126 lines
2.9 KiB
Fortran
126 lines
2.9 KiB
Fortran
! ---
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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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integer :: i
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logical :: good_angles
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PROVIDE j1e_type
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PROVIDE j2e_type
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PROVIDE tcscf_algorithm
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PROVIDE var_tc
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print *, ' TC-SCF with:'
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print *, ' j1e_type = ', j1e_type
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print *, ' j2e_type = ', j2e_type
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write(json_unit,json_array_open_fmt) 'tc-scf'
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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call write_int(6, my_n_pt_r_grid, 'radial external grid over')
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call write_int(6, my_n_pt_a_grid, 'angular external grid over')
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if(tc_integ_type .eq. "numeric") then
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my_extra_grid_becke = .True.
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PROVIDE tc_grid2_a tc_grid2_r
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my_n_pt_r_extra_grid = tc_grid2_r
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my_n_pt_a_extra_grid = tc_grid2_a
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touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
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call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
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call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
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endif
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!call create_guess()
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!call orthonormalize_mos()
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if(var_tc) then
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print *, ' VAR-TC'
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if(tcscf_algorithm == 'DIIS') then
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print*, ' NOT implemented yet'
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elseif(tcscf_algorithm == 'Simple') then
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call rh_vartcscf_simple()
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else
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print *, ' not implemented yet', tcscf_algorithm
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stop
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endif
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else
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if(tcscf_algorithm == 'DIIS') then
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call rh_tcscf_diis()
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elseif(tcscf_algorithm == 'Simple') then
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call rh_tcscf_simple()
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else
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print *, ' not implemented yet', tcscf_algorithm
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stop
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endif
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PROVIDE Fock_matrix_tc_diag_mo_tot
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print*, ' Eigenvalues:'
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do i = 1, mo_num
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print*, i, Fock_matrix_tc_diag_mo_tot(i)
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enddo
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! TODO
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! rotate angles in separate code only if necessary
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if(minimize_lr_angles)then
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call minimize_tc_orb_angles()
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endif
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call print_energy_and_mos(good_angles)
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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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! ---
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subroutine create_guess()
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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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exists = .false.
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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, size(mo_one_e_integrals, 1), size(mo_one_e_integrals, 2), 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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elseif (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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