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INTEGRALS.md

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Working with the integrals binary

Arguments

integrals contains many sub-commands. Each is invoked as integrals SUBCOMAND ARGS where args is a sequence of elements of the form --flag value. Arguments with the same name usually have a consistent meaning between sub-commands.

Common arguments:

  • xyz - a url for an xyz file
  • basis_set - a string representing a valid basis set
  • jobid - some unique string representing the id of the job
  • output_url - generally, a url for a single output file

Sub-commands and their arguments:

  • info
    • xyz
    • basis_set
  • two_electron_integrals
    • xyz
    • basis_set
    • jobid
    • bucket
    • output_object - .bin file
    • begin
    • end
  • core_hamiltonian, overlap, and initial_guess
    • jobid
    • xyz
    • basis_set
    • bucket
    • output_object
  • fock_matrix
    • xyz
    • basis_set
    • bucket
    • eri_prefix - This is the output_object of the two_electron_integrals step.
    • output_url
    • density_url - Density matrices are created by the initial-guess AND the scf-step. So first time, pass the initial-guess output URL. From then on pass the latest scf-step output.
  • scf_step
    • xyz
    • basis_set
    • fock_output_url
    • overlap_output_url
    • core_hamiltonian_output_url
    • output_url
    • epsilon - (has reasonable default)

Example

./integrals fock_matrix --jobid testjob --xyz https://raw.githubusercontent.com/urysegal/xyzfiles/main/h2o.xyz --basis_set sto-3g --bucket two-electrons-integrals.webqc --output_url s3://path/to/output.bin --density_url s3://path/to/density.bin --eri_prefix testjob

Convergence

fock_matrix and scf_step run repeatedly until convergence. An epsilon parameter determines whether it converges or not, and this information is present in the JSON output of the scf_step task. There should be a global limit on the number of iterations performed (in case of slow or non-convergence).