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Boys & Handy Jastrow: OK
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@ -113,10 +113,8 @@ subroutine get_grad1_u12_withsq_r1_seq(ipoint, n_grid2, resx, resy, resz, res)
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PROVIDE jBH_size jBH_en jBH_ee jBH_m jBH_n jBH_o jBH_c
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if(env_type .ne. "None") then
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if(env_type .eq. "None") then
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call grad1_j12_r1_seq(r1, n_grid2, resx, resy, resz)
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endif ! env_type
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else
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@ -22,6 +22,9 @@ subroutine rh_tcscf_diis()
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logical, external :: qp_stop
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PROVIDE level_shift_TCSCF
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PROVIDE mo_l_coef mo_r_coef
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it = 0
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e_save = 0.d0
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dim_DIIS = 0
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@ -41,19 +44,6 @@ subroutine rh_tcscf_diis()
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! ---
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PROVIDE level_shift_TCSCF
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PROVIDE mo_l_coef mo_r_coef
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!write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
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! '====', '================', '================', '================', '================', '================' &
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! , '================', '================', '================', '====', '========'
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!write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
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! ' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
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! , ' gradient ', ' DIIS error ', ' level shift ', 'DIIS', ' WT (m)'
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!write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
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! '====', '================', '================', '================', '================', '================' &
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! , '================', '================', '================', '====', '========'
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write(6, '(A4,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A16,1X, A4, 1X, A8)') &
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'====', '================', '================', '================', '================', '================' &
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, '================', '================', '====', '========'
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@ -81,8 +71,6 @@ subroutine rh_tcscf_diis()
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er_save = er_DIIS
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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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@ -91,6 +79,8 @@ 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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call ezfio_set_tc_scf_converged_tcscf(converged)
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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(.not. converged)
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@ -253,8 +243,9 @@ subroutine rh_tcscf_diis()
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endif
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call lock_io
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if (converged) then
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if(converged) then
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write(json_unit, json_true_fmtx) 'converged'
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call ezfio_set_tc_scf_converged_tcscf(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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