BEGIN_PROVIDER [ double precision, ref_bitmask_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_one_e_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_kinetic_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_n_e_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_two_e_energy ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_ab ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_bb ] &BEGIN_PROVIDER [ double precision, ref_bitmask_energy_aa ] 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 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) ref_bitmask_energy = 0.d0 ref_bitmask_one_e_energy = 0.d0 ref_bitmask_kinetic_energy = 0.d0 ref_bitmask_n_e_energy = 0.d0 ref_bitmask_two_e_energy = 0.d0 do i = 1, elec_beta_num ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) + mo_one_e_integrals(occ(i,2),occ(i,2)) ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) + mo_kinetic_integrals(occ(i,2),occ(i,2)) ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) + mo_integrals_n_e(occ(i,2),occ(i,2)) enddo do i = elec_beta_num+1,elec_alpha_num ref_bitmask_energy += mo_one_e_integrals(occ(i,1),occ(i,1)) ref_bitmask_kinetic_energy += mo_kinetic_integrals(occ(i,1),occ(i,1)) ref_bitmask_n_e_energy += mo_integrals_n_e(occ(i,1),occ(i,1)) enddo do j= 1, elec_alpha_num do i = j+1, elec_alpha_num ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1)) ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1)) enddo enddo do j= 1, elec_beta_num do i = j+1, elec_beta_num ref_bitmask_two_e_energy += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2)) ref_bitmask_energy += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2)) enddo do i= 1, elec_alpha_num ref_bitmask_two_e_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2)) ref_bitmask_energy += mo_two_e_integrals_jj(occ(i,1),occ(j,2)) enddo enddo ref_bitmask_one_e_energy = ref_bitmask_kinetic_energy + ref_bitmask_n_e_energy ref_bitmask_energy_ab = 0.d0 do i = 1, elec_alpha_num do j = 1, elec_beta_num ref_bitmask_energy_ab += mo_two_e_integrals_jj(occ(i,1),occ(j,2)) enddo enddo ref_bitmask_energy_aa = 0.d0 do i = 1, elec_alpha_num do j = 1, elec_alpha_num ref_bitmask_energy_aa += mo_two_e_integrals_jj_anti(occ(i,1),occ(j,1)) enddo enddo ref_bitmask_energy_aa = ref_bitmask_energy_aa * 0.5d0 ref_bitmask_energy_bb = 0.d0 do i = 1, elec_beta_num do j = 1, elec_beta_num ref_bitmask_energy_bb += mo_two_e_integrals_jj_anti(occ(i,2),occ(j,2)) enddo enddo ref_bitmask_energy_bb = ref_bitmask_energy_bb * 0.5d0 END_PROVIDER