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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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@ -4,10 +4,11 @@
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subroutine provide_all_three_ints_bi_ortho()
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subroutine provide_all_three_ints_bi_ortho()
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BEGIN_DOC
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BEGIN_DOC
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! routine that provides all necessary three-electron integrals
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! routine that provides all necessary three-electron integrals
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END_DOC
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END_DOC
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implicit none
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implicit none
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PROVIDE ao_two_e_integrals_in_map
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if(three_body_h_tc) then
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if(three_body_h_tc) then
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@ -17,14 +18,14 @@ subroutine provide_all_three_ints_bi_ortho()
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endif
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endif
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if(three_e_4_idx_term) then
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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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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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endif
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if(pure_three_body_h_tc)then
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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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provide three_body_ints_bi_ort
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endif
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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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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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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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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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PROVIDE normal_two_body_bi_orth
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endif
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endif
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@ -44,9 +45,9 @@ subroutine htilde_mu_mat_opt_bi_ortho_tot(key_j, key_i, Nint, htot)
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!
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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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! <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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!!
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! Returns the total matrix element
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! Returns the total matrix element
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!! WARNING !!
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!! WARNING !!
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!
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!
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! Non hermitian !!
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! Non hermitian !!
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!
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!
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END_DOC
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END_DOC
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@ -69,9 +70,9 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
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!
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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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! <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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!!
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! Returns the detail of the matrix element in terms of single, two and three electron contribution.
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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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!! WARNING !!
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!
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!
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! Non hermitian !!
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! Non hermitian !!
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!
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!
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END_DOC
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END_DOC
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@ -82,7 +83,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
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integer, intent(in) :: Nint
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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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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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double precision, intent(out) :: hmono, htwoe, hthree, htot
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integer :: degree
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integer :: degree
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hmono = 0.d0
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hmono = 0.d0
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htwoe = 0.d0
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htwoe = 0.d0
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@ -94,7 +95,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
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if(.not.pure_three_body_h_tc) then
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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 .gt. 2) return
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if(degree == 0) then
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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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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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else if (degree == 1) then
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@ -103,7 +104,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
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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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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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endif
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else
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else
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if(degree .gt. 3) return
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if(degree .gt. 3) return
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@ -122,7 +123,7 @@ subroutine htilde_mu_mat_opt_bi_ortho(key_j, key_i, Nint, hmono, htwoe, hthree,
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if(degree==0) then
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if(degree==0) then
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htot += nuclear_repulsion
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htot += nuclear_repulsion
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endif
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endif
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end
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end
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! ---
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! ---
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@ -133,9 +134,9 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
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!
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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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! <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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!!
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! Returns the detail of the matrix element WITHOUT ANY CONTRIBUTION FROM THE THREE ELECTRON TERMS
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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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!! WARNING !!
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!
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!
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! Non hermitian !!
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! Non hermitian !!
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!
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!
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END_DOC
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END_DOC
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@ -146,7 +147,7 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
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integer, intent(in) :: Nint
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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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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, intent(out) :: htot
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integer :: degree
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integer :: degree
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htot = 0.d0
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htot = 0.d0
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@ -164,7 +165,7 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
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if(degree==0) then
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if(degree==0) then
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htot += nuclear_repulsion
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htot += nuclear_repulsion
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endif
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endif
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end
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end
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! ---
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! ---
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@ -15,7 +15,7 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
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integer :: i, j
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integer :: i, j
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double precision :: htot
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double precision :: htot
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PROVIDE N_int
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call provide_all_three_ints_bi_ortho
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i = 1
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i = 1
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j = 1
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j = 1
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