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few modifs
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@ -138,10 +138,13 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
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enddo
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enddo
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FREE int2_grad1_u12_ao
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endif
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call wall_time(wall1)
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print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -200,6 +203,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,
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enddo
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enddo
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FREE int2_grad1_u12_bimo_transp
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END_PROVIDER
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! ---
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@ -79,7 +79,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
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integer, intent(in) :: n, l, k, m, j, i
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double precision, intent(out) :: integral
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integer :: ipoint
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double precision :: weight
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double precision :: weight, tmp
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PROVIDE mo_l_coef mo_r_coef
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PROVIDE int2_grad1_u12_bimo_t
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@ -231,6 +231,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
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call wall_time(time0)
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PROVIDE j1b_type
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PROVIDE int2_grad1u2_grad2u2_j1b2
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do ipoint = 1, n_points_final_grid
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tmp1 = v_1b(ipoint)
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@ -242,6 +243,8 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
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enddo
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enddo
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FREE int2_grad1u2_grad2u2_j1b2
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!if(j1b_type .eq. 0) then
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! grad12_j12 = 0.d0
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! do ipoint = 1, n_points_final_grid
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@ -262,6 +265,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g
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call wall_time(time1)
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print*, ' Wall time for grad12_j12 = ', time1 - time0
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call print_memory_usage()
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END_PROVIDER
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@ -278,6 +282,9 @@ BEGIN_PROVIDER [double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_g
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print*, ' providing u12sq_j1bsq ...'
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call wall_time(time0)
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! do not free here
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PROVIDE int2_u2_j1b2
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do ipoint = 1, n_points_final_grid
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tmp_x = v_1b_grad(1,ipoint)
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tmp_y = v_1b_grad(2,ipoint)
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@ -292,6 +299,7 @@ BEGIN_PROVIDER [double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_g
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call wall_time(time1)
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print*, ' Wall time for u12sq_j1bsq = ', time1 - time0
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call print_memory_usage()
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END_PROVIDER
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@ -310,6 +318,9 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
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print*, ' providing u12_grad1_u12_j1b_grad1_j1b ...'
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call wall_time(time0)
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PROVIDE int2_u_grad1u_j1b2
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PROVIDE int2_u_grad1u_x_j1b2
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do ipoint = 1, n_points_final_grid
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x = final_grid_points(1,ipoint)
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@ -340,14 +351,17 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num,
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enddo
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enddo
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FREE int2_u_grad1u_j1b2
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FREE int2_u_grad1u_x_j1b2
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call wall_time(time1)
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print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b = ', time1 - time0
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call print_memory_usage()
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END_PROVIDER
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! ---
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BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao_num)]
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BEGIN_DOC
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@ -401,6 +415,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
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, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
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, 0.d0, tc_grad_square_ao, ao_num*ao_num)
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FREE int2_grad1_u12_square_ao
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! ---
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if(((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) .and. use_ipp) then
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@ -442,6 +458,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, int2_u2_j1b2(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid &
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, 1.d0, tc_grad_square_ao, ao_num*ao_num)
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FREE int2_u2_j1b2
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endif
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! ---
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@ -478,6 +496,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
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call wall_time(time1)
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print*, ' Wall time for tc_grad_square_ao = ', time1 - time0
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call print_memory_usage()
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END_PROVIDER
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@ -284,6 +284,7 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao, (ao_num, ao_num, ao_num,
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call wall_time(time1)
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print*, ' Wall time for tc_grad_and_lapl_ao = ', time1 - time0
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call print_memory_usage()
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END_PROVIDER
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@ -176,6 +176,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
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call wall_time(time1)
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print*, ' wall time for int2_grad1_u12_ao =', time1-time0
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call print_memory_usage()
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END_PROVIDER
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@ -242,6 +243,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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!$OMP END DO
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!$OMP END PARALLEL
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FREE u12sq_j1bsq grad12_j12
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else
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PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
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@ -262,6 +265,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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!$OMP END DO
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!$OMP END PARALLEL
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FREE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
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endif
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elseif(j1b_type .ge. 100) then
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@ -324,6 +329,7 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
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call wall_time(time1)
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print*, ' wall time for int2_grad1_u12_square_ao =', time1-time0
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call print_memory_usage()
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END_PROVIDER
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@ -84,8 +84,13 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao
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enddo
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endif
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FREE tc_grad_square_ao
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FREE tc_grad_and_lapl_ao
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FREE ao_two_e_coul
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call wall_time(wall1)
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print *, ' wall time for ao_tc_int_chemist ', wall1 - wall0
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call print_memory_usage()
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END_PROVIDER
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@ -11,6 +11,7 @@ subroutine rh_tcscf_diis()
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integer :: i, j, it
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integer :: dim_DIIS, index_dim_DIIS
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logical :: converged
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double precision :: etc_tot, etc_1e, etc_2e, etc_3e, e_save, e_delta
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double precision :: tc_grad, g_save, g_delta, g_delta_th
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double precision :: level_shift_save, rate_th
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@ -92,8 +93,9 @@ subroutine rh_tcscf_diis()
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PROVIDE FQS_SQF_ao Fock_matrix_tc_ao_tot
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converged = .false.
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!do while((tc_grad .gt. dsqrt(thresh_tcscf)) .and. (er_DIIS .gt. dsqrt(thresh_tcscf)))
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do while(er_DIIS .gt. dsqrt(thresh_tcscf))
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do while(.not. converged)
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call wall_time(t0)
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@ -218,21 +220,56 @@ subroutine rh_tcscf_diis()
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!g_delta_th = dabs(tc_grad) ! g_delta)
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er_delta_th = dabs(er_DIIS) !er_delta)
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converged = er_DIIS .lt. dsqrt(thresh_tcscf)
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call wall_time(t1)
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!write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
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! it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, tc_grad, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
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write(6, '(I4,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, F16.10,1X, I4,1X, F8.2)') &
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it, etc_tot, etc_1e, etc_2e, etc_3e, e_delta, er_DIIS, level_shift_tcscf, dim_DIIS, (t1-t0)/60.d0
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! Write data in JSON file
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call lock_io
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if (it == 1) then
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write(json_unit, json_dict_uopen_fmt)
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else
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write(json_unit, json_dict_close_uopen_fmt)
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endif
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write(json_unit, json_int_fmt) ' iteration ', it
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write(json_unit, json_real_fmt) ' SCF TC Energy ', etc_tot
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write(json_unit, json_real_fmt) ' E(1e) ', etc_1e
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write(json_unit, json_real_fmt) ' E(2e) ', etc_2e
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write(json_unit, json_real_fmt) ' E(3e) ', etc_3e
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write(json_unit, json_real_fmt) ' delta Energy ', e_delta
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write(json_unit, json_real_fmt) ' DIIS error ', er_DIIS
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write(json_unit, json_real_fmt) ' level_shift ', level_shift_tcscf
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write(json_unit, json_real_fmt) ' DIIS ', dim_DIIS
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write(json_unit, json_real_fmt) ' Wall time (min)', (t1-t0)/60.d0
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call unlock_io
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if(er_delta .lt. 0.d0) then
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call ezfio_set_tc_scf_bitc_energy(etc_tot)
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call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
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call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
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write(json_unit, json_true_fmt) 'saved'
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else
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write(json_unit, json_false_fmt) 'saved'
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endif
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call lock_io
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if (converged) then
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write(json_unit, json_true_fmtx) 'converged'
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else
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write(json_unit, json_false_fmtx) 'converged'
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endif
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call unlock_io
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if(qp_stop()) exit
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enddo
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write(json_unit, json_dict_close_fmtx)
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! ---
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print *, ' TCSCF DIIS converged !'
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@ -8,6 +8,8 @@ program tc_scf
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implicit none
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write(json_unit,json_array_open_fmt) 'tc-scf'
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print *, ' starting ...'
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my_grid_becke = .True.
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@ -57,6 +59,8 @@ program tc_scf
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endif
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write(json_unit,json_array_close_fmtx)
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call json_close
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end
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