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97 lines
2.0 KiB
Fortran
97 lines
2.0 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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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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PROVIDE mu_erf
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print *, ' mu = ', mu_erf
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PROVIDE j1b_type
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print *, ' j1b_type = ', j1b_type
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print *, j1b_pen
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!call create_guess()
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!call orthonormalize_mos()
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PROVIDE tcscf_algorithm
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PROVIDE var_tc
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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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call minimize_tc_orb_angles()
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call print_energy_and_mos()
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endif
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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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