288 lines
7.4 KiB
INI
288 lines
7.4 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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[three_e_3_idx_term]
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type: logical
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doc: If |true|, the diagonal 3-idx terms of the 3-e interaction are taken
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interface: ezfio,provider,ocaml
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default: True
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[three_e_4_idx_term]
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type: logical
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doc: If |true|, the off-diagonal 4-idx terms of the 3-e interaction are taken
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interface: ezfio,provider,ocaml
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default: True
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[three_e_5_idx_term]
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type: logical
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doc: If |true|, the off-diagonal 5-idx terms of the 3-e interaction are taken
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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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[noL_standard]
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type: logical
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doc: If |true|, standard normal-ordering for L (to be used with three_body_h_tc |false|)
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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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[thrsh_cycle_tc]
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type: Threshold
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doc: Thresholds to cycle the integrals with the envelop
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interface: ezfio,provider,ocaml
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default: 1.e-10
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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-8
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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: 50
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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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[mu_r_ct]
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type: double precision
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doc: a parameter used to define mu(r)
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interface: ezfio, provider, ocaml
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default: 1.5
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[beta_rho_power]
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type: double precision
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doc: a parameter used to define mu(r)
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interface: ezfio, provider, ocaml
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default: 0.33333
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[zeta_erf_mu_of_r]
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type: double precision
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doc: a parameter used to define mu(r)
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interface: ezfio, provider, ocaml
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default: 1.
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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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[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: DIIS
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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: False
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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_lr_angle]
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type: double precision
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doc: Maximum value of the angle between the couple of left and right orbital for the rotations
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interface: ezfio,provider,ocaml
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default: 20.0
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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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[io_tc_integ]
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type: Disk_access
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doc: Read/Write integrals int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[io_tc_norm_ord]
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type: Disk_access
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doc: Read/Write normal_two_body_bi_orth from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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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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[use_ipp]
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type: logical
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doc: If |true|, use Manu IPP
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interface: ezfio,provider,ocaml
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default: True
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[tc_grid1_a]
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type: integer
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doc: size of angular grid over r1: [ 6 | 14 | 26 | 38 | 50 | 74 | 86 | 110 | 146 | 170 | 194 | 230 | 266 | 302 | 350 | 434 | 590 | 770 | 974 | 1202 | 1454 | 1730 | 2030 | 2354 | 2702 | 3074 | 3470 | 3890 | 4334 | 4802 | 5294 | 5810 ]
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interface: ezfio,provider,ocaml
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default: 50
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[tc_grid1_r]
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type: integer
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doc: size of radial grid over r1
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interface: ezfio,provider,ocaml
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default: 30
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[tc_grid2_a]
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type: integer
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doc: size of angular grid over r2: [ 6 | 14 | 26 | 38 | 50 | 74 | 86 | 110 | 146 | 170 | 194 | 230 | 266 | 302 | 350 | 434 | 590 | 770 | 974 | 1202 | 1454 | 1730 | 2030 | 2354 | 2702 | 3074 | 3470 | 3890 | 4334 | 4802 | 5294 | 5810 ]
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interface: ezfio,provider,ocaml
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default: 266
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[tc_grid2_r]
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type: integer
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doc: size of radial grid over r2
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interface: ezfio,provider,ocaml
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default: 70
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[tc_integ_type]
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type: character*(32)
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doc: approach used to evaluate TC integrals [ analytic | numeric | semi-analytic ]
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interface: ezfio,ocaml,provider
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default: semi-analytic
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[minimize_lr_angles]
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type: logical
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doc: If |true|, you minimize the angle between the left and right vectors associated to degenerate orbitals
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interface: ezfio,provider,ocaml
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default: False
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