9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-23 02:57:24 +02:00
qp2/src/determinants/EZFIO.cfg
2021-12-17 18:32:35 +01:00

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