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75 lines
2.1 KiB
Markdown
75 lines
2.1 KiB
Markdown
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# Orbital optimization
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## Methods
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Different methods are available:
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- full hessian
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```
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qp set orbital_optimization optimization_method full
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```
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- diagonal hessian
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```
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qp set orbital_optimization optimization_method diag
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```
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- identity matrix
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```
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qp set orbital_optimization optimization_method none
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```
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After the optimization the ezfio contains the optimized orbitals
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## For a fixed number of determinants
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To optimize the MOs for the actual determinants:
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```
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qp run orb_opt
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```
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## For a complete optimization, i.e, with a larger and larger wave function
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To optimize the MOs with a larger and larger wave function:
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```
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qp run optimization
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```
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The results are stored in the EZFIO in "mo_optimization/result_opt",
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with the following format:
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(1) (2) (3) (4)
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1: Number of determinants in the wf,
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2: Cispi energy before the optimization,
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3: Cipsi energy after the optimization,
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4: Energy difference between (2) and (3).
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The optimization process if the following:
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- we do a first cipsi step to obtain a small number of determinants in the wf
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- we run an orbital optimization for this wf
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- we do a new cipsi step to double the number of determinants in the wf
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- we run an orbital optimization for this wf
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- ...
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- we do that until the energy difference between (2) and (3) is
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smaller than the targeted accuracy for the cispi (targeted_accuracy_cipsi in qp edit)
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or the wf is larger than a given size (n_det_max_opt in qp_edit)
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- after that you can reset your determinants (qp reset -d) and run a clean Cispi calculation
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### End of the optimization
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You can choos the number of determinants after what the
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optimization will stop:
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```
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qp set orbital_optimization n_det_max_opt 1e5 # or any number
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```
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## Weight of the states
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You can change the weights of the differents states directly in qp edit.
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It will affect ths weights used in the orbital optimization.
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# Tests
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To run the tests:
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```
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qp test
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```
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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
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mv *.irp.f ../.
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```
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