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first trial works

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eginer 2022-11-17 16:58:08 +01:00
parent ba7ab7f8ee
commit d2c6aff47d
1 changed files with 44 additions and 0 deletions
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src/tc_scf/fock_three_bi_ortho_new_new.irp.f
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@ -86,3 +86,47 @@ BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth_new, (mo_num, mo_num)]
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth_new, (mo_num, mo_num)]
implicit none
integer :: i,a,j,k
double precision :: contrib_sss, contrib_sos, contrib_soo
fock_b_tot_3e_bi_orth_new = 0.d0
do i = 1, mo_num
do a = 1, mo_num
do j = 1, elec_beta_num
do k = 1, elec_beta_num
call contrib_3e_sss(a,i,j,k,contrib_sss)
call contrib_3e_soo(a,i,j,k,contrib_soo)
call contrib_3e_sos(a,i,j,k,contrib_sos)
fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * (contrib_sss + contrib_soo) + contrib_sos
enddo
enddo
do j = elec_beta_num + 1, elec_alpha_num
do k = 1, elec_beta_num
call contrib_3e_sss(a,i,j,k,contrib_sss)
fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss
enddo
enddo
do j = 1, elec_beta_num
do k = elec_beta_num+1, elec_alpha_num
call contrib_3e_soo(a,i,j,k,contrib_soo)
call contrib_3e_sos(a,i,j,k,contrib_sos)
fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_soo + contrib_sos
enddo
enddo
do j = elec_beta_num + 1, elec_alpha_num
do k = elec_beta_num+1, elec_alpha_num
call contrib_3e_sss(a,i,j,k,contrib_sss)
fock_b_tot_3e_bi_orth_new(a,i) += 0.5d0 * contrib_sss
enddo
enddo
enddo
enddo
END_PROVIDER