2022-10-05 16:04:49 +02:00
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program tc_scf
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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implicit none
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print *, 'starting ...'
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my_grid_becke = .True.
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my_n_pt_r_grid = 30
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my_n_pt_a_grid = 50
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! my_n_pt_r_grid = 10 ! small grid for quick debug
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! my_n_pt_a_grid = 26 ! small grid for quick debug
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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!call create_guess
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!call orthonormalize_mos
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call routine_scf()
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2022-10-26 19:03:44 +02:00
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call routine_save_rotated_mos
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call print_energy_and_mos
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2022-10-05 16:04:49 +02:00
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end
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! ---
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subroutine create_guess
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BEGIN_DOC
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! Create a MO guess if no MOs are present in the EZFIO directory
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END_DOC
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implicit none
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logical :: exists
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PROVIDE ezfio_filename
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call ezfio_has_mo_basis_mo_coef(exists)
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if (.not.exists) then
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mo_label = 'Guess'
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if (mo_guess_type == "HCore") then
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mo_coef = ao_ortho_lowdin_coef
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call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef, 1), 1.d-10)
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TOUCH mo_coef
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call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &
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size(mo_one_e_integrals,1), &
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size(mo_one_e_integrals,2), &
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mo_label,1,.false.)
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call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
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SOFT_TOUCH mo_coef
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else if (mo_guess_type == "Huckel") then
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call huckel_guess
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else
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print *, 'Unrecognized MO guess type : '//mo_guess_type
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stop 1
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endif
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SOFT_TOUCH mo_label
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endif
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end subroutine create_guess
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! ---
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subroutine routine_scf()
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implicit none
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integer :: i, j, it
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double precision :: e_save, e_delta, rho_delta
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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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print*,'iteration = ', it
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!print*,'grad_hermit = ', grad_hermit
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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_electron_energy
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print*,'TC HF 2 e energy = ', TC_HF_two_e_energy
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if(.not. bi_ortho)then
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print*,'TC HF 3 body = ', diag_three_elem_hf
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endif
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print*,'***'
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e_delta = 10.d0
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e_save = 0.d0 !TC_HF_energy
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rho_delta = 10.d0
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if(bi_ortho)then
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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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rho_old = TCSCF_bi_ort_dm_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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else
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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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!do while( it .lt. n_it_tcscf_max .and. (e_delta .gt. dsqrt(thresh_tcscf)) )
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!do while( it .lt. n_it_tcscf_max .and. (e_delta .gt. thresh_tcscf) )
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do while( it .lt. n_it_tcscf_max .and. (rho_delta .gt. thresh_tcscf) )
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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_electron_energy
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print*,'TC HF 2 non hermit = ', TC_HF_two_e_energy
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print*,'***'
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e_delta = dabs( TC_HF_energy - e_save )
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print*, 'it, delta E = ', it, e_delta
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e_save = TC_HF_energy
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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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rho_new = TCSCF_bi_ort_dm_ao
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!print*, rho_new
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rho_delta = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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rho_delta += dabs(rho_new(j,i) - rho_old(j,i))
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enddo
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enddo
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print*, ' rho_delta =', rho_delta
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rho_old = rho_new
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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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call ezfio_set_tc_scf_bitc_energy(TC_HF_energy)
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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_electron_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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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*,'Energy converged !'
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2022-10-26 13:29:39 +02:00
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print*,'Final TC energy = ', TC_HF_energy
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print*,'Diag Fock elem, product of left/right norm, angle left/right '
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2022-10-05 16:04:49 +02:00
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do i = 1, mo_num
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2022-10-26 13:29:39 +02:00
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write(*,'(I3,X,100(F16.10,X))')i,Fock_matrix_tc_mo_tot(i,i),overlap_mo_l(i,i)*overlap_mo_r(i,i),angle_left_right(i)
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2022-10-05 16:04:49 +02:00
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enddo
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deallocate(rho_old, rho_new)
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end subroutine routine_scf
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! ---
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2022-10-26 19:03:44 +02:00
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subroutine print_energy_and_mos
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implicit none
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integer :: i
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print*,'Energy converged !'
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print*,'Final TC energy = ', TC_HF_energy
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print*,'Diag Fock elem, product of left/right norm, angle left/right '
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do i = 1, mo_num
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write(*,'(I3,X,100(F16.10,X))')i,Fock_matrix_tc_mo_tot(i,i),overlap_mo_l(i,i)*overlap_mo_r(i,i),angle_left_right(i)
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enddo
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end
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