2023-02-06 19:26:58 +01:00
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! ---
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subroutine rh_tcscf_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, tc_grad
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double precision :: er_DIIS
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double precision, allocatable :: rho_old(:,:), rho_new(:,:)
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allocate(rho_old(ao_num,ao_num), rho_new(ao_num,ao_num))
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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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if(.not. bi_ortho) then
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print *, ' grad_hermit = ', grad_hermit
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call save_good_hermit_tc_eigvectors
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TOUCH mo_coef
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call save_mos
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endif
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! ---
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if(bi_ortho) then
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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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! first iteration (HF orbitals)
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call wall_time(t0)
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etc_tot = TC_HF_energy
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etc_1e = TC_HF_one_e_energy
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etc_2e = TC_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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tc_grad = grad_non_hermit
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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, 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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do while(tc_grad .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_l_coef = fock_tc_leigvec_ao
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mo_r_coef = fock_tc_reigvec_ao
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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 = TC_HF_energy
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etc_1e = TC_HF_one_e_energy
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etc_2e = TC_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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tc_grad = grad_non_hermit
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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, 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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enddo
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else
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do while( (grad_hermit.gt.dsqrt(thresh_tcscf)) .and. (it.lt.n_it_tcscf_max) )
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print*,'grad_hermit = ',grad_hermit
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it += 1
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print *, 'iteration = ', it
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print *, '***'
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print *, 'TC HF total energy = ', TC_HF_energy
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print *, 'TC HF 1 e energy = ', TC_HF_one_e_energy
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print *, 'TC HF 2 e energy = ', TC_HF_two_e_energy
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print *, 'TC HF 3 body = ', diag_three_elem_hf
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print *, '***'
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print *, ''
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call save_good_hermit_tc_eigvectors
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TOUCH mo_coef
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call save_mos
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enddo
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endif
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print *, ' TCSCF Simple converged !'
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2023-05-18 20:57:55 +02:00
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!call print_energy_and_mos(good_angles)
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2023-02-06 19:26:58 +01:00
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deallocate(rho_old, rho_new)
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end
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! ---
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