mirror of
https://github.com/QuantumPackage/qp2.git
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218 lines
5.3 KiB
INI
218 lines
5.3 KiB
INI
[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^t 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: 100
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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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[j1b_pen]
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type: double precision
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doc: exponents of the 1-body Jastrow
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interface: ezfio
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size: (nuclei.nucl_num)
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[j1b_coeff]
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type: double precision
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doc: coeff of the 1-body Jastrow
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interface: ezfio
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size: (nuclei.nucl_num)
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[j1b_type]
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type: integer
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doc: type of 1-body Jastrow
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interface: ezfio, provider, ocaml
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default: 0
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[thr_degen_tc]
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type: Threshold
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doc: Threshold to determine if two orbitals are degenerate in TCSCF in order to avoid random quasi orthogonality between the right- and left-eigenvector for the same eigenvalue
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interface: ezfio,provider,ocaml
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default: 1.e-6
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[maxovl_tc]
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type: logical
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doc: If |true|, maximize the overlap between orthogonalized left- and right eigenvectors
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interface: ezfio,provider,ocaml
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default: False
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[ng_fit_jast]
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type: integer
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doc: nb of Gaussians used to fit Jastrow fcts
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interface: ezfio,provider,ocaml
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default: 20
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[max_dim_diis_tcscf]
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type: integer
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doc: Maximum size of the DIIS extrapolation procedure
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interface: ezfio,provider,ocaml
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default: 15
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[level_shift_tcscf]
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type: Positive_float
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doc: Energy shift on the virtual MOs to improve TCSCF convergence
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interface: ezfio,provider,ocaml
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default: 0.
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[tcscf_algorithm]
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type: character*(32)
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doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
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interface: ezfio,provider,ocaml
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default: Simple
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[im_thresh_tcscf]
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type: Threshold
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doc: Thresholds on the Imag part of energy
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interface: ezfio,provider,ocaml
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default: 1.e-7
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[test_cycle_tc]
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type: logical
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doc: If |true|, the integrals of the three-body jastrow are computed with cycles
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interface: ezfio,provider,ocaml
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default: True
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[thresh_biorthog_diag]
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type: Threshold
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doc: Threshold to determine if diagonal elements of the bi-orthogonal condition L.T x R are close enouph to 1
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interface: ezfio,provider,ocaml
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default: 1.e-6
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[thresh_biorthog_nondiag]
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type: Threshold
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doc: Threshold to determine if non-diagonal elements of L.T x R are close enouph to 0
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interface: ezfio,provider,ocaml
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default: 1.e-6
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[var_tc]
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type: logical
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doc: If |true|, use VAR-TC
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interface: ezfio,provider,ocaml
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default: False
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[read_tc_integ]
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type: logical
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doc: If |true|, read integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
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interface: ezfio,provider,ocaml
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default: False
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[write_tc_integ]
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type: logical
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doc: If |true|, write integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
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interface: ezfio,provider,ocaml
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default: False
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[debug_tc_pt2]
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type: integer
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doc: If :: 1 then you compute the TC-PT2 the old way, :: 2 then you check with the new version but without three-body
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interface: ezfio,provider,ocaml
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default: -1
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[only_spin_tc_right]
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type: logical
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doc: If |true|, only the right part of WF is used to compute spin dens
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interface: ezfio,provider,ocaml
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default: False
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[save_sorted_tc_wf]
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type: logical
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doc: If |true|, save the bi-ortho wave functions in a sorted way
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interface: ezfio,provider,ocaml
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default: True
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