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Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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commit
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@ -27,6 +27,23 @@ program tc_scf
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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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@ -39,6 +56,9 @@ program tc_scf
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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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