tce:readint does not seem to work for all cases #1028
Description
I tried tce:readint because tce:read_integrals is broken (tce_hash issue). It only seems to work with 2eorb 1 and 13. I guess it's not documented so it's not wrong per se, but it's not obvious why it shouldnt' work for all 2eorb cases.
echo
start w4_ccsd_cc-pvqz_energy
memory stack 2000 mb heap 100 mb global 6000 mb noverify
permanent_dir .
scratch_dir /tmp
geometry units angstrom
symmetry c1
O -1.367062 1.364510 0.007273
O -1.364510 -1.367062 -0.007273
O 1.364510 1.367062 -0.007273
O 1.367062 -1.364510 0.007273
H -0.395152 1.503429 -0.005375
H -1.503429 -0.395152 0.005375
H 1.503429 0.395152 0.005375
H 0.395152 -1.503429 -0.005375
H -1.687281 1.875361 0.755434
H -1.875361 -1.687281 -0.755434
H 1.875361 1.687281 -0.755434
H 1.687281 -1.875361 0.755434
end
basis "ao basis" spherical print
* library cc-pvqz
end
scf
rhf
singlet
thresh 1e-8
maxiter 100
vectors input w4_scf_cc-pvqz_energy.movecs
noprint "final vectors analysis" "final vector symmetries"
semidirect memsize 200000000 filesize 0
end
tce
freeze atomic
scf
ccsd
thresh 1e-2
maxiter 10
2eorb
2emet 5
idiskx 1
attilesize 40
tilesize 32
end
set tce:nts F
set tce:writeint t
set tce:ccsd_t2_8_alg 1
task tce energy
set tce:writeint f
set tce:readint t
set tce:ccsd_t2_8_alg 2
task tce energy