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35 lines
1.6 KiB
Markdown
35 lines
1.6 KiB
Markdown
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# Utils for CC
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Utils for the CC modules.
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## Contents
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- Providers related to reference occupancy
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- Integrals related to the reference
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- Diis for CC (but can be used for something else if you provide your own error vector)
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- Guess for CC amplitudes
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- Routines to update the CC amplitudes
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- Phase between to arbitrary determinants
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- print of the qp edit wf
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## Keywords
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- cc_thresh_conv: Threshold for the convergence of the residual equations. Default: 1e-6.
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- cc_max_iter: Maximum number of iterations. Default: 100.
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- cc_diis_depth: Diis depth. Default: 8.
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- cc_level_shift: Level shift for the CC. Default: 0.0.
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- cc_level_shift_guess: Level shift for the MP guess of the amplitudes. Default: 0.0.
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- cc_update_method: Method used to update the CC amplitudes. none -> normal, diis -> with diis. Default: diis.
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- cc_guess_t1: Guess used to initialize the T1 amplitudes. none -> 0, MP -> perturbation theory, read -> read from disk. Default: MP.
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- cc_guess_t2: Guess used to initialize the T2 amplitudes. none -> 0, MP -> perturbation theory, read -> read from disk. Default: MP.
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- cc_write_t1: If true, it will write on disk the T1 amplitudes at the end of the calculation. Default: False.
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- cc_write_t2: If true, it will write on disk the T2 amplitudes at the end of the calculation. Default: False.
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- cc_par_t: If true, the CCSD(T) will be computed.
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- cc_ref: Index of the reference determinant in psi_det for CC calculation. Default: 1.
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## Org files
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The org files are stored in the directory org in order to avoid overwriting on user changes.
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The org files can be modified, to export the change to the source code, run
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```
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./TANGLE_org_mode.sh and
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mv *.irp.f ../.
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```
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