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tc_scf added var_tc option
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@ -8,7 +8,7 @@ program tc_scf
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implicit none
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print *, 'starting ...'
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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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@ -27,17 +27,37 @@ program tc_scf
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!call orthonormalize_mos()
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PROVIDE tcscf_algorithm
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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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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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print *, ' not implemented yet', tcscf_algorithm
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stop
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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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call minimize_tc_orb_angles()
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call print_energy_and_mos()
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end
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