2015-06-17 18:22:08 +02:00
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program scf
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2015-07-06 14:06:49 +02:00
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BEGIN_DOC
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! Produce `Hartree_Fock` MO orbital
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! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
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! output: hartree_fock.energy
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! optional: mo_basis.mo_coef
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END_DOC
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2015-06-17 18:22:08 +02:00
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call create_guess
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call orthonormalize_mos
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call run
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end
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subroutine create_guess
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implicit none
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BEGIN_DOC
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! Create an MO guess if no MOs are present in the EZFIO directory
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END_DOC
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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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if (mo_guess_type == "HCore") then
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mo_coef = ao_ortho_lowdin_coef
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TOUCH mo_coef
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mo_label = 'Guess'
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call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label)
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SOFT_TOUCH mo_coef mo_label
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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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endif
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end
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subroutine run
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use bitmasks
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implicit none
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BEGIN_DOC
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! Run SCF calculation
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END_DOC
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double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral
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double precision :: E0
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integer :: i_it, i, j, k
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E0 = HF_energy
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thresh_SCF = 1.d-10
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call damping_SCF
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mo_label = "Canonical"
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TOUCH mo_label mo_coef
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call save_mos
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end
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