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Fixed test
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@ -70,7 +70,7 @@ function run() {
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@test "CH4" {
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qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
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run ch4.ezfio -40.2403916878857 -39.8433229646061
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run ch4.ezfio -40.2403916383084 -39.8433214756675
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}
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@test "CO2" {
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@ -270,7 +270,7 @@ subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
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BEGIN_DOC
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! Transform A from the |AO| basis to the orthogonal |AO| basis
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!
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! $C^{-1}.A_{ao}.C^\dagger^{-1}$
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! $C^{-1}.A_{ao}.C^{\dagger-1}$
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END_DOC
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integer, intent(in) :: LDA_ao,LDA
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double precision, intent(in) :: A_ao(LDA_ao,*)
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