From ec67a21235ccdd7e308edb8104ea5e579ccd4292 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 5 Jan 2019 02:06:49 +0100 Subject: [PATCH] Fixed test --- src/cisd/30.cisd.bats | 2 +- src/mo_basis/mos.irp.f | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/cisd/30.cisd.bats b/src/cisd/30.cisd.bats index 2efcbff5..9fcfd4f0 100644 --- a/src/cisd/30.cisd.bats +++ b/src/cisd/30.cisd.bats @@ -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" { diff --git a/src/mo_basis/mos.irp.f b/src/mo_basis/mos.irp.f index e16aeae7..c3f50bd8 100644 --- a/src/mo_basis/mos.irp.f +++ b/src/mo_basis/mos.irp.f @@ -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,*)