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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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commit
dc4d794261
@ -1,3 +1,22 @@
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subroutine give_integrals_3_body(i,j,m,k,l,n,integral)
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implicit none
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double precision, intent(out) :: integral
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integer, intent(in) :: i,j,m,k,l,n
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double precision :: weight
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BEGIN_DOC
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! <ijm|L|kln>
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END_DOC
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integer :: ipoint,mm
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integral = 0.d0
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do mm = 1, 3
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do ipoint = 1, n_points_final_grid
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weight = final_weight_at_r_vector(ipoint)
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integral += weight * mos_in_r_array_transp(ipoint,i) * mos_in_r_array_transp(ipoint,k) * x_W_ij_erf_rk(ipoint,mm,m,n) * x_W_ij_erf_rk(ipoint,mm,j,l)
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integral += weight * mos_in_r_array_transp(ipoint,j) * mos_in_r_array_transp(ipoint,l) * x_W_ij_erf_rk(ipoint,mm,m,n) * x_W_ij_erf_rk(ipoint,mm,i,k)
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integral += weight * mos_in_r_array_transp(ipoint,m) * mos_in_r_array_transp(ipoint,n) * x_W_ij_erf_rk(ipoint,mm,j,l) * x_W_ij_erf_rk(ipoint,mm,i,k)
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enddo
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enddo
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end
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BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_naive, ( mo_num, mo_num,n_points_final_grid)]
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implicit none
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@ -161,7 +161,6 @@ BEGIN_PROVIDER [ double precision, fock_3_mat_a_op_sh, (mo_num, mo_num)]
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!F_a^{aa}(h,p)
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do i = 1, elec_beta_num ! alpha
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do j = elec_beta_num+1, elec_alpha_num ! alpha
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direct_int = three_body_4_index(j,i,h,p)
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call give_integrals_3_body(h,j,i,p,j,i,direct_int)
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call give_integrals_3_body(h,j,i,i,p,j,exchange_int_231)
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call give_integrals_3_body(h,j,i,j,i,p,exchange_int_312)
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