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https://github.com/QuantumPackage/qp2.git
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184 lines
4.6 KiB
Fortran
184 lines
4.6 KiB
Fortran
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! ---
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subroutine provide_all_three_ints_bi_ortho()
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BEGIN_DOC
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! routine that provides all necessary three-electron integrals
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END_DOC
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implicit none
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double precision :: t1, t2
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PROVIDE ao_two_e_integrals_in_map
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print *, ' start provide_all_three_ints_bi_ortho'
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call wall_time(t1)
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if(three_body_h_tc) then
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if(three_e_3_idx_term) then
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PROVIDE three_e_3_idx_direct_bi_ort three_e_3_idx_cycle_1_bi_ort three_e_3_idx_cycle_2_bi_ort
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PROVIDE three_e_3_idx_exch23_bi_ort three_e_3_idx_exch13_bi_ort three_e_3_idx_exch12_bi_ort
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endif
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if(three_e_4_idx_term) then
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PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort
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endif
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if(pure_three_body_h_tc)then
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provide three_body_ints_bi_ort
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endif
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if(.not. double_normal_ord .and. three_e_5_idx_term) then
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PROVIDE three_e_5_idx_direct_bi_ort
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elseif(double_normal_ord .and. (.not. three_e_5_idx_term)) then
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PROVIDE normal_two_body_bi_orth
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endif
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endif
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call wall_time(t2)
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print *, ' end provide_all_three_ints_bi_ortho after (min) = ', (t2-t1)/60.d0
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return
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end
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! ---
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subroutine htilde_mu_mat_opt_bi_ortho_tot(key_j, key_i, Nint, htot)
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implicit none
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BEGIN_DOC
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!
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! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
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!!
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! Returns the total matrix element
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!! WARNING !!
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!
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! Non hermitian !!
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!
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END_DOC
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use bitmasks
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
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double precision, intent(out) :: htot
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double precision :: hmono, htwoe, hthree
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call htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
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end
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! ---
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subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree, htot)
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BEGIN_DOC
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!
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! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
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!!
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! Returns the detail of the matrix element in terms of single, two and three electron contribution.
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!! WARNING !!
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!
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! Non hermitian !!
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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) :: Nint
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integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
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double precision, intent(out) :: hmono, htwoe, hthree, htot
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integer :: degree
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PROVIDE pure_three_body_h_tc
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hmono = 0.d0
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htwoe = 0.d0
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htot = 0.d0
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hthree = 0.d0
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call get_excitation_degree(key_i, key_j, degree, Nint)
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if(.not.pure_three_body_h_tc) then
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if(degree .gt. 2) return
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if(degree == 0) then
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call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
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else if (degree == 1) then
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call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
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else if(degree == 2) then
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call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
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endif
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else
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if(degree .gt. 3) return
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if(degree == 0) then
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call diag_htilde_mu_mat_fock_bi_ortho (Nint, key_i, hmono, htwoe, hthree, htot)
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else if (degree == 1) then
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call single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
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else if(degree == 2) then
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call double_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
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else
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call triple_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe, hthree, htot)
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endif
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endif
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if(degree==0) then
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htot += nuclear_repulsion
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endif
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end
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! ---
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subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
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BEGIN_DOC
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!
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! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
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!!
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! Returns the detail of the matrix element WITHOUT ANY CONTRIBUTION FROM THE THREE ELECTRON TERMS
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!! WARNING !!
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!
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! Non hermitian !!
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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) :: Nint
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integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
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double precision, intent(out) :: htot
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integer :: degree
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htot = 0.d0
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call get_excitation_degree(key_i, key_j, degree, Nint)
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if(degree.gt.2) return
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if(degree == 0) then
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call diag_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_i,htot)
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else if (degree == 1) then
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call single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint,key_j, key_i , htot)
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else if(degree == 2) then
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call double_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
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endif
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if(degree==0) then
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htot += nuclear_repulsion
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endif
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end
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! ---
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