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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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eginer 2023-02-08 15:07:16 +01:00
commit dc4d794261
2 changed files with 19 additions and 1 deletions
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19
src/ortho_three_e_ints/mu_j_ints_usual_mos.irp.f
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@ -1,3 +1,22 @@
subroutine give_integrals_3_body(i,j,m,k,l,n,integral)
implicit none
double precision, intent(out) :: integral
integer, intent(in) :: i,j,m,k,l,n
double precision :: weight
BEGIN_DOC
! <ijm|L|kln>
END_DOC
integer :: ipoint,mm
integral = 0.d0
do mm = 1, 3
do ipoint = 1, n_points_final_grid
weight = final_weight_at_r_vector(ipoint)
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)
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)
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)
enddo
enddo
end
BEGIN_PROVIDER [ double precision, mo_v_ij_erf_rk_cst_mu_naive, ( mo_num, mo_num,n_points_final_grid)]
implicit none

1
src/tc_scf/fock_three_hermit.irp.f
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@ -161,7 +161,6 @@ BEGIN_PROVIDER [ double precision, fock_3_mat_a_op_sh, (mo_num, mo_num)]
!F_a^{aa}(h,p)
do i = 1, elec_beta_num ! alpha
do j = elec_beta_num+1, elec_alpha_num ! alpha
direct_int = three_body_4_index(j,i,h,p)
call give_integrals_3_body(h,j,i,p,j,i,direct_int)
call give_integrals_3_body(h,j,i,i,p,j,exchange_int_231)
call give_integrals_3_body(h,j,i,j,i,p,exchange_int_312)