It would be great to reinstate the other improvedquadflag options.
Right now it's just improvedquadflag=1 for A-vector.
It used to beimprovedquadflag=1 for orbitals, 2 for A-vector, and 3 for both, as I recall.
Orbitals are done with subroutine quadspfs(). This subroutine was deprecated and I have not gotten back to iron it out with the new version 1.0. It would be very helpful to reinstate it, and the three improvedquadflag options, for chmctdhf_sinc relaxation calculations.
djhaxton
commented
9 years ago
It would be great to reinstate the other improvedquadflag options. Right now it's just improvedquadflag=1 for A-vector. It used to beimprovedquadflag=1 for orbitals, 2 for A-vector, and 3 for both, as I recall. Orbitals are done with subroutine quadspfs(). This subroutine was deprecated and I have not gotten back to iron it out with the new version 1.0. It would be very helpful to reinstate it, and the three improvedquadflag options, for chmctdhf_sinc relaxation calculations.