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34 lines
885 B
Forth
34 lines
885 B
Forth
program scf_iteration
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use bitmasks
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implicit none
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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
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E0 = ref_bitmask_energy + nuclear_repulsion
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i_it = 0
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n_it_scf_max = 100
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SCF_energy_before = huge(1.d0)
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SCF_energy_after = E0
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print *, E0
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do while (dabs(SCF_energy_before - SCF_energy_after) > thresh_SCF)
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SCF_energy_before = SCF_energy_after
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call diagonalize_fock()
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SCF_energy_after = ref_bitmask_energy + nuclear_repulsion
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print*,SCF_energy_after
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i_it +=1
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if(i_it > n_it_scf_max)exit
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enddo
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if (i_it == n_it_scf_max) then
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stop 'Failed'
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endif
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if (SCF_energy_after - E0 > thresh_SCF) then
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stop 'Failed'
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endif
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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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