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tunning the neworbs
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@ -123,12 +123,14 @@ BEGIN_PROVIDER [double precision, NewOrbs, (ao_num,mo_num) ]
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NewOrbs, size(NewOrbs,1))
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NewOrbs, size(NewOrbs,1))
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level_shift_casscf *= 0.5D0
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level_shift_casscf *= 0.5D0
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level_shift_casscf = max(level_shift_casscf,0.002d0)
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!touch level_shift_casscf
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!touch level_shift_casscf
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else
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else
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if(best_vector_ovrlp_casscf.ne.1.and.n_orb_swap.ne.0)then
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if(best_vector_ovrlp_casscf.ne.1.and.n_orb_swap.ne.0)then
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print*,'Taking the lowest root for the CASSCF'
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print*,'Taking the lowest root for the CASSCF'
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print*,'!!! SWAPPING MOS !!!!!!'
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print*,'!!! SWAPPING MOS !!!!!!'
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level_shift_casscf *= 2.D0
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level_shift_casscf *= 2.D0
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level_shift_casscf = min(level_shift_casscf,0.5d0)
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print*,'level_shift_casscf = ',level_shift_casscf
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print*,'level_shift_casscf = ',level_shift_casscf
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NewOrbs = switch_mo_coef
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NewOrbs = switch_mo_coef
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!mo_coef = switch_mo_coef
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!mo_coef = switch_mo_coef
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@ -137,6 +139,7 @@ BEGIN_PROVIDER [double precision, NewOrbs, (ao_num,mo_num) ]
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!stop
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!stop
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else
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else
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level_shift_casscf *= 0.5D0
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level_shift_casscf *= 0.5D0
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level_shift_casscf = max(level_shift_casscf,0.002d0)
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!touch level_shift_casscf
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!touch level_shift_casscf
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call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
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call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
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NatOrbsFCI, size(NatOrbsFCI,1), &
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NatOrbsFCI, size(NatOrbsFCI,1), &
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