mirror of
https://github.com/QuantumPackage/qp2.git
synced 2025-01-10 13:08:19 +01:00
108 lines
2.6 KiB
INI
108 lines
2.6 KiB
INI
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[read_rl_eigv]
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type: logical
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doc: If |true|, read the right/left eigenvectors from ezfio
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interface: ezfio,provider,ocaml
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default: False
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[comp_left_eigv]
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type: logical
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doc: If |true|, computes also the left-eigenvector
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interface: ezfio,provider,ocaml
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default: False
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[three_body_h_tc]
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type: logical
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doc: If |true|, three-body terms are included
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interface: ezfio,provider,ocaml
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default: True
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[pure_three_body_h_tc]
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type: logical
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doc: If |true|, pure triple excitation three-body terms are included
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interface: ezfio,provider,ocaml
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default: False
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[double_normal_ord]
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type: logical
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doc: If |true|, contracted double excitation three-body terms are included
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interface: ezfio,provider,ocaml
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default: False
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[core_tc_op]
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type: logical
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doc: If |true|, takes the usual Hamiltonian for core orbitals (assumed to be doubly occupied)
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interface: ezfio,provider,ocaml
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default: False
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[full_tc_h_solver]
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type: logical
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doc: If |true|, you diagonalize the full TC H matrix
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interface: ezfio,provider,ocaml
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default: False
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[thresh_it_dav]
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type: Threshold
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doc: Thresholds on the energy for iterative Davidson used in TC
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interface: ezfio,provider,ocaml
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default: 1.e-5
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[max_it_dav]
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type: integer
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doc: nb max of iteration in Davidson used in TC
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interface: ezfio,provider,ocaml
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default: 1000
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[thresh_psi_r]
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type: Threshold
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doc: Thresholds on the coefficients of the right-eigenvector. Used for PT2 computation.
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interface: ezfio,provider,ocaml
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default: 0.000005
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[thresh_psi_r_norm]
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type: logical
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doc: If |true|, you prune the WF to compute the PT1 coef based on the norm. If False, the pruning is done through the amplitude on the right-coefficient.
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interface: ezfio,provider,ocaml
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default: False
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[state_following_tc]
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type: logical
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doc: If |true|, the states are re-ordered to match the input states
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default: False
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interface: ezfio,provider,ocaml
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[bi_ortho]
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type: logical
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doc: If |true|, the MO basis is assumed to be bi-orthonormal
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interface: ezfio,provider,ocaml
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default: True
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[symetric_fock_tc]
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type: logical
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doc: If |true|, using F+F^\dagger as Fock TC
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interface: ezfio,provider,ocaml
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default: False
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[thresh_tcscf]
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type: Threshold
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doc: Threshold on the convergence of the Hartree Fock energy.
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interface: ezfio,provider,ocaml
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default: 1.e-10
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[n_it_tcscf_max]
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type: Strictly_positive_int
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doc: Maximum number of SCF iterations
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interface: ezfio,provider,ocaml
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default: 500
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[max_ov_tc_scf]
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type: logical
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doc: If |true|, the TC-SCF is done with a kind of maximum overlap with RHF MOs
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interface: ezfio,provider,ocaml
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default: True
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[selection_tc]
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type: integer
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doc: if +1: only positive is selected, -1: only negative is selected, :0 both positive and negative
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interface: ezfio,provider,ocaml
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default: 0
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