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Fixed test

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This commit is contained in:
Anthony Scemama 2019-01-05 02:06:49 +01:00
parent 4504f35336
commit ec67a21235
2 changed files with 2 additions and 2 deletions
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2
src/cisd/30.cisd.bats
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@ -70,7 +70,7 @@ function run() {
@test "CH4" {
qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
run ch4.ezfio -40.2403916878857 -39.8433229646061
run ch4.ezfio -40.2403916383084 -39.8433214756675
}
@test "CO2" {

2
src/mo_basis/mos.irp.f
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@ -270,7 +270,7 @@ subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
BEGIN_DOC
! Transform A from the |AO| basis to the orthogonal |AO| basis
!
! $C^{-1}.A_{ao}.C^\dagger^{-1}$
! $C^{-1}.A_{ao}.C^{\dagger-1}$
END_DOC
integer, intent(in) :: LDA_ao,LDA
double precision, intent(in) :: A_ao(LDA_ao,*)