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Bug H_Core guess

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Anthony Scemama 2018-01-09 17:34:15 +01:00
parent 5e54333e0f
commit a1415feab7
1 changed files with 1 additions and 1 deletions
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plugins/Hartree_Fock/SCF.irp.f
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@ -23,7 +23,7 @@ subroutine create_guess
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
mo_label = 'Guess'
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label,.false.)
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label,1,.false.)
SOFT_TOUCH mo_coef mo_label
else if (mo_guess_type == "Huckel") then
call huckel_guess