BEGIN_PROVIDER [ double precision, mono_elec_ref_bitmask_energy ] &BEGIN_PROVIDER [ double precision, kinetic_ref_bitmask_energy ] &BEGIN_PROVIDER [ double precision, nucl_elec_ref_bitmask_energy ] &BEGIN_PROVIDER [ double precision, bi_elec_ref_bitmask_energy ] use bitmasks implicit none BEGIN_DOC ! Energy of the reference bitmask used in Slater rules END_DOC integer :: occ(N_int*bit_kind_size,2) integer :: i,j PROVIDE mo_mono_elec_integral call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int) call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int) mono_elec_ref_bitmask_energy = 0.d0 kinetic_ref_bitmask_energy = 0.d0 nucl_elec_ref_bitmask_energy = 0.d0 bi_elec_ref_bitmask_energy = 0.d0 do i = 1, elec_beta_num kinetic_ref_bitmask_energy += mo_kinetic_integral(occ(i,1),occ(i,1)) + mo_kinetic_integral(occ(i,2),occ(i,2)) nucl_elec_ref_bitmask_energy += mo_nucl_elec_integral(occ(i,1),occ(i,1)) + mo_nucl_elec_integral(occ(i,2),occ(i,2)) enddo do i = elec_beta_num+1,elec_alpha_num kinetic_ref_bitmask_energy += mo_kinetic_integral(occ(i,1),occ(i,1)) nucl_elec_ref_bitmask_energy += mo_nucl_elec_integral(occ(i,1),occ(i,1)) enddo do j= 1, elec_alpha_num do i = j+1, elec_alpha_num bi_elec_ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,1),occ(j,1)) enddo enddo do j= 1, elec_beta_num do i = j+1, elec_beta_num bi_elec_ref_bitmask_energy += mo_bielec_integral_jj_anti(occ(i,2),occ(j,2)) enddo do i= 1, elec_alpha_num bi_elec_ref_bitmask_energy += mo_bielec_integral_jj(occ(i,1),occ(j,2)) enddo enddo mono_elec_ref_bitmask_energy = kinetic_ref_bitmask_energy + nucl_elec_ref_bitmask_energy END_PROVIDER BEGIN_PROVIDER [ double precision, ref_bitmask_energy ] use bitmasks implicit none BEGIN_DOC ! Energy of the reference bitmask used in Slater rules END_DOC integer :: i,j ref_bitmask_energy = 0.d0 do j=1,ao_num do i=1,ao_num ref_bitmask_energy += 0.5d0 * ( & (ao_mono_elec_integral(i,j) + Fock_matrix_alpha_ao(i,j) ) * HF_density_matrix_ao_alpha(i,j) + & (ao_mono_elec_integral(i,j) + Fock_matrix_beta_ao (i,j) ) * HF_density_matrix_ao_beta (i,j) ) enddo enddo END_PROVIDER