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added explicit PROVIDE in F(3e)
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@ -8,6 +8,8 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)]
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double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
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double precision :: ti, tf
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PROVIDE mo_l_coef mo_r_coef
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!print *, ' PROVIDING fock_3e_uhf_mo_cs ...'
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call wall_time(ti)
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@ -52,6 +54,8 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_a, (mo_num, mo_num)]
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double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
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double precision :: ti, tf
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PROVIDE mo_l_coef mo_r_coef
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!print *, ' PROVIDING fock_3e_uhf_mo_a ...'
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call wall_time(ti)
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@ -147,6 +151,8 @@ BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_b, (mo_num, mo_num)]
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double precision :: I_bij_aij, I_bij_ija, I_bij_jai, I_bij_aji, I_bij_iaj, I_bij_jia
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double precision :: ti, tf
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PROVIDE mo_l_coef mo_r_coef
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!print *, ' PROVIDING fock_3e_uhf_mo_b ...'
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call wall_time(ti)
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@ -6,6 +6,8 @@ BEGIN_PROVIDER [double precision, fock_a_tot_3e_bi_orth, (mo_num, mo_num)]
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implicit none
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integer :: i, a
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PROVIDE mo_l_coef mo_r_coef
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fock_a_tot_3e_bi_orth = 0.d0
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do i = 1, mo_num
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@ -25,6 +27,8 @@ BEGIN_PROVIDER [double precision, fock_b_tot_3e_bi_orth, (mo_num, mo_num)]
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implicit none
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integer :: i, a
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PROVIDE mo_l_coef mo_r_coef
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fock_b_tot_3e_bi_orth = 0.d0
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do i = 1, mo_num
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@ -47,6 +51,8 @@ BEGIN_PROVIDER [double precision, fock_cs_3e_bi_orth, (mo_num, mo_num)]
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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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double precision :: new
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PROVIDE mo_l_coef mo_r_coef
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fock_cs_3e_bi_orth = 0.d0
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do i = 1, mo_num
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@ -91,6 +97,8 @@ BEGIN_PROVIDER [double precision, fock_a_tmp1_bi_ortho, (mo_num, mo_num)]
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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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double precision :: new
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PROVIDE mo_l_coef mo_r_coef
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fock_a_tmp1_bi_ortho = 0.d0
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do i = 1, mo_num
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@ -123,6 +131,8 @@ BEGIN_PROVIDER [double precision, fock_a_tmp2_bi_ortho, (mo_num, mo_num)]
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integer :: i, a, j, k
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double precision :: contrib_sss
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PROVIDE mo_l_coef mo_r_coef
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fock_a_tmp2_bi_ortho = 0.d0
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do i = 1, mo_num
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@ -148,6 +158,8 @@ BEGIN_PROVIDER [double precision, fock_b_tmp1_bi_ortho, (mo_num, mo_num)]
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double precision :: direct_int, exch_13_int, exch_23_int, exch_12_int
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double precision :: new
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PROVIDE mo_l_coef mo_r_coef
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fock_b_tmp1_bi_ortho = 0.d0
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do i = 1, mo_num
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@ -176,6 +188,8 @@ BEGIN_PROVIDER [double precision, fock_b_tmp2_bi_ortho, (mo_num, mo_num)]
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integer :: i, a, j, k
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double precision :: contrib_soo
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PROVIDE mo_l_coef mo_r_coef
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fock_b_tmp2_bi_ortho = 0.d0
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do i = 1, mo_num
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@ -205,6 +219,8 @@ subroutine contrib_3e_sss(a, i, j, k, integral)
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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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PROVIDE mo_l_coef mo_r_coef
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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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@ -233,6 +249,8 @@ subroutine contrib_3e_soo(a,i,j,k,integral)
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double precision, intent(out) :: integral
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double precision :: direct_int, exch_23_int
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PROVIDE mo_l_coef mo_r_coef
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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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@ -249,6 +267,8 @@ subroutine contrib_3e_sos(a, i, j, k, integral)
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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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PROVIDE mo_l_coef mo_r_coef
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implicit none
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integer, intent(in) :: a, i, j, k
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double precision, intent(out) :: integral
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@ -170,7 +170,7 @@ subroutine simple_tcscf()
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TOUCH mo_l_coef mo_r_coef
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call ezfio_set_tc_scf_bitc_energy(TC_HF_energy)
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!call test_fock_3e_uhf_mo()
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call test_fock_3e_uhf_mo()
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print *, ' ***'
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print *, ''
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@ -226,9 +226,9 @@ subroutine test_fock_3e_uhf_mo()
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diff_ij = dabs(fock_3e_uhf_mo_a(j,i) - fock_a_tot_3e_bi_orth(j,i))
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if(diff_ij .gt. thr_ih) then
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print *, ' difference on ', j, i
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print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
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print *, ' UHF : ', fock_3e_uhf_mo_a (j,i)
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!print *, ' difference on ', j, i
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!print *, ' MANU : ', fock_a_tot_3e_bi_orth(j,i)
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!print *, ' UHF : ', fock_3e_uhf_mo_a (j,i)
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!stop
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endif
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@ -249,9 +249,9 @@ subroutine test_fock_3e_uhf_mo()
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diff_ij = dabs(fock_3e_uhf_mo_b(j,i) - fock_b_tot_3e_bi_orth(j,i))
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if(diff_ij .gt. thr_ih) then
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print *, ' difference on ', j, i
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print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
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print *, ' UHF : ', fock_3e_uhf_mo_b (j,i)
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!print *, ' difference on ', j, i
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!print *, ' MANU : ', fock_b_tot_3e_bi_orth(j,i)
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!print *, ' UHF : ', fock_3e_uhf_mo_b (j,i)
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!stop
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endif
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@ -25,7 +25,7 @@ program test_ints
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!call routine_int2_grad1u2_grad2u2_j1b2
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call test_fock_3e_uhf_ao()
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!call test_fock_3e_uhf_ao()
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call test_fock_3e_uhf_mo()
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end
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