102 lines
2.4 KiB
Fortran
102 lines
2.4 KiB
Fortran
program ks_scf
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BEGIN_DOC
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! Produce `Kohn_Sham` MO orbital
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! output: mo_basis.mo_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
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! output: kohn_sham.energy
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! optional: mo_basis.mo_coef
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END_DOC
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io_mo_one_e_integrals = "None"
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touch io_mo_one_e_integrals
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io_ao_one_e_integrals = "None"
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touch io_ao_one_e_integrals
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density_for_dft ="KS"
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touch density_for_dft
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print*, '**************************'
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print*, 'mu_erf_dft = ',mu_erf_dft
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print*, '**************************'
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call check_coherence_functional
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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 check_coherence_functional
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implicit none
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integer :: ifound_x,ifound_c
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if(exchange_functional.eq."None")then
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ifound_x = 1
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else
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ifound_x = index(exchange_functional,"short_range")
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endif
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if(correlation_functional.eq."None")then
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ifound_c = 1
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else
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ifound_c = index(correlation_functional,"short_range")
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endif
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print*,ifound_x,ifound_c
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if(ifound_x .ne.0 .or. ifound_c .ne. 0)then
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print*,'YOU ARE USING THE RANGE SEPARATED KS PROGRAM BUT YOUR INPUT KEYWORD FOR '
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print*,'exchange_functional is ',exchange_functional
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print*,'correlation_functional is ',correlation_functional
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print*,'CHANGE THE exchange_functional and correlation_functional keywords to range separated functionals'
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print*,'or switch to the KS_SCF program that uses regular functionals'
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stop
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endif
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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 a 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_one_e_integrals,size(mo_one_e_integrals,1),size(mo_one_e_integrals,2),mo_label,.false.)
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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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BEGIN_DOC
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! Run SCF calculation
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END_DOC
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use bitmasks
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implicit none
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double precision :: EHF
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EHF = KS_energy
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mo_label = "Orthonormalized"
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! Choose SCF algorithm
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write(json_unit,*) '"scf" : ['
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call Roothaan_Hall_SCF
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write(json_unit,*) ']'
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call json_close
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end
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