527 lines
14 KiB
Fortran
527 lines
14 KiB
Fortran
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! ---
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BEGIN_PROVIDER [ double precision, ref_tc_energy_tot]
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&BEGIN_PROVIDER [ double precision, ref_tc_energy_1e]
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&BEGIN_PROVIDER [ double precision, ref_tc_energy_2e]
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&BEGIN_PROVIDER [ double precision, ref_tc_energy_3e]
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BEGIN_DOC
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!
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! Various component of the TC energy for the reference "HF" Slater determinant
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!
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END_DOC
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implicit none
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double precision :: hmono, htwoe, htot, hthree
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PROVIDE N_int
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PROVIDE HF_bitmask
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PROVIDE mo_l_coef mo_r_coef
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call diag_htilde_mu_mat_bi_ortho_slow(N_int, HF_bitmask, hmono, htwoe, htot)
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ref_tc_energy_1e = hmono
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ref_tc_energy_2e = htwoe
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if(three_body_h_tc) then
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call diag_htilde_three_body_ints_bi_ort_slow(N_int, HF_bitmask, hthree)
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ref_tc_energy_3e = hthree
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else
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ref_tc_energy_3e = 0.d0
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endif
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ref_tc_energy_tot = ref_tc_energy_1e + ref_tc_energy_2e + ref_tc_energy_3e + nuclear_repulsion
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if(noL_standard) then
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PROVIDE noL_0e
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ref_tc_energy_tot += noL_0e
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endif
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END_PROVIDER
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! ---
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subroutine diag_htilde_mu_mat_fock_bi_ortho(Nint, det_in, hmono, htwoe, hthree, htot)
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BEGIN_DOC
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!
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! Computes $\langle i|H|i \rangle$.
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!
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END_DOC
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implicit none
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: det_in(Nint,2)
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double precision, intent(out) :: hmono, htwoe, htot, hthree
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integer(bit_kind) :: hole(Nint,2)
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integer(bit_kind) :: particle(Nint,2)
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integer :: i, nexc(2), ispin
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integer :: occ_particle(Nint*bit_kind_size,2)
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integer :: occ_hole(Nint*bit_kind_size,2)
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integer(bit_kind) :: det_tmp(Nint,2)
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integer :: na, nb
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ASSERT (Nint > 0)
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ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
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ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
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nexc(1) = 0
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nexc(2) = 0
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do i = 1, Nint
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hole(i,1) = xor(det_in(i,1),ref_bitmask(i,1))
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hole(i,2) = xor(det_in(i,2),ref_bitmask(i,2))
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particle(i,1) = iand(hole(i,1),det_in(i,1))
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particle(i,2) = iand(hole(i,2),det_in(i,2))
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hole(i,1) = iand(hole(i,1),ref_bitmask(i,1))
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hole(i,2) = iand(hole(i,2),ref_bitmask(i,2))
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nexc(1) = nexc(1) + popcnt(hole(i,1))
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nexc(2) = nexc(2) + popcnt(hole(i,2))
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enddo
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if (nexc(1)+nexc(2) == 0) then
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hmono = ref_tc_energy_1e
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htwoe = ref_tc_energy_2e
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hthree = ref_tc_energy_3e
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htot = ref_tc_energy_tot
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return
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endif
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!call debug_det(det_in,Nint)
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integer :: tmp(2)
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(particle, occ_particle, tmp, Nint)
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ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
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ASSERT (tmp(2) == nexc(2)) ! Number of particle beta
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(hole, occ_hole, tmp, Nint)
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ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
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ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
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hmono = ref_tc_energy_1e
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htwoe = ref_tc_energy_2e
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hthree = ref_tc_energy_3e
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det_tmp = ref_bitmask
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do ispin = 1, 2
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na = elec_num_tab(ispin)
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nb = elec_num_tab(iand(ispin,1)+1)
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do i = 1, nexc(ispin)
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!DIR$ FORCEINLINE
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call ac_tc_operator(occ_particle(i,ispin), ispin, det_tmp, hmono, htwoe, hthree, Nint, na, nb)
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!DIR$ FORCEINLINE
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call a_tc_operator (occ_hole (i,ispin), ispin, det_tmp, hmono, htwoe, hthree, Nint, na, nb)
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enddo
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enddo
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htot = hmono + htwoe + hthree + nuclear_repulsion
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if(noL_standard) then
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PROVIDE noL_0e
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htot += noL_0e
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endif
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end
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! ---
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subroutine ac_tc_operator(iorb, ispin, key, hmono, htwoe, hthree, Nint, na, nb)
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BEGIN_DOC
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!
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! Routine that computes one- and two-body energy corresponding
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!
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! to the ADDITION of an electron in an orbital 'iorb' of spin 'ispin'
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!
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! onto a determinant 'key'.
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!
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! in output, the determinant key is changed by the ADDITION of that electron
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!
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! and the quantities hmono,htwoe,hthree are INCREMENTED
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!
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END_DOC
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use bitmasks
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implicit none
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integer, intent(in) :: iorb, ispin, Nint
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integer, intent(inout) :: na, nb
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integer(bit_kind), intent(inout) :: key(Nint,2)
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double precision, intent(inout) :: hmono, htwoe, hthree
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integer :: occ(Nint*bit_kind_size,2)
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integer :: other_spin
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integer :: k, l, i, jj, mm, j, m
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integer :: tmp(2)
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double precision :: direct_int, exchange_int
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if (iorb < 1) then
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print *, irp_here, ': iorb < 1'
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print *, iorb, mo_num
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stop -1
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endif
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if (iorb > mo_num) then
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print *, irp_here, ': iorb > mo_num'
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print *, iorb, mo_num
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stop -1
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endif
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ASSERT (ispin > 0)
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ASSERT (ispin < 3)
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ASSERT (Nint > 0)
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(key, occ, tmp, Nint)
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ASSERT (tmp(1) == elec_alpha_num)
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ASSERT (tmp(2) == elec_beta_num)
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k = shiftr(iorb-1,bit_kind_shift)+1
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ASSERT (k >0)
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l = iorb - shiftl(k-1,bit_kind_shift)-1
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ASSERT (l >= 0)
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key(k,ispin) = ibset(key(k,ispin),l)
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other_spin = iand(ispin,1)+1
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hmono = hmono + mo_bi_ortho_tc_one_e(iorb,iorb)
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! Same spin
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do i = 1, na
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htwoe = htwoe + mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
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enddo
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! Opposite spin
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do i = 1, nb
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htwoe = htwoe + mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
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enddo
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if(three_body_h_tc .and. (elec_num.gt.2) .and. three_e_3_idx_term) then
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!!!!! 3-e part
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!! same-spin/same-spin
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do j = 1, na
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jj = occ(j,ispin)
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do m = j+1, na
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mm = occ(m,ispin)
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hthree += three_e_diag_parrallel_spin_prov(mm,jj,iorb)
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enddo
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enddo
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!! same-spin/oposite-spin
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do j = 1, na
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jj = occ(j,ispin)
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do m = 1, nb
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mm = occ(m,other_spin)
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direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
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exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
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hthree += direct_int - exchange_int
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enddo
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enddo
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!! oposite-spin/opposite-spin
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do j = 1, nb
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jj = occ(j,other_spin)
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do m = j+1, nb
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mm = occ(m,other_spin)
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direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
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exchange_int = three_e_3_idx_exch23_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
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hthree += direct_int - exchange_int
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enddo
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enddo
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endif
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na = na + 1
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end
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! ---
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subroutine a_tc_operator(iorb, ispin, key, hmono, htwoe, hthree, Nint, na, nb)
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use bitmasks
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implicit none
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BEGIN_DOC
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!
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! Routine that computes one- and two-body energy corresponding
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!
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! to the REMOVAL of an electron in an orbital 'iorb' of spin 'ispin'
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!
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! onto a determinant 'key'.
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!
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! in output, the determinant key is changed by the REMOVAL of that electron
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!
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! and the quantities hmono,htwoe,hthree are INCREMENTED
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!
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END_DOC
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integer, intent(in) :: iorb, ispin, Nint
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integer, intent(inout) :: na, nb
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integer(bit_kind), intent(inout) :: key(Nint,2)
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double precision, intent(inout) :: hmono,htwoe,hthree
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double precision :: direct_int, exchange_int
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integer :: occ(Nint*bit_kind_size,2)
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integer :: other_spin
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integer :: k, l, i, jj, mm, j, m
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integer :: tmp(2)
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ASSERT (iorb > 0)
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ASSERT (ispin > 0)
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ASSERT (ispin < 3)
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ASSERT (Nint > 0)
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k = shiftr(iorb-1,bit_kind_shift)+1
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ASSERT (k>0)
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l = iorb - shiftl(k-1,bit_kind_shift)-1
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key(k,ispin) = ibclr(key(k,ispin),l)
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other_spin = iand(ispin,1)+1
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(key, occ, tmp, Nint)
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na = na-1
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hmono = hmono - mo_bi_ortho_tc_one_e(iorb,iorb)
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! Same spin
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do i = 1, na
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htwoe = htwoe - mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
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enddo
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! Opposite spin
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do i = 1, nb
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htwoe = htwoe - mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
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enddo
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if(three_body_h_tc .and. elec_num.gt.2 .and. three_e_3_idx_term) then
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!!!!! 3-e part
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!! same-spin/same-spin
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do j = 1, na
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jj = occ(j,ispin)
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do m = j+1, na
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mm = occ(m,ispin)
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hthree -= three_e_diag_parrallel_spin_prov(mm,jj,iorb)
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enddo
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enddo
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!! same-spin/oposite-spin
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do j = 1, na
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jj = occ(j,ispin)
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do m = 1, nb
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mm = occ(m,other_spin)
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direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
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exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
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hthree -= (direct_int - exchange_int)
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enddo
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enddo
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!! oposite-spin/opposite-spin
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do j = 1, nb
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jj = occ(j,other_spin)
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do m = j+1, nb
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mm = occ(m,other_spin)
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direct_int = three_e_3_idx_direct_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
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exchange_int = three_e_3_idx_exch23_bi_ort(mm,jj,iorb) ! USES 3-IDX TENSOR
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hthree -= (direct_int - exchange_int)
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enddo
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enddo
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endif
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end
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! ---
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subroutine diag_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, det_in,htot)
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BEGIN_DOC
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! Computes $\langle i|H|i \rangle$. WITHOUT ANY CONTRIBUTIONS FROM 3E TERMS
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END_DOC
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implicit none
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: det_in(Nint,2)
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double precision, intent(out) :: htot
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double precision :: hmono, htwoe
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integer(bit_kind) :: hole(Nint,2)
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integer(bit_kind) :: particle(Nint,2)
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integer :: i, nexc(2), ispin
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integer :: occ_particle(Nint*bit_kind_size,2)
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integer :: occ_hole(Nint*bit_kind_size,2)
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integer(bit_kind) :: det_tmp(Nint,2)
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integer :: na, nb
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ASSERT (Nint > 0)
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ASSERT (sum(popcnt(det_in(:,1))) == elec_alpha_num)
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ASSERT (sum(popcnt(det_in(:,2))) == elec_beta_num)
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nexc(1) = 0
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nexc(2) = 0
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do i=1,Nint
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hole(i,1) = xor(det_in(i,1),ref_bitmask(i,1))
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hole(i,2) = xor(det_in(i,2),ref_bitmask(i,2))
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particle(i,1) = iand(hole(i,1),det_in(i,1))
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particle(i,2) = iand(hole(i,2),det_in(i,2))
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hole(i,1) = iand(hole(i,1),ref_bitmask(i,1))
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hole(i,2) = iand(hole(i,2),ref_bitmask(i,2))
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nexc(1) = nexc(1) + popcnt(hole(i,1))
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nexc(2) = nexc(2) + popcnt(hole(i,2))
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enddo
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if(nexc(1)+nexc(2) == 0) then
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hmono = ref_tc_energy_1e
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htwoe = ref_tc_energy_2e
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htot = ref_tc_energy_tot
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return
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endif
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!call debug_det(det_in,Nint)
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integer :: tmp(2)
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(particle, occ_particle, tmp, Nint)
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ASSERT (tmp(1) == nexc(1)) ! Number of particles alpha
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ASSERT (tmp(2) == nexc(2)) ! Number of particle beta
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(hole, occ_hole, tmp, Nint)
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ASSERT (tmp(1) == nexc(1)) ! Number of holes alpha
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ASSERT (tmp(2) == nexc(2)) ! Number of holes beta
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det_tmp = ref_bitmask
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hmono = ref_tc_energy_1e
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htwoe = ref_tc_energy_2e
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do ispin=1,2
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na = elec_num_tab(ispin)
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nb = elec_num_tab(iand(ispin,1)+1)
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do i=1,nexc(ispin)
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!DIR$ FORCEINLINE
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call ac_tc_operator_no_3e( occ_particle(i,ispin), ispin, det_tmp, hmono,htwoe, Nint,na,nb)
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!DIR$ FORCEINLINE
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call a_tc_operator_no_3e ( occ_hole (i,ispin), ispin, det_tmp, hmono,htwoe, Nint,na,nb)
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enddo
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enddo
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htot = hmono+htwoe
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end
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subroutine ac_tc_operator_no_3e(iorb,ispin,key,hmono,htwoe,Nint,na,nb)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Routine that computes one- and two-body energy corresponding
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!
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! to the ADDITION of an electron in an orbital 'iorb' of spin 'ispin'
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!
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! onto a determinant 'key'.
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!
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! in output, the determinant key is changed by the ADDITION of that electron
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!
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! and the quantities hmono,htwoe are INCREMENTED
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END_DOC
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integer, intent(in) :: iorb, ispin, Nint
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integer, intent(inout) :: na, nb
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integer(bit_kind), intent(inout) :: key(Nint,2)
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double precision, intent(inout) :: hmono,htwoe
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integer :: occ(Nint*bit_kind_size,2)
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integer :: other_spin
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integer :: k,l,i,jj,mm,j,m
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double precision :: direct_int, exchange_int
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if (iorb < 1) then
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print *, irp_here, ': iorb < 1'
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print *, iorb, mo_num
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stop -1
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endif
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if (iorb > mo_num) then
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print *, irp_here, ': iorb > mo_num'
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print *, iorb, mo_num
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stop -1
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endif
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ASSERT (ispin > 0)
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ASSERT (ispin < 3)
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ASSERT (Nint > 0)
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integer :: tmp(2)
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(key, occ, tmp, Nint)
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ASSERT (tmp(1) == elec_alpha_num)
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ASSERT (tmp(2) == elec_beta_num)
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k = shiftr(iorb-1,bit_kind_shift)+1
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ASSERT (k >0)
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l = iorb - shiftl(k-1,bit_kind_shift)-1
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ASSERT (l >= 0)
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key(k,ispin) = ibset(key(k,ispin),l)
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other_spin = iand(ispin,1)+1
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hmono = hmono + mo_bi_ortho_tc_one_e(iorb,iorb)
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! Same spin
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do i=1,na
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htwoe = htwoe + mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
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enddo
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! Opposite spin
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do i=1,nb
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htwoe = htwoe + mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
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enddo
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na = na+1
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end
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subroutine a_tc_operator_no_3e(iorb,ispin,key,hmono,htwoe,Nint,na,nb)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Routine that computes one- and two-body energy corresponding
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!
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! to the REMOVAL of an electron in an orbital 'iorb' of spin 'ispin'
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!
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! onto a determinant 'key'.
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!
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! in output, the determinant key is changed by the REMOVAL of that electron
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!
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! and the quantities hmono,htwoe are INCREMENTED
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END_DOC
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integer, intent(in) :: iorb, ispin, Nint
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integer, intent(inout) :: na, nb
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integer(bit_kind), intent(inout) :: key(Nint,2)
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double precision, intent(inout) :: hmono,htwoe
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double precision :: direct_int, exchange_int
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integer :: occ(Nint*bit_kind_size,2)
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integer :: other_spin
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integer :: k,l,i,jj,mm,j,m
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integer :: tmp(2)
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ASSERT (iorb > 0)
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ASSERT (ispin > 0)
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ASSERT (ispin < 3)
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ASSERT (Nint > 0)
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k = shiftr(iorb-1,bit_kind_shift)+1
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ASSERT (k>0)
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l = iorb - shiftl(k-1,bit_kind_shift)-1
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key(k,ispin) = ibclr(key(k,ispin),l)
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other_spin = iand(ispin,1)+1
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(key, occ, tmp, Nint)
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na = na-1
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hmono = hmono - mo_bi_ortho_tc_one_e(iorb,iorb)
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! Same spin
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do i = 1, na
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htwoe = htwoe- mo_bi_ortho_tc_two_e_jj_anti(occ(i,ispin),iorb)
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enddo
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! Opposite spin
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do i = 1, nb
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htwoe = htwoe- mo_bi_ortho_tc_two_e_jj(occ(i,other_spin),iorb)
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enddo
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end
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! ---
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