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beginning to optimize the single excitations on tc
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@ -206,3 +206,4 @@ subroutine a_tc_operator(iorb,ispin,key,hmono,htwoe,hthree,Nint,na,nb)
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enddo
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end
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202
src/tc_bi_ortho/slater_tc_opt_single.irp.f
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202
src/tc_bi_ortho/slater_tc_opt_single.irp.f
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@ -0,0 +1,202 @@
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subroutine single_htilde_mu_mat_fock_bi_ortho (Nint, key_j, key_i, hmono, htwoe, htot)
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BEGIN_DOC
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! <key_j | H_tilde | key_i> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
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!!
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!! WARNING !!
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!
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! Non hermitian !!
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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_j(Nint,2), key_i(Nint,2)
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double precision, intent(out) :: hmono, htwoe, 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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integer :: h1, p1, h2, p2, s1, s2
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double precision :: get_mo_two_e_integral_tc_int, phase
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double precision :: direct_int, exchange_int_12, exchange_int_23, exchange_int_13
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integer :: other_spin(2)
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integer(bit_kind) :: key_j_core(Nint,2), key_i_core(Nint,2)
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other_spin(1) = 2
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other_spin(2) = 1
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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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call get_excitation_degree(key_i, key_j, degree, Nint)
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if(degree.ne.1)then
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return
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endif
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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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end
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BEGIN_PROVIDER [double precision, tc_2e_3idx_coulomb_integrals, (mo_num,mo_num, mo_num)]
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&BEGIN_PROVIDER [double precision, tc_2e_3idx_exchange_integrals,(mo_num,mo_num, mo_num)]
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implicit none
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BEGIN_DOC
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! tc_2e_3idx_coulomb_integrals(j,k,i) = <jk|ji>
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!
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! tc_2e_3idx_exchange_integrals(j,k,i) = <kj|ji>
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END_DOC
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integer :: i,j,k,l
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double precision :: get_two_e_integral
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double precision :: integral
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do k = 1, mo_num
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do i = 1, mo_num
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do j = 1, mo_num
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tc_2e_3idx_coulomb_integrals(j, k,i) = mo_bi_ortho_tc_two_e(j ,k ,j ,i )
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tc_2e_3idx_exchange_integrals(j,k,i) = mo_bi_ortho_tc_two_e(k ,j ,j ,i )
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enddo
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enddo
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enddo
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END_PROVIDER
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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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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) - array_exchange(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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! 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) - array_exchange(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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! docc ---> docc 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(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) - array_exchange(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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END_PROVIDER
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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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use bitmasks
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implicit none
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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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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 :: 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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do i=1, mo_num
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buffer_c(i) = tc_2e_3idx_coulomb_integrals(i,p,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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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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hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
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partcl(i,1) = iand(differences(i,1),key_i(i,1))
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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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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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! holes :: direct terms
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do i0 = 1, n_occ_ab_hole(1)
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i = occ_hole(i0,1)
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htwoe -= buffer_c(i)
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enddo
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do i0 = 1, n_occ_ab_hole(2)
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i = occ_hole(i0,2)
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htwoe -= buffer_c(i)
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enddo
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! holes :: exchange terms
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do i0 = 1, n_occ_ab_hole(spin)
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i = occ_hole(i0,spin)
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htwoe += buffer_x(i)
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enddo
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! particles :: direct terms
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do i0 = 1, n_occ_ab_partcl(1)
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i = occ_partcl(i0,1)
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htwoe += buffer_c(i)
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enddo
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do i0 = 1, n_occ_ab_partcl(2)
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i = occ_partcl(i0,2)
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htwoe += buffer_c(i)
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enddo
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! particles :: exchange terms
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do i0 = 1, n_occ_ab_partcl(spin)
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i = occ_partcl(i0,spin)
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htwoe -= buffer_x(i)
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enddo
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hthree = 0.d0
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htwoe = htwoe * phase
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hmono = hmono * phase
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htot = htwoe + hmono + hthree
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end
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