diff --git a/src/cis/20.cis.bats b/src/cis/20.cis.bats index 130924d2..6dcb2c52 100644 --- a/src/cis/20.cis.bats +++ b/src/cis/20.cis.bats @@ -64,7 +64,7 @@ function run() { @test "SO" { # 1.9667s 2.91234s [[ -n $TRAVIS ]] && skip - run so.ezfio -25.7502102903664 -25.586265109319484 -25.582920204099572 + run so.ezfio -25.750224071640112 -25.586278842164113 -25.582933929660470 } @test "OH" { # 2.201s 2.65573s diff --git a/src/scf_utils/diagonalize_fock.irp.f b/src/scf_utils/diagonalize_fock.irp.f index 288fb3e8..d501278f 100644 --- a/src/scf_utils/diagonalize_fock.irp.f +++ b/src/scf_utils/diagonalize_fock.irp.f @@ -11,7 +11,7 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num) double precision, allocatable :: diag(:) - allocate( F(mo_num,mo_num), F_save(mo_num,mo_num) ) + allocate( F(mo_num,mo_num), F_save(mo_num,mo_num) ) allocate (diag(mo_num) ) do j=1,mo_num diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index faf23a51..ea472cdf 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -299,6 +299,7 @@ END_DOC Fock_matrix_AO_(i,j) = 0.d0 enddo do k=1,dim_DIIS + if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle do i=1,ao_num Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + & X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1)