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beginning to optimize the 3-e potential
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@ -169,7 +169,7 @@ END_PROVIDER
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do j = 1, nucl_num
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tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
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print*,List_all_comb_b3(j,i),j1b_pen(j)
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List_all_comb_b3_expo(i) += tmp_alphaj
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List_all_comb_b3_cent(1,i) += tmp_alphaj * nucl_coord(j,1)
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List_all_comb_b3_cent(2,i) += tmp_alphaj * nucl_coord(j,2)
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@ -11,6 +11,7 @@ BEGIN_PROVIDER [ double precision, fock_a_abb_3e_bi_orth, (mo_num, mo_num)]
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do j = 1, elec_beta_num
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do k = j+1, elec_beta_num
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! see contrib_3e_soo
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call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
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call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
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fock_a_abb_3e_bi_orth(a,i) += direct_int - exch_23_int
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88
src/tc_scf/fock_three_bi_ortho_new_new.irp.f
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88
src/tc_scf/fock_three_bi_ortho_new_new.irp.f
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@ -0,0 +1,88 @@
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subroutine contrib_3e_sss(a,i,j,k,integral)
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integer, intent(in) :: a,i,j,k
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BEGIN_DOC
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! returns the pure same spin contribution to F(a,i) from two orbitals j,k
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END_DOC
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double precision, intent(out) :: integral
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double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int, c_3_int, c_minus_3_int
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call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )!!! < a k j | i k j >
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call give_integrals_3_body_bi_ort(a, k, j, j, i, k, c_3_int) ! < a k j | j i k >
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call give_integrals_3_body_bi_ort(a, k, j, k, j, i, c_minus_3_int)! < a k j | k j i >
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integral = direct_int + c_3_int + c_minus_3_int
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! negative terms :: exchange contrib
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call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)!!! < a k j | j k i > : E_13
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call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)!!! < a k j | i j k > : E_23
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call give_integrals_3_body_bi_ort(a, k, j, k, i, j, exch_12_int)!!! < a k j | k i j > : E_12
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integral += - exch_13_int - exch_23_int - exch_12_int
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integral = -integral
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end
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subroutine contrib_3e_soo(a,i,j,k,integral)
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integer, intent(in) :: a,i,j,k
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BEGIN_DOC
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! returns the same spin / opposite spin / opposite spin contribution to F(a,i) from two orbitals j,k
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END_DOC
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double precision, intent(out) :: integral
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double precision :: direct_int, exch_23_int
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call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int) ! < a k j | i k j >
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call give_integrals_3_body_bi_ort(a, k, j, i, j, k, exch_23_int)! < a k j | i j k > : E_23
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integral = direct_int - exch_23_int
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integral = -integral
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end
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subroutine contrib_3e_sos(a,i,j,k,integral)
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implicit none
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integer, intent(in) :: a,i,j,k
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BEGIN_DOC
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! returns the same spin / opposite spin / same spin contribution to F(a,i) from two orbitals j,k
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END_DOC
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double precision, intent(out) :: integral
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double precision :: direct_int, exch_13_int
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call give_integrals_3_body_bi_ort(a, k, j, i, k, j, direct_int )! < a k j | i k j >
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call give_integrals_3_body_bi_ort(a, k, j, j, k, i, exch_13_int)! < a k j | j k i > : E_13
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integral = direct_int - exch_13_int
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integral = -integral
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end
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BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth_new, (mo_num, mo_num)]
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implicit none
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integer :: i,a,j,k
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double precision :: contrib_sss, contrib_sos, contrib_soo
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fock_a_tot_3e_bi_orth_new = 0.d0
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do i = 1, mo_num
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do a = 1, mo_num
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do j = 1, elec_beta_num
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do k = 1, elec_beta_num
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call contrib_3e_sss(a,i,j,k,contrib_sss)
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call contrib_3e_soo(a,i,j,k,contrib_soo)
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call contrib_3e_sos(a,i,j,k,contrib_sos)
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fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos
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enddo
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enddo
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do j = elec_beta_num + 1, elec_alpha_num
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do k = 1, elec_beta_num
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call contrib_3e_sss(a,i,j,k,contrib_sss)
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call contrib_3e_sos(a,i,j,k,contrib_sos)
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fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss + contrib_sos
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enddo
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enddo
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do j = 1, elec_beta_num
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do k = elec_beta_num+1, elec_alpha_num
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call contrib_3e_sss(a,i,j,k,contrib_sss)
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fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss
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enddo
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enddo
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do j = elec_beta_num+1, elec_alpha_num
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do k = elec_beta_num+1, elec_alpha_num
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call contrib_3e_sss(a,i,j,k,contrib_sss)
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fock_a_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss
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enddo
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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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