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https://github.com/QuantumPackage/qp2.git
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90 lines
2.8 KiB
Fortran
90 lines
2.8 KiB
Fortran
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! ---
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subroutine rh_vartcscf_simple()
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implicit none
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integer :: i, j, it, dim_DIIS
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double precision :: t0, t1
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double precision :: e_save, e_delta, rho_delta
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double precision :: etc_tot, etc_1e, etc_2e, etc_3e
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double precision :: er_DIIS
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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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! ---
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PROVIDE level_shift_tcscf
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PROVIDE 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, 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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' it ', ' SCF TC Energy ', ' E(1e) ', ' E(2e) ', ' E(3e) ', ' energy diff ' &
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, ' 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, A4, 1X, A8)') &
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'====', '================', '================', '================', '================', '================' &
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, '================', '================', '====', '========'
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! first iteration (HF orbitals)
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call wall_time(t0)
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etc_tot = VARTC_HF_energy
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etc_1e = VARTC_HF_one_e_energy
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etc_2e = VARTC_HF_two_e_energy
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etc_3e = 0.d0
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if(three_body_h_tc) then
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etc_3e = diag_three_elem_hf
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endif
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er_DIIS = maxval(abs(FQS_SQF_mo))
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e_delta = dabs(etc_tot - e_save)
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e_save = etc_tot
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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, 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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do while(er_DIIS .gt. dsqrt(thresh_tcscf))
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call wall_time(t0)
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it += 1
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if(it > n_it_tcscf_max) then
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print *, ' max of TCSCF iterations is reached ', n_it_TCSCF_max
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stop
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endif
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mo_r_coef = fock_vartc_eigvec_ao
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mo_l_coef = mo_r_coef
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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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TOUCH mo_l_coef mo_r_coef
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etc_tot = VARTC_HF_energy
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etc_1e = VARTC_HF_one_e_energy
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etc_2e = VARTC_HF_two_e_energy
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etc_3e = 0.d0
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if(three_body_h_tc) then
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etc_3e = diag_three_elem_hf
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endif
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er_DIIS = maxval(abs(FQS_SQF_mo))
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e_delta = dabs(etc_tot - e_save)
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e_save = etc_tot
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call ezfio_set_tc_scf_bitc_energy(etc_tot)
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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, 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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enddo
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print *, ' VAR-TCSCF Simple converged !'
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end
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! ---
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