mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-13 01:23:57 +01:00
122 lines
2.7 KiB
INI
122 lines
2.7 KiB
INI
[N_det_max]
|
|
type: Det_number_max
|
|
doc: Max number of determinants in the wave function
|
|
interface: ezfio,provider,ocaml
|
|
default: 10000
|
|
|
|
[N_det_max_property]
|
|
type: Det_number_max
|
|
doc: Max number of determinants in the wave function when you select for a given property
|
|
interface: ezfio,provider,ocaml
|
|
default: 10000
|
|
|
|
[N_det_max_jacobi]
|
|
type: Det_number_max
|
|
doc: Maximum number of determinants diagonalized by Jacobi
|
|
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
|
|
|
|
[only_single_double_dm]
|
|
type: logical
|
|
doc: If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
|
|
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
|
|
|
|
[threshold_generators]
|
|
type: Threshold
|
|
doc: Thresholds on generators (fraction of the norm)
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.99
|
|
|
|
[threshold_selectors]
|
|
type: Threshold
|
|
doc: Thresholds on selectors (fraction of the norm)
|
|
interface: ezfio,provider,ocaml
|
|
default: 0.999
|
|
|
|
[n_int]
|
|
interface: ezfio
|
|
doc: n_int
|
|
type: N_int_number
|
|
|
|
[bit_kind]
|
|
interface: ezfio
|
|
doc: bit_kind
|
|
type: Bit_kind
|
|
|
|
[mo_label]
|
|
interface: ezfio
|
|
doc: mo_label
|
|
type: character*(64)
|
|
|
|
[n_det]
|
|
interface: ezfio
|
|
doc: n_det
|
|
type: integer
|
|
|
|
[psi_coef]
|
|
interface: ezfio
|
|
doc: psi_coef
|
|
type: double precision
|
|
size: (determinants.n_det,determinants.n_states)
|
|
|
|
[psi_det]
|
|
interface: ezfio
|
|
doc: psi_det
|
|
type: integer*8
|
|
size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
|
|
|
|
[det_occ]
|
|
interface: ezfio,provider
|
|
doc: det_occ
|
|
type: integer
|
|
size: (electrons.elec_alpha_num,determinants.n_det,2)
|
|
|
|
[det_coef]
|
|
interface: ezfio,provider
|
|
doc: det_coef
|
|
type: double precision
|
|
size: (determinants.n_det)
|
|
|
|
[expected_s2]
|
|
interface: ezfio,provider
|
|
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.
|
|
|
|
[store_full_H_mat]
|
|
type: logical
|
|
doc: If True, the Davidson diagonalization is performed by storing the full H matrix up to n_det_max_stored. Be careful, it can cost a lot of memory but can also save a lot of CPU time
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[n_det_max_stored]
|
|
type: Det_number_max
|
|
doc: Maximum number of determinants for which the full H matrix is stored. Be careful, the memory requested scales as 10*n_det_max_stored**2. For instance, 90000 determinants represent a matrix of size 60 Gb.
|
|
interface: ezfio,provider,ocaml
|
|
default: 90000
|
|
|