qp2/plugins/local/tc_keywords/EZFIO.cfg

[read_rl_eigv]
type: logical
doc: If |true|, read the right/left eigenvectors from ezfio
interface: ezfio,provider,ocaml
default: False

[comp_left_eigv]
type: logical
doc: If |true|, computes also the left-eigenvector
interface: ezfio,provider,ocaml
default: False

[three_body_h_tc]
type: logical
doc: If |true|, three-body terms are included
interface: ezfio,provider,ocaml
default: True

[three_e_3_idx_term]
type: logical
doc: If |true|, the diagonal 3-idx terms of the 3-e interaction are taken
interface: ezfio,provider,ocaml
default: True

[three_e_4_idx_term]
type: logical
doc: If |true|, the off-diagonal 4-idx terms of the 3-e interaction are taken
interface: ezfio,provider,ocaml
default: True

[three_e_5_idx_term]
type: logical
doc: If |true|, the off-diagonal 5-idx terms of the 3-e interaction are taken
interface: ezfio,provider,ocaml
default: True

[pure_three_body_h_tc]
type: logical
doc: If |true|, pure triple excitation three-body terms are included
interface: ezfio,provider,ocaml
default: False

[double_normal_ord]
type: logical
doc: If |true|, contracted double excitation three-body terms are included
interface: ezfio,provider,ocaml
default: False

[noL_standard]
type: logical
doc: If |true|, standard normal-ordering for L (to be used with three_body_h_tc |false|)
interface: ezfio,provider,ocaml
default: False

[core_tc_op]
type: logical
doc: If |true|, takes the usual Hamiltonian for core orbitals (assumed to be doubly occupied)
interface: ezfio,provider,ocaml
default: False

[full_tc_h_solver]
type: logical
doc: If |true|, you diagonalize the full TC H matrix
interface: ezfio,provider,ocaml
default: False

[thresh_it_dav]
type: Threshold
doc: Thresholds on the energy for iterative Davidson used in TC
interface: ezfio,provider,ocaml
default: 1.e-5

[thrsh_cycle_tc]
type: Threshold
doc: Thresholds to cycle the integrals with the envelop
interface: ezfio,provider,ocaml
default: 1.e-10

[max_it_dav]
type: integer
doc: nb max of iteration in Davidson used in TC
interface: ezfio,provider,ocaml
default: 1000

[thresh_psi_r]
type: Threshold
doc: Thresholds on the coefficients of the right-eigenvector. Used for PT2 computation.
interface: ezfio,provider,ocaml
default: 0.000005

[thresh_psi_r_norm]
type: logical
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.
interface: ezfio,provider,ocaml
default: False

[state_following_tc]
type: logical
doc: If |true|, the states are re-ordered to match the input states
default: False
interface: ezfio,provider,ocaml

[bi_ortho]
type: logical
doc: If |true|, the MO basis is assumed to be bi-orthonormal
interface: ezfio,provider,ocaml
default: True

[symetric_fock_tc]
type: logical
doc: If |true|, using F+F^t as Fock TC
interface: ezfio,provider,ocaml
default: False

[thresh_tcscf]
type: Threshold
doc: Threshold on the convergence of the Hartree Fock energy.
interface: ezfio,provider,ocaml
default: 1.e-8

[n_it_tcscf_max]
type: Strictly_positive_int
doc: Maximum number of SCF iterations
interface: ezfio,provider,ocaml
default: 50

[selection_tc]
type: integer
doc: if +1: only positive is selected, -1: only negative is selected, :0 both positive and negative
interface: ezfio,provider,ocaml
default: 0

[mu_r_ct]
type: double precision
doc: a parameter used to define mu(r)
interface: ezfio, provider, ocaml
default: 1.5

[beta_rho_power]
type: double precision
doc: a parameter used to define mu(r)
interface: ezfio, provider, ocaml
default: 0.33333

[zeta_erf_mu_of_r]
type: double precision
doc: a parameter used to define mu(r)
interface: ezfio, provider, ocaml
default: 1.

[thr_degen_tc]
type: Threshold
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
interface: ezfio,provider,ocaml
default: 1.e-6

[maxovl_tc]
type: logical
doc: If |true|, maximize the overlap between orthogonalized left- and right eigenvectors
interface: ezfio,provider,ocaml
default: False

[max_dim_diis_tcscf]
type: integer
doc: Maximum size of the DIIS extrapolation procedure
interface: ezfio,provider,ocaml
default: 15

[level_shift_tcscf]
type: Positive_float
doc: Energy shift on the virtual MOs to improve TCSCF convergence
interface: ezfio,provider,ocaml
default: 0.

[tcscf_algorithm]
type: character*(32)
doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
interface: ezfio,provider,ocaml
default: DIIS

[im_thresh_tcscf]
type: Threshold
doc: Thresholds on the Imag part of energy
interface: ezfio,provider,ocaml
default: 1.e-7

[test_cycle_tc]
type: logical
doc: If |true|, the integrals of the three-body jastrow are computed with cycles
interface: ezfio,provider,ocaml
default: False

[thresh_biorthog_diag]
type: Threshold
doc: Threshold to determine if diagonal elements of the bi-orthogonal condition L.T x R are close enouph to 1
interface: ezfio,provider,ocaml
default: 1.e-6

[thresh_lr_angle]
type: double precision
doc: Maximum value of the angle between the couple of left and right orbital for the rotations
interface: ezfio,provider,ocaml
default: 20.0

[thresh_biorthog_nondiag]
type: Threshold
doc: Threshold to determine if non-diagonal elements of L.T x R are close enouph to 0
interface: ezfio,provider,ocaml
default: 1.e-6

[var_tc]
type: logical
doc: If |true|, use VAR-TC
interface: ezfio,provider,ocaml
default: False

[io_tc_integ]
type: Disk_access
doc: Read/Write integrals int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None

[io_tc_norm_ord]
type: Disk_access
doc: Read/Write normal_two_body_bi_orth from/to disk [ Write | Read | None ]
interface: ezfio,provider,ocaml
default: None

[debug_tc_pt2]
type: integer
doc: If :: 1 then you compute the TC-PT2 the old way, :: 2 then you check with the new version but without three-body
interface: ezfio,provider,ocaml
default: -1

[only_spin_tc_right]
type: logical
doc: If |true|, only the right part of WF is used to compute spin dens
interface: ezfio,provider,ocaml
default: False

[save_sorted_tc_wf]
type: logical
doc: If |true|, save the bi-ortho wave functions in a sorted way
interface: ezfio,provider,ocaml
default: True

[use_ipp]
type: logical
doc: If |true|, use Manu IPP
interface: ezfio,provider,ocaml
default: True

[tc_grid1_a]
type: integer
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 ]
interface: ezfio,provider,ocaml
default: 50

[tc_grid1_r]
type: integer
doc: size of radial grid over r1
interface: ezfio,provider,ocaml
default: 30

[tc_grid2_a]
type: integer
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 ]
interface: ezfio,provider,ocaml
default: 266

[tc_grid2_r]
type: integer
doc: size of radial grid over r2
interface: ezfio,provider,ocaml
default: 70

[tc_integ_type]
type: character*(32)
doc: approach used to evaluate TC integrals [ analytic | numeric | semi-analytic ]
interface: ezfio,ocaml,provider
default: semi-analytic

[minimize_lr_angles]
type: logical
doc: If |true|, you minimize the angle between the left and right vectors associated to degenerate orbitals
interface: ezfio,provider,ocaml
default: False