144 lines
3.7 KiB
INI
144 lines
3.7 KiB
INI
[n_det_max]
|
|
type: Det_number_max
|
|
doc: Maximum number of determinants in the wave function
|
|
interface: ezfio,provider,ocaml
|
|
default: 1000000
|
|
|
|
[n_det_print_wf]
|
|
type: Det_number_max
|
|
doc: Maximum number of determinants to be printed with the program print_wf
|
|
interface: ezfio,provider,ocaml
|
|
default: 10000
|
|
|
|
[n_states]
|
|
type: States_number
|
|
doc: Number of states to consider
|
|
interface: ezfio,provider,ocaml
|
|
default: 1
|
|
|
|
[read_wf]
|
|
type: logical
|
|
doc: If |true|, read the wave function from the |EZFIO| file
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[pruning]
|
|
type: float
|
|
doc: If p>0., remove p*Ndet determinants at every iteration
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.
|
|
|
|
[s2_eig]
|
|
type: logical
|
|
doc: Force the wave function to be an eigenfunction of |S^2|
|
|
interface: ezfio,provider,ocaml
|
|
default: True
|
|
|
|
[weight_one_e_dm]
|
|
type: integer
|
|
doc: Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
|
|
interface: ezfio,provider,ocaml
|
|
default: 2
|
|
|
|
[weight_selection]
|
|
type: integer
|
|
doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: PT2 matching, 3: variance matching, 4: variance and PT2 matching, 5: variance minimization and matching, 6: CI coefficients 7: input state-average multiplied by variance and PT2 matching 8: input state-average multiplied by PT2 matching 9: input state-average multiplied by variance matching
|
|
interface: ezfio,provider,ocaml
|
|
default: 1
|
|
|
|
[threshold_generators]
|
|
type: Threshold
|
|
doc: Thresholds on generators (fraction of the square of the norm)
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.999
|
|
|
|
[n_int]
|
|
interface: ezfio
|
|
doc: Number of integers required to represent bitstrings (set in module :ref:`module_bitmask`)
|
|
type: N_int_number
|
|
|
|
[bit_kind]
|
|
interface: ezfio
|
|
doc: (set in module :ref:`module_bitmask`)
|
|
type: Bit_kind
|
|
|
|
[mo_label]
|
|
interface: ezfio
|
|
doc: Label of the |MOs| on which the determinants are expressed
|
|
type: character*(64)
|
|
|
|
[n_det]
|
|
interface: ezfio
|
|
doc: Number of determinants in the current wave function
|
|
type: integer
|
|
|
|
[n_det_qp_edit]
|
|
interface: ezfio
|
|
doc: Number of determinants to print in qp_edit
|
|
type: integer
|
|
|
|
[psi_coef]
|
|
interface: ezfio
|
|
doc: Coefficients of the wave function
|
|
type: double precision
|
|
size: (determinants.n_det,determinants.n_states)
|
|
|
|
[psi_det]
|
|
interface: ezfio
|
|
doc: Determinants of the variational space
|
|
type: integer*8
|
|
size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
|
|
|
|
[psi_coef_qp_edit]
|
|
interface: ezfio
|
|
doc: Coefficients of the wave function
|
|
type: double precision
|
|
size: (determinants.n_det_qp_edit,determinants.n_states)
|
|
|
|
[psi_det_qp_edit]
|
|
interface: ezfio
|
|
doc: Determinants of the variational space
|
|
type: integer*8
|
|
size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det_qp_edit)
|
|
|
|
[expected_s2]
|
|
interface: ezfio
|
|
doc: Expected value of |S^2|
|
|
type: double precision
|
|
|
|
[target_energy]
|
|
interface: ezfio,provider,ocaml
|
|
doc: Energy that should be obtained when truncating the wave function (optional)
|
|
type: Energy
|
|
default: 0.
|
|
|
|
[state_average_weight]
|
|
type: double precision
|
|
doc: Weight of the states in state-average calculations.
|
|
interface: ezfio
|
|
size: (determinants.n_states)
|
|
|
|
[selection_factor]
|
|
type: double precision
|
|
doc: f such that the number of determinants to add is f * N_det * sqrt(N_states)
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.
|
|
|
|
[thresh_sym]
|
|
type: Threshold
|
|
doc: Thresholds to check if a determinant is connected with HF
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-15
|
|
|
|
[pseudo_sym]
|
|
type: logical
|
|
doc: If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF.
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[save_threshold]
|
|
type: Threshold
|
|
doc: Cut-off to apply to the CI coefficients when the wave function is stored
|
|
interface: ezfio,provider,ocaml
|
|
default: 1.e-14
|