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tce:readint does not seem to work for all cases #1028

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jeffhammond opened this issue Oct 15, 2024 · 0 comments
Open

tce:readint does not seem to work for all cases #1028

jeffhammond opened this issue Oct 15, 2024 · 0 comments

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@jeffhammond
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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
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