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Merge branch 'master' of github.com:scemama/quantum_package

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Anthony Scemama 2018-01-10 19:11:08 +01:00
commit 30235b45a1
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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 mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef TOUCH mo_coef
mo_label = 'Guess' 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 SOFT_TOUCH mo_coef mo_label
else if (mo_guess_type == "Huckel") then else if (mo_guess_type == "Huckel") then
call huckel_guess call huckel_guess