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PROVIDING bug
This commit is contained in:
Abdallah Ammar
parent
5226bb2ef4
commit
b0fdf35983
@ -8,8 +8,13 @@ subroutine provide_all_three_ints_bi_ortho()
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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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@ -32,6 +37,9 @@ subroutine provide_all_three_ints_bi_ortho()
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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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@ -83,8 +91,11 @@ 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(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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@ -99,7 +110,7 @@ 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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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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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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@ -111,7 +122,7 @@ 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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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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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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@ -149,16 +160,16 @@ subroutine htilde_mu_mat_opt_bi_ortho_no_3e(key_j, key_i, Nint, htot)
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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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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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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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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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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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@ -15,6 +15,8 @@
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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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@ -19,6 +19,7 @@ subroutine single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe,
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
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double precision, intent(out) :: hmono, htwoe, hthree, htot
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integer :: occ(Nint*bit_kind_size,2)
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integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
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integer :: degree,exc(0:2,2,2)
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@ -44,27 +45,28 @@ subroutine single_htilde_mu_mat_fock_bi_ortho(Nint, key_j, key_i, hmono, htwoe,
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call bitstring_to_list_ab(key_i, occ, Ne, Nint)
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call get_single_excitation(key_i, key_j, exc, phase, Nint)
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call decode_exc(exc, 1, h1, p1, h2, p2, s1, s2)
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call get_single_excitation_from_fock_tc(key_i, key_j, h1, p1, s1, phase, hmono, htwoe, hthree, htot)
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call get_single_excitation_from_fock_tc(Nint, key_i, key_j, h1, p1, s1, phase, hmono, htwoe, hthree, htot)
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end
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! ---
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subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, hmono, htwoe, hthree, htot)
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subroutine get_single_excitation_from_fock_tc(Nint, key_i, key_j, h, p, spin, phase, hmono, htwoe, hthree, htot)
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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, intent(in) :: h, p, spin
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double precision, intent(in) :: phase
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integer(bit_kind), intent(in) :: key_i(N_int,2), key_j(N_int,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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integer(bit_kind) :: differences(N_int,2)
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integer(bit_kind) :: hole(N_int,2)
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integer(bit_kind) :: partcl(N_int,2)
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integer :: occ_hole(N_int*bit_kind_size,2)
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integer :: occ_partcl(N_int*bit_kind_size,2)
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integer(bit_kind) :: differences(Nint,2)
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integer(bit_kind) :: hole(Nint,2)
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integer(bit_kind) :: partcl(Nint,2)
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integer :: occ_hole(Nint*bit_kind_size,2)
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integer :: occ_partcl(Nint*bit_kind_size,2)
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integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
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integer :: i0,i
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double precision :: buffer_c(mo_num),buffer_x(mo_num)
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@ -74,7 +76,7 @@ subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, h
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buffer_x(i) = tc_2e_3idx_exchange_integrals(i,p,h)
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enddo
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do i = 1, N_int
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do i = 1, Nint
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differences(i,1) = xor(key_i(i,1), ref_closed_shell_bitmask(i,1))
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differences(i,2) = xor(key_i(i,2), ref_closed_shell_bitmask(i,2))
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hole (i,1) = iand(differences(i,1), ref_closed_shell_bitmask(i,1))
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@ -83,8 +85,8 @@ subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, h
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partcl (i,2) = iand(differences(i,2), key_i(i,2))
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enddo
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call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
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call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
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call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, Nint)
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call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, Nint)
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hmono = mo_bi_ortho_tc_one_e(p,h)
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htwoe = fock_op_2_e_tc_closed_shell(p,h)
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@ -122,7 +124,7 @@ subroutine get_single_excitation_from_fock_tc(key_i, key_j, h, p, spin, phase, h
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hthree = 0.d0
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if (three_body_h_tc .and. elec_num.gt.2 .and. three_e_4_idx_term) then
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call three_comp_fock_elem(key_i, h, p, spin, hthree)
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call three_comp_fock_elem(Nint, key_i, h, p, spin, hthree)
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endif
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htwoe = htwoe * phase
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@ -134,24 +136,27 @@ end
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! ---
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subroutine three_comp_fock_elem(key_i,h_fock,p_fock,ispin_fock,hthree)
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implicit none
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integer,intent(in) :: h_fock,p_fock,ispin_fock
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integer(bit_kind), intent(in) :: key_i(N_int,2)
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double precision, intent(out) :: hthree
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integer :: nexc(2),i,ispin,na,nb
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integer(bit_kind) :: hole(N_int,2)
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integer(bit_kind) :: particle(N_int,2)
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integer :: occ_hole(N_int*bit_kind_size,2)
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integer :: occ_particle(N_int*bit_kind_size,2)
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integer :: n_occ_ab_hole(2),n_occ_ab_particle(2)
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integer(bit_kind) :: det_tmp(N_int,2)
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subroutine three_comp_fock_elem(Nint, key_i, h_fock, p_fock, ispin_fock, hthree)
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implicit none
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integer, intent(in) :: Nint
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integer, intent(in) :: h_fock, p_fock, ispin_fock
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integer(bit_kind), intent(in) :: key_i(Nint,2)
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double precision, intent(out) :: hthree
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integer :: nexc(2),i,ispin,na,nb
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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 :: occ_hole(Nint*bit_kind_size,2)
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integer :: occ_particle(Nint*bit_kind_size,2)
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integer :: n_occ_ab_hole(2),n_occ_ab_particle(2)
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integer(bit_kind) :: det_tmp(Nint,2)
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nexc(1) = 0
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nexc(2) = 0
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!! Get all the holes and particles of key_i with respect to the ROHF determinant
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do i=1,N_int
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do i = 1, Nint
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hole(i,1) = xor(key_i(i,1),ref_bitmask(i,1))
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hole(i,2) = xor(key_i(i,2),ref_bitmask(i,2))
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particle(i,1) = iand(hole(i,1),key_i(i,1))
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@ -161,13 +166,14 @@ subroutine three_comp_fock_elem(key_i,h_fock,p_fock,ispin_fock,hthree)
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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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integer :: tmp(2)
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!DIR$ FORCEINLINE
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call bitstring_to_list_ab(particle, occ_particle, tmp, N_int)
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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, N_int)
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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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@ -181,15 +187,18 @@ subroutine three_comp_fock_elem(key_i,h_fock,p_fock,ispin_fock,hthree)
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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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do i = 1, nexc(ispin)
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!DIR$ FORCEINLINE
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call fock_ac_tc_operator( occ_particle(i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, N_int,na,nb)
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call fock_ac_tc_operator( occ_particle(i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, Nint, na, nb)
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!DIR$ FORCEINLINE
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call fock_a_tc_operator ( occ_hole (i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, N_int,na,nb)
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call fock_a_tc_operator ( occ_hole (i,ispin), ispin, det_tmp, h_fock,p_fock, ispin_fock, hthree, Nint, na, nb)
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enddo
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enddo
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end
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! ---
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subroutine fock_ac_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,Nint,na,nb)
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use bitmasks
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implicit none
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@ -365,111 +374,118 @@ subroutine fock_a_tc_operator(iorb,ispin,key, h_fock,p_fock, ispin_fock,hthree,N
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end
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! ---
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BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num) ]
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implicit none
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BEGIN_DOC
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! Closed-shell part of the Fock operator for the TC operator
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END_DOC
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integer :: h0,p0,h,p,k0,k,i
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integer :: n_occ_ab(2)
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integer :: occ(N_int*bit_kind_size,2)
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integer :: n_occ_ab_virt(2)
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integer :: occ_virt(N_int*bit_kind_size,2)
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integer(bit_kind) :: key_test(N_int)
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integer(bit_kind) :: key_virt(N_int,2)
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double precision :: accu
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BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num)]
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fock_op_2_e_tc_closed_shell = -1000.d0
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call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int)
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do i = 1, N_int
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key_virt(i,1) = full_ijkl_bitmask(i)
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key_virt(i,2) = full_ijkl_bitmask(i)
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key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask(i,1))
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key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2))
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enddo
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call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
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! docc ---> virt single excitations
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do h0 = 1, n_occ_ab(1)
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h=occ(h0,1)
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do p0 = 1, n_occ_ab_virt(1)
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p = occ_virt(p0,1)
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accu = 0.d0
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do k0 = 1, n_occ_ab(1)
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k = occ(k0,1)
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accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
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enddo
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fock_op_2_e_tc_closed_shell(p,h) = accu
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BEGIN_DOC
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! Closed-shell part of the Fock operator for the TC operator
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END_DOC
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implicit none
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PROVIDE N_int
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integer :: h0,p0,h,p,k0,k,i
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integer :: n_occ_ab(2)
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integer :: occ(N_int*bit_kind_size,2)
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integer :: n_occ_ab_virt(2)
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integer :: occ_virt(N_int*bit_kind_size,2)
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integer(bit_kind) :: key_test(N_int)
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integer(bit_kind) :: key_virt(N_int,2)
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double precision :: accu
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fock_op_2_e_tc_closed_shell = -1000.d0
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call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int)
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do i = 1, N_int
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key_virt(i,1) = full_ijkl_bitmask(i)
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key_virt(i,2) = full_ijkl_bitmask(i)
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key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask(i,1))
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key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2))
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enddo
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enddo
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do h0 = 1, n_occ_ab_virt(1)
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h = occ_virt(h0,1)
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do p0 = 1, n_occ_ab(1)
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p=occ(p0,1)
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accu = 0.d0
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do k0 = 1, n_occ_ab(1)
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k = occ(k0,1)
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accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
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enddo
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fock_op_2_e_tc_closed_shell(p,h) = accu
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call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
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! docc ---> virt single excitations
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do h0 = 1, n_occ_ab(1)
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h = occ(h0,1)
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do p0 = 1, n_occ_ab_virt(1)
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p = occ_virt(p0,1)
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accu = 0.d0
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do k0 = 1, n_occ_ab(1)
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k = occ(k0,1)
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accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
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enddo
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fock_op_2_e_tc_closed_shell(p,h) = accu
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enddo
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enddo
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enddo
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! virt ---> virt single excitations
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do h0 = 1, n_occ_ab_virt(1)
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h=occ_virt(h0,1)
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do p0 = 1, n_occ_ab_virt(1)
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p = occ_virt(p0,1)
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accu = 0.d0
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do k0 = 1, n_occ_ab(1)
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k = occ(k0,1)
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accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
|
||||
enddo
|
||||
fock_op_2_e_tc_closed_shell(p,h) = accu
|
||||
do h0 = 1, n_occ_ab_virt(1)
|
||||
h = occ_virt(h0,1)
|
||||
do p0 = 1, n_occ_ab(1)
|
||||
p = occ(p0,1)
|
||||
accu = 0.d0
|
||||
do k0 = 1, n_occ_ab(1)
|
||||
k = occ(k0,1)
|
||||
accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
|
||||
enddo
|
||||
fock_op_2_e_tc_closed_shell(p,h) = accu
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do h0 = 1, n_occ_ab_virt(1)
|
||||
h = occ_virt(h0,1)
|
||||
do p0 = 1, n_occ_ab_virt(1)
|
||||
p=occ_virt(p0,1)
|
||||
accu = 0.d0
|
||||
do k0 = 1, n_occ_ab(1)
|
||||
k = occ(k0,1)
|
||||
accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
|
||||
! virt ---> virt single excitations
|
||||
do h0 = 1, n_occ_ab_virt(1)
|
||||
h=occ_virt(h0,1)
|
||||
do p0 = 1, n_occ_ab_virt(1)
|
||||
p = occ_virt(p0,1)
|
||||
accu = 0.d0
|
||||
do k0 = 1, n_occ_ab(1)
|
||||
k = occ(k0,1)
|
||||
accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
|
||||
enddo
|
||||
fock_op_2_e_tc_closed_shell(p,h) = accu
|
||||
enddo
|
||||
fock_op_2_e_tc_closed_shell(p,h) = accu
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
! docc ---> docc single excitations
|
||||
do h0 = 1, n_occ_ab(1)
|
||||
h=occ(h0,1)
|
||||
do p0 = 1, n_occ_ab(1)
|
||||
p = occ(p0,1)
|
||||
accu = 0.d0
|
||||
do k0 = 1, n_occ_ab(1)
|
||||
k = occ(k0,1)
|
||||
accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
|
||||
do h0 = 1, n_occ_ab_virt(1)
|
||||
h = occ_virt(h0,1)
|
||||
do p0 = 1, n_occ_ab_virt(1)
|
||||
p=occ_virt(p0,1)
|
||||
accu = 0.d0
|
||||
do k0 = 1, n_occ_ab(1)
|
||||
k = occ(k0,1)
|
||||
accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
|
||||
enddo
|
||||
fock_op_2_e_tc_closed_shell(p,h) = accu
|
||||
enddo
|
||||
fock_op_2_e_tc_closed_shell(p,h) = accu
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do h0 = 1, n_occ_ab(1)
|
||||
h = occ(h0,1)
|
||||
do p0 = 1, n_occ_ab(1)
|
||||
p=occ(p0,1)
|
||||
accu = 0.d0
|
||||
do k0 = 1, n_occ_ab(1)
|
||||
k = occ(k0,1)
|
||||
accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
|
||||
|
||||
! docc ---> docc single excitations
|
||||
do h0 = 1, n_occ_ab(1)
|
||||
h=occ(h0,1)
|
||||
do p0 = 1, n_occ_ab(1)
|
||||
p = occ(p0,1)
|
||||
accu = 0.d0
|
||||
do k0 = 1, n_occ_ab(1)
|
||||
k = occ(k0,1)
|
||||
accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
|
||||
enddo
|
||||
fock_op_2_e_tc_closed_shell(p,h) = accu
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do h0 = 1, n_occ_ab(1)
|
||||
h = occ(h0,1)
|
||||
do p0 = 1, n_occ_ab(1)
|
||||
p=occ(p0,1)
|
||||
accu = 0.d0
|
||||
do k0 = 1, n_occ_ab(1)
|
||||
k = occ(k0,1)
|
||||
accu += 2.d0 * tc_2e_3idx_coulomb_integrals(k,p,h) - tc_2e_3idx_exchange_integrals(k,p,h)
|
||||
enddo
|
||||
fock_op_2_e_tc_closed_shell(p,h) = accu
|
||||
enddo
|
||||
fock_op_2_e_tc_closed_shell(p,h) = accu
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! do i = 1, mo_num
|
||||
! write(*,'(100(F10.5,X))')fock_op_2_e_tc_closed_shell(:,i)
|
||||
@ -477,8 +493,10 @@ BEGIN_PROVIDER [double precision, fock_op_2_e_tc_closed_shell, (mo_num, mo_num)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
subroutine single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
|
||||
|
||||
BEGIN_DOC
|
||||
! <key_j |H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
|
||||
!!
|
||||
@ -492,8 +510,9 @@ subroutine single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
|
||||
implicit none
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
|
||||
double precision, intent(out) :: htot
|
||||
double precision :: hmono, htwoe
|
||||
double precision, intent(out) :: htot
|
||||
|
||||
double precision :: hmono, htwoe
|
||||
integer :: occ(Nint*bit_kind_size,2)
|
||||
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
|
||||
integer :: degree,exc(0:2,2,2)
|
||||
@ -517,75 +536,85 @@ subroutine single_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
|
||||
|
||||
call get_single_excitation(key_i, key_j, exc, phase, Nint)
|
||||
call decode_exc(exc,1,h1,p1,h2,p2,s1,s2)
|
||||
call get_single_excitation_from_fock_tc_no_3e(key_i,key_j,h1,p1,s1,phase,hmono,htwoe,htot)
|
||||
end
|
||||
|
||||
|
||||
subroutine get_single_excitation_from_fock_tc_no_3e(key_i,key_j,h,p,spin,phase,hmono,htwoe,htot)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer,intent(in) :: h,p,spin
|
||||
double precision, intent(in) :: phase
|
||||
integer(bit_kind), intent(in) :: key_i(N_int,2), key_j(N_int,2)
|
||||
double precision, intent(out) :: hmono,htwoe,htot
|
||||
integer(bit_kind) :: differences(N_int,2)
|
||||
integer(bit_kind) :: hole(N_int,2)
|
||||
integer(bit_kind) :: partcl(N_int,2)
|
||||
integer :: occ_hole(N_int*bit_kind_size,2)
|
||||
integer :: occ_partcl(N_int*bit_kind_size,2)
|
||||
integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
|
||||
integer :: i0,i
|
||||
double precision :: buffer_c(mo_num),buffer_x(mo_num)
|
||||
do i=1, mo_num
|
||||
buffer_c(i) = tc_2e_3idx_coulomb_integrals(i,p,h)
|
||||
buffer_x(i) = tc_2e_3idx_exchange_integrals(i,p,h)
|
||||
enddo
|
||||
do i = 1, N_int
|
||||
differences(i,1) = xor(key_i(i,1),ref_closed_shell_bitmask(i,1))
|
||||
differences(i,2) = xor(key_i(i,2),ref_closed_shell_bitmask(i,2))
|
||||
hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
|
||||
hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
|
||||
partcl(i,1) = iand(differences(i,1),key_i(i,1))
|
||||
partcl(i,2) = iand(differences(i,2),key_i(i,2))
|
||||
enddo
|
||||
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
|
||||
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
|
||||
hmono = mo_bi_ortho_tc_one_e(p,h)
|
||||
htwoe = fock_op_2_e_tc_closed_shell(p,h)
|
||||
! holes :: direct terms
|
||||
do i0 = 1, n_occ_ab_hole(1)
|
||||
i = occ_hole(i0,1)
|
||||
htwoe -= buffer_c(i)
|
||||
enddo
|
||||
do i0 = 1, n_occ_ab_hole(2)
|
||||
i = occ_hole(i0,2)
|
||||
htwoe -= buffer_c(i)
|
||||
enddo
|
||||
|
||||
! holes :: exchange terms
|
||||
do i0 = 1, n_occ_ab_hole(spin)
|
||||
i = occ_hole(i0,spin)
|
||||
htwoe += buffer_x(i)
|
||||
enddo
|
||||
|
||||
! particles :: direct terms
|
||||
do i0 = 1, n_occ_ab_partcl(1)
|
||||
i = occ_partcl(i0,1)
|
||||
htwoe += buffer_c(i)
|
||||
enddo
|
||||
do i0 = 1, n_occ_ab_partcl(2)
|
||||
i = occ_partcl(i0,2)
|
||||
htwoe += buffer_c(i)
|
||||
enddo
|
||||
|
||||
! particles :: exchange terms
|
||||
do i0 = 1, n_occ_ab_partcl(spin)
|
||||
i = occ_partcl(i0,spin)
|
||||
htwoe -= buffer_x(i)
|
||||
enddo
|
||||
htwoe = htwoe * phase
|
||||
hmono = hmono * phase
|
||||
htot = htwoe + hmono
|
||||
call get_single_excitation_from_fock_tc_no_3e(Nint, key_i, key_j, h1, p1, s1, phase, hmono, htwoe, htot)
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine get_single_excitation_from_fock_tc_no_3e(Nint, key_i, key_j, h, p, spin, phase, hmono, htwoe, htot)
|
||||
|
||||
use bitmasks
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: Nint
|
||||
integer, intent(in) :: h, p, spin
|
||||
double precision, intent(in) :: phase
|
||||
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
||||
double precision, intent(out) :: hmono,htwoe,htot
|
||||
|
||||
integer(bit_kind) :: differences(Nint,2)
|
||||
integer(bit_kind) :: hole(Nint,2)
|
||||
integer(bit_kind) :: partcl(Nint,2)
|
||||
integer :: occ_hole(Nint*bit_kind_size,2)
|
||||
integer :: occ_partcl(Nint*bit_kind_size,2)
|
||||
integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
|
||||
integer :: i0,i
|
||||
double precision :: buffer_c(mo_num), buffer_x(mo_num)
|
||||
|
||||
do i = 1, mo_num
|
||||
buffer_c(i) = tc_2e_3idx_coulomb_integrals(i,p,h)
|
||||
buffer_x(i) = tc_2e_3idx_exchange_integrals(i,p,h)
|
||||
enddo
|
||||
|
||||
do i = 1, Nint
|
||||
differences(i,1) = xor(key_i(i,1),ref_closed_shell_bitmask(i,1))
|
||||
differences(i,2) = xor(key_i(i,2),ref_closed_shell_bitmask(i,2))
|
||||
hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
|
||||
hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
|
||||
partcl(i,1) = iand(differences(i,1),key_i(i,1))
|
||||
partcl(i,2) = iand(differences(i,2),key_i(i,2))
|
||||
enddo
|
||||
|
||||
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, Nint)
|
||||
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, Nint)
|
||||
hmono = mo_bi_ortho_tc_one_e(p,h)
|
||||
htwoe = fock_op_2_e_tc_closed_shell(p,h)
|
||||
|
||||
! holes :: direct terms
|
||||
do i0 = 1, n_occ_ab_hole(1)
|
||||
i = occ_hole(i0,1)
|
||||
htwoe -= buffer_c(i)
|
||||
enddo
|
||||
do i0 = 1, n_occ_ab_hole(2)
|
||||
i = occ_hole(i0,2)
|
||||
htwoe -= buffer_c(i)
|
||||
enddo
|
||||
|
||||
! holes :: exchange terms
|
||||
do i0 = 1, n_occ_ab_hole(spin)
|
||||
i = occ_hole(i0,spin)
|
||||
htwoe += buffer_x(i)
|
||||
enddo
|
||||
|
||||
! particles :: direct terms
|
||||
do i0 = 1, n_occ_ab_partcl(1)
|
||||
i = occ_partcl(i0,1)
|
||||
htwoe += buffer_c(i)
|
||||
enddo
|
||||
do i0 = 1, n_occ_ab_partcl(2)
|
||||
i = occ_partcl(i0,2)
|
||||
htwoe += buffer_c(i)
|
||||
enddo
|
||||
|
||||
! particles :: exchange terms
|
||||
do i0 = 1, n_occ_ab_partcl(spin)
|
||||
i = occ_partcl(i0,spin)
|
||||
htwoe -= buffer_x(i)
|
||||
enddo
|
||||
htwoe = htwoe * phase
|
||||
hmono = hmono * phase
|
||||
htot = htwoe + hmono
|
||||
|
||||
end
|
||||
|
||||
|
||||
@ -7,6 +7,10 @@ program tc_bi_ortho
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
PROVIDE N_int
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
@ -66,6 +70,15 @@ subroutine routine_diag()
|
||||
! provide overlap_bi_ortho
|
||||
! provide htilde_matrix_elmt_bi_ortho
|
||||
|
||||
if(noL_standard) then
|
||||
PROVIDE noL_0e
|
||||
PROVIDE noL_1e
|
||||
PROVIDE noL_2e
|
||||
endif
|
||||
|
||||
PROVIDE htilde_matrix_elmt_bi_ortho
|
||||
return
|
||||
|
||||
if(N_states .eq. 1) then
|
||||
|
||||
print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
|
||||
|
||||
@ -13,16 +13,34 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j
|
||||
double precision :: t1, t2
|
||||
double precision :: htot
|
||||
|
||||
call provide_all_three_ints_bi_ortho
|
||||
PROVIDE N_int
|
||||
PROVIDE psi_det
|
||||
PROVIDE three_e_3_idx_term
|
||||
|
||||
if(noL_standard) then
|
||||
PROVIDE noL_0e
|
||||
PROVIDE noL_1e
|
||||
PROVIDE noL_2e
|
||||
endif
|
||||
|
||||
print *, ' PROVIDING htilde_matrix_elmt_bi_ortho ...'
|
||||
call wall_time(t1)
|
||||
|
||||
call provide_all_three_ints_bi_ortho()
|
||||
|
||||
i = 1
|
||||
j = 1
|
||||
call htilde_mu_mat_opt_bi_ortho_tot(psi_det(1,1,j), psi_det(1,1,i), N_int, htot)
|
||||
|
||||
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j, htot) &
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i, j, htot) &
|
||||
!$OMP SHARED (N_det, psi_det, N_int, htilde_matrix_elmt_bi_ortho)
|
||||
!$OMP DO
|
||||
do i = 1, N_det
|
||||
do j = 1, N_det
|
||||
! < J |Htilde | I >
|
||||
@ -31,7 +49,11 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
|
||||
htilde_matrix_elmt_bi_ortho(j,i) = htot
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(t2)
|
||||
print *, ' wall time for htilde_matrix_elmt_bi_ortho (min) =', (t2-t1)/60.d0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user