9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-05 07:35:59 +02:00
qp2/src/determinants/EZFIO.cfg
2019-01-25 11:39:31 +01:00

98 lines
2.3 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_det_max_full]
type: Det_number_max
doc: Maximum number of determinants where |H| is fully diagonalized
interface: ezfio,provider,ocaml
default: 1000
[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
[s2_eig]
type: logical
doc: Force the wave function to be an eigenfunction of |S^2|
interface: ezfio,provider,ocaml
default: True
[used_weight]
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: 1
[threshold_generators]
type: Threshold
doc: Thresholds on generators (fraction of the square of the norm)
interface: ezfio,provider,ocaml
default: 0.99
[n_int]
interface: ezfio
doc: Number of integers required to represent bitstrings (set in module :ref:`bitmask`)
type: N_int_number
[bit_kind]
interface: ezfio
doc: (set in module :ref:`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
[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)
[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)