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fock_a_tot_3e_bi_orth_new work
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commit
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@ -1,16 +1,14 @@
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BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)]
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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
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fock_a_tmp2_bi_ortho = 0.d0
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double precision :: contrib_sss, contrib_sos, contrib_soo,contrib
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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_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_tmp2_bi_ortho(a,i) += 0.5d0 * contrib_sss
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enddo
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enddo
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fock_a_tot_3e_bi_orth_new(a,i) += fock_cs_3e_bi_orth(a,i)
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fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp1_bi_ortho(a,i)
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fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp2_bi_ortho(a,i)
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enddo
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enddo
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END_PROVIDER
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@ -66,21 +64,6 @@ BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)]
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END_PROVIDER
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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,contrib
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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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fock_a_tot_3e_bi_orth_new(a,i) += fock_cs_3e_bi_orth(a,i)
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fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp1_bi_ortho(a,i)
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fock_a_tot_3e_bi_orth_new(a,i) += fock_a_tmp2_bi_ortho(a,i)
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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_a_tmp1_bi_ortho, (mo_num, mo_num)]
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implicit none
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integer :: i,a,j,k
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@ -109,6 +92,24 @@ BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)]
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fock_a_tmp1_bi_ortho = - fock_a_tmp1_bi_ortho
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END_PROVIDER
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BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (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
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fock_a_tmp2_bi_ortho = 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_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_tmp2_bi_ortho(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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