDER [double precision, mo_bi_orth_bipole_z , (mo_num,mo_num)] BEGIN_DOC ! array of the integrals of Left MO_i * x Right MO_j ! array of the integrals of Left MO_i * y Right MO_j ! array of the integrals of Left MO_i * z Right MO_j END_DOC implicit none call ao_to_mo_bi_ortho( & ao_dipole_x, & size(ao_dipole_x,1), & mo_bi_orth_bipole_x, & size(mo_bi_orth_bipole_x,1) & ) call ao_to_mo_bi_ortho( & ao_dipole_y, & size(ao_dipole_y,1), & mo_bi_orth_bipole_y, & size(mo_bi_orth_bipole_y,1) & ) call ao_to_mo_bi_ortho( & ao_dipole_z, & size(ao_dipole_z,1), & mo_bi_orth_bipole_z, & size(mo_bi_orth_bipole_z,1) & ) END_PROVIDER