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Merge pull request #246 from QuantumPackage/bugfix
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Fixed HCore guess with spherical MOs
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Anthony Scemama 2023-02-15 16:42:15 +01:00 committed by GitHub
commit e74d588970
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src/hartree_fock/scf.irp.f
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@ -49,7 +49,6 @@ subroutine create_guess
if (.not.exists) then
mo_label = 'Guess'
if (mo_guess_type == "HCore") then
mo_coef = ao_ortho_lowdin_coef
call restore_symmetry(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
TOUCH mo_coef
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &