qp2/src/determinants/EZFIO.cfg

[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:`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

[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)