use bitmasks BEGIN_PROVIDER [ integer, N_int ] implicit none include 'utils/constants.include.F' BEGIN_DOC ! Number of 64-bit integers needed to represent determinants as binary strings END_DOC N_int = (mo_num-1)/bit_kind_size + 1 call write_int(6,N_int, 'N_int') if (N_int > N_int_max) then stop 'N_int > N_int_max' endif END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ] implicit none BEGIN_DOC ! Bitmask to include all possible MOs END_DOC integer :: i,j,k k=0 do j=1,N_int full_ijkl_bitmask(j) = 0_bit_kind do i=0,bit_kind_size-1 k=k+1 if (mo_class(k) /= 'Deleted') then full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i) endif if (k == mo_num) exit enddo enddo END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ] implicit none integer :: i do i=1,N_int full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i) full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i) full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i) full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i) enddo END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ] implicit none integer :: i do i=1,N_int core_inact_act_bitmask_4(i,1) = reunion_of_core_inact_act_bitmask(i,1) core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1) core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1) core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1) enddo END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask_4, (N_int,4) ] implicit none integer :: i do i=1,N_int virt_bitmask_4(i,1) = virt_bitmask(i,1) virt_bitmask_4(i,2) = virt_bitmask(i,1) virt_bitmask_4(i,3) = virt_bitmask(i,1) virt_bitmask_4(i,4) = virt_bitmask(i,1) enddo END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)] implicit none BEGIN_DOC ! Hartree Fock bit mask END_DOC integer :: i,j,n integer :: occ(elec_alpha_num) HF_bitmask = 0_bit_kind if (is_complex) then integer :: kpt,korb kpt=1 korb=1 do i=1,elec_alpha_num occ(i) = korb + (kpt-1) * mo_num_per_kpt kpt += 1 if (kpt > kpt_num) then kpt = 1 korb += 1 endif enddo else do i=1,elec_alpha_num occ(i) = i enddo endif call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int) ! elec_alpha_num <= elec_beta_num, so occ is already OK. call list_to_bitstring( HF_bitmask(1,2), occ, elec_beta_num, N_int) END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)] implicit none BEGIN_DOC ! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask END_DOC ref_bitmask = HF_bitmask END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6) ] implicit none BEGIN_DOC ! Bitmasks for generator determinants. ! (N_int, alpha/beta, hole/particle, generator). ! ! 3rd index is : ! ! * 1 : hole for single exc ! ! * 2 : particle for single exc ! ! * 3 : hole for 1st exc of double ! ! * 4 : particle for 1st exc of double ! ! * 5 : hole for 2nd exc of double ! ! * 6 : particle for 2nd exc of double ! END_DOC logical :: exists PROVIDE ezfio_filename full_ijkl_bitmask integer :: ispin, i do ispin=1,2 do i=1,N_int generators_bitmask(i,ispin,s_hole ) = reunion_of_inact_act_bitmask(i,ispin) generators_bitmask(i,ispin,s_part ) = reunion_of_act_virt_bitmask(i,ispin) generators_bitmask(i,ispin,d_hole1) = reunion_of_inact_act_bitmask(i,ispin) generators_bitmask(i,ispin,d_part1) = reunion_of_act_virt_bitmask(i,ispin) generators_bitmask(i,ispin,d_hole2) = reunion_of_inact_act_bitmask(i,ispin) generators_bitmask(i,ispin,d_part2) = reunion_of_act_virt_bitmask(i,ispin) enddo enddo END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)] implicit none BEGIN_DOC ! Reunion of the core and inactive and virtual bitmasks END_DOC integer :: i do i = 1, N_int reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1)) reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2)) enddo END_PROVIDER BEGIN_PROVIDER [integer(bit_kind), reunion_of_inact_act_bitmask, (N_int,2)] implicit none BEGIN_DOC ! Reunion of the inactive and active bitmasks END_DOC integer :: i,j do i = 1, N_int reunion_of_inact_act_bitmask(i,1) = ior(inact_bitmask(i,1),act_bitmask(i,1)) reunion_of_inact_act_bitmask(i,2) = ior(inact_bitmask(i,2),act_bitmask(i,2)) enddo END_PROVIDER BEGIN_PROVIDER [integer(bit_kind), reunion_of_act_virt_bitmask, (N_int,2)] implicit none BEGIN_DOC ! Reunion of the inactive and active bitmasks END_DOC integer :: i,j do i = 1, N_int reunion_of_act_virt_bitmask(i,1) = ior(virt_bitmask(i,1),act_bitmask(i,1)) reunion_of_act_virt_bitmask(i,2) = ior(virt_bitmask(i,2),act_bitmask(i,2)) enddo END_PROVIDER BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)] implicit none BEGIN_DOC ! Reunion of the core, inactive and active bitmasks END_DOC integer :: i,j do i = 1, N_int reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1)) reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2)) enddo END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)] implicit none BEGIN_DOC ! Reunion of the inactive, active and virtual bitmasks END_DOC integer :: i,j do i = 1, N_int reunion_of_bitmask(i,1) = ior(ior(act_bitmask(i,1),inact_bitmask(i,1)),virt_bitmask(i,1)) reunion_of_bitmask(i,2) = ior(ior(act_bitmask(i,2),inact_bitmask(i,2)),virt_bitmask(i,2)) enddo END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)] &BEGIN_PROVIDER [ integer(bit_kind), core_inact_virt_bitmask, (N_int,2)] implicit none BEGIN_DOC ! Reunion of the inactive and virtual bitmasks END_DOC integer :: i,j do i = 1, N_int inact_virt_bitmask(i,1) = ior(inact_bitmask(i,1),virt_bitmask(i,1)) inact_virt_bitmask(i,2) = ior(inact_bitmask(i,2),virt_bitmask(i,2)) core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1)) core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2)) enddo END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)] implicit none BEGIN_DOC ! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask END_DOC integer :: i unpaired_alpha_electrons = 0_bit_kind do i = 1, N_int unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2)) enddo END_PROVIDER BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)] implicit none integer :: i,j do i = 1, N_int closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),act_bitmask(i,1)) closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),act_bitmask(i,2)) enddo END_PROVIDER !============================================! ! ! ! kpts ! ! ! !============================================! !BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ] ! implicit none ! BEGIN_DOC ! ! Bitmask to include all possible MOs ! END_DOC ! ! integer :: i,j,k ! k=0 ! do j=1,N_int ! full_ijkl_bitmask(j) = 0_bit_kind ! do i=0,bit_kind_size-1 ! k=k+1 ! if (mo_class(k) /= 'Deleted') then ! full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i) ! endif ! if (k == mo_num) exit ! enddo ! enddo !END_PROVIDER ! !BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ] ! implicit none ! integer :: i ! do i=1,N_int ! full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i) ! full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i) ! full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i) ! full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i) ! enddo !END_PROVIDER ! !BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ] ! implicit none ! integer :: i ! do i=1,N_int ! core_inact_act_bitmask_4(i,1) = reunion_of_core_inact_act_bitmask(i,1) ! core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1) ! core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1) ! core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1) ! enddo !END_PROVIDER ! !BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask_4, (N_int,4) ] ! implicit none ! integer :: i ! do i=1,N_int ! virt_bitmask_4(i,1) = virt_bitmask(i,1) ! virt_bitmask_4(i,2) = virt_bitmask(i,1) ! virt_bitmask_4(i,3) = virt_bitmask(i,1) ! virt_bitmask_4(i,4) = virt_bitmask(i,1) ! enddo !END_PROVIDER ! ! ! ! BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask_kpts, (N_int,2,kpt_num)] implicit none BEGIN_DOC ! Hartree Fock bit mask END_DOC integer :: i,k hf_bitmask_kpts = 0_bit_kind do k=1,kpt_num do i=1,N_int hf_bitmask_kpts(i,1,k) = iand(hf_bitmask(i,1),kpts_bitmask(i,k)) hf_bitmask_kpts(i,2,k) = iand(hf_bitmask(i,2),kpts_bitmask(i,k)) enddo enddo END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask_kpts, (N_int,2,kpt_num)] implicit none BEGIN_DOC ! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask END_DOC ref_bitmask_kpts = HF_bitmask_kpts END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_kpts, (N_int,2,6,kpt_num) ] implicit none BEGIN_DOC ! Bitmasks for generator determinants. ! (N_int, alpha/beta, hole/particle, generator). ! ! 3rd index is : ! ! * 1 : hole for single exc ! ! * 2 : particle for single exc ! ! * 3 : hole for 1st exc of double ! ! * 4 : particle for 1st exc of double ! ! * 5 : hole for 2nd exc of double ! ! * 6 : particle for 2nd exc of double ! END_DOC logical :: exists PROVIDE ezfio_filename full_ijkl_bitmask integer :: ispin, i, k do k=1,kpt_num do ispin=1,2 do i=1,N_int generators_bitmask_kpts(i,ispin,s_hole ,k) = reunion_of_inact_act_bitmask_kpts(i,ispin,k) generators_bitmask_kpts(i,ispin,s_part ,k) = reunion_of_act_virt_bitmask_kpts(i,ispin,k) generators_bitmask_kpts(i,ispin,d_hole1,k) = reunion_of_inact_act_bitmask_kpts(i,ispin,k) generators_bitmask_kpts(i,ispin,d_part1,k) = reunion_of_act_virt_bitmask_kpts(i,ispin,k) generators_bitmask_kpts(i,ispin,d_hole2,k) = reunion_of_inact_act_bitmask_kpts(i,ispin,k) generators_bitmask_kpts(i,ispin,d_part2,k) = reunion_of_act_virt_bitmask_kpts(i,ispin,k) enddo enddo enddo END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask_kpts, (N_int,2,kpt_num)] implicit none BEGIN_DOC ! Reunion of the core and inactive and virtual bitmasks END_DOC integer :: i,k do k=1,kpt_num do i = 1, N_int reunion_of_core_inact_bitmask_kpts(i,1,k) = ior(core_bitmask_kpts(i,1,k),inact_bitmask_kpts(i,1,k)) reunion_of_core_inact_bitmask_kpts(i,2,k) = ior(core_bitmask_kpts(i,2,k),inact_bitmask_kpts(i,2,k)) enddo enddo END_PROVIDER BEGIN_PROVIDER [integer(bit_kind), reunion_of_inact_act_bitmask_kpts, (N_int,2,kpt_num)] implicit none BEGIN_DOC ! Reunion of the inactive and active bitmasks END_DOC integer :: i,k do k=1,kpt_num do i = 1, N_int reunion_of_inact_act_bitmask_kpts(i,1,k) = ior(inact_bitmask_kpts(i,1,k),act_bitmask_kpts(i,1,k)) reunion_of_inact_act_bitmask_kpts(i,2,k) = ior(inact_bitmask_kpts(i,2,k),act_bitmask_kpts(i,2,k)) enddo enddo END_PROVIDER BEGIN_PROVIDER [integer(bit_kind), reunion_of_act_virt_bitmask_kpts, (N_int,2,kpt_num)] implicit none BEGIN_DOC ! Reunion of the inactive and active bitmasks END_DOC integer :: i,k do k=1,kpt_num do i = 1, N_int reunion_of_act_virt_bitmask_kpts(i,1,k) = ior(virt_bitmask_kpts(i,1,k),act_bitmask_kpts(i,1,k)) reunion_of_act_virt_bitmask_kpts(i,2,k) = ior(virt_bitmask_kpts(i,2,k),act_bitmask_kpts(i,2,k)) enddo enddo END_PROVIDER BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask_kpts, (N_int,2,kpt_num)] implicit none BEGIN_DOC ! Reunion of the core, inactive and active bitmasks END_DOC integer :: i,k do k=1,kpt_num do i = 1, N_int reunion_of_core_inact_act_bitmask_kpts(i,1,k) = ior(reunion_of_core_inact_bitmask_kpts(i,1,k),act_bitmask_kpts(i,1,k)) reunion_of_core_inact_act_bitmask_kpts(i,2,k) = ior(reunion_of_core_inact_bitmask_kpts(i,2,k),act_bitmask_kpts(i,2,k)) enddo enddo END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask_kpts, (N_int,2,kpt_num)] implicit none BEGIN_DOC ! Reunion of the inactive, active and virtual bitmasks END_DOC integer :: i,k do k=1,kpt_num do i = 1, N_int reunion_of_bitmask_kpts(i,1,k) = ior(ior(act_bitmask_kpts(i,1,k),inact_bitmask_kpts(i,1,k)),virt_bitmask_kpts(i,1,k)) reunion_of_bitmask_kpts(i,2,k) = ior(ior(act_bitmask_kpts(i,2,k),inact_bitmask_kpts(i,2,k)),virt_bitmask_kpts(i,2,k)) enddo enddo END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask_kpts, (N_int,2,kpt_num)] &BEGIN_PROVIDER [ integer(bit_kind), core_inact_virt_bitmask_kpts, (N_int,2,kpt_num)] implicit none BEGIN_DOC ! Reunion of the inactive and virtual bitmasks END_DOC integer :: i,k do k=1,kpt_num do i = 1, N_int inact_virt_bitmask_kpts(i,1,k) = ior(inact_bitmask_kpts(i,1,k),virt_bitmask_kpts(i,1,k)) inact_virt_bitmask_kpts(i,2,k) = ior(inact_bitmask_kpts(i,2,k),virt_bitmask_kpts(i,2,k)) core_inact_virt_bitmask_kpts(i,1,k) = ior(core_bitmask_kpts(i,1,k),inact_virt_bitmask_kpts(i,1,k)) core_inact_virt_bitmask_kpts(i,2,k) = ior(core_bitmask_kpts(i,2,k),inact_virt_bitmask_kpts(i,2,k)) enddo enddo END_PROVIDER BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons_kpts, (N_int,kpt_num)] implicit none BEGIN_DOC ! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask END_DOC integer :: i,k unpaired_alpha_electrons_kpts = 0_bit_kind do k = 1, kpt_num do i = 1, N_int unpaired_alpha_electrons_kpts(i,k) = xor(HF_bitmask_kpts(i,1,k),HF_bitmask_kpts(i,2,k)) enddo enddo END_PROVIDER BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask_kpts, (N_int,2,kpt_num)] implicit none integer :: i,k closed_shell_ref_bitmask_kpts = 0_bit_kind do k=1,kpt_num do i = 1, N_int closed_shell_ref_bitmask_kpts(i,1,k) = ior(ref_bitmask_kpts(i,1,k),act_bitmask_kpts(i,1,k)) closed_shell_ref_bitmask_kpts(i,2,k) = ior(ref_bitmask_kpts(i,2,k),act_bitmask_kpts(i,2,k)) enddo enddo END_PROVIDER