quantum_package/src/Determinants/EZFIO.cfg

[N_det_max]
type: Det_number_max
doc: Max number of determinants in the wave function
interface: ezfio,provider,ocaml
default: 1000000

[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: 2000

[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
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

[state_average_weight]
type: Strictly_positive_float
doc: Weight of the states in state-average calculations.
interface: ezfio,provider,ocaml
default: 1.
size: (determinants.n_states)
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00			`[N_det_max]`
			`type: Det_number_max`
			`doc: Max number of determinants in the wave function`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
Fixed AOs to MOs 2017-09-11 23:37:31 +02:00			`default: 1000000`
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00
			`[N_det_max_property]`
			`type: Det_number_max`
			`doc: Max number of determinants in the wave function when you select for a given property`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00			`default: 10000`
Add all the mising file... 2015-04-20 16:45:06 +02:00
			`[N_det_max_jacobi]`
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00			`type: Det_number_max`
Add all the mising file... 2015-04-20 16:45:06 +02:00			`doc: Maximum number of determinants diagonalized by Jacobi`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
Fixed AOs to MOs 2017-09-11 23:37:31 +02:00			`default: 2000`
Add all the mising file... 2015-04-20 16:45:06 +02:00
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00			`[N_states]`
			`type: States_number`
			`doc: Number of states to consider`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00			`default: 1`

Add all the mising file... 2015-04-20 16:45:06 +02:00			`[read_wf]`
			`type: logical`
			`doc: If true, read the wave function from the EZFIO file`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
Add all the mising file... 2015-04-20 16:45:06 +02:00			`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`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
Add all the mising file... 2015-04-20 16:45:06 +02:00			`default: False`

			`[s2_eig]`
			`type: logical`
			`doc: Force the wave function to be an eigenfunction of S^2`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
Added DDCI 2017-03-11 11:15:01 +01:00			`default: True`
Add all the mising file... 2015-04-20 16:45:06 +02:00
			`[threshold_generators]`
			`type: Threshold`
			`doc: Thresholds on generators (fraction of the norm)`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
Add all the mising file... 2015-04-20 16:45:06 +02:00			`default: 0.99`

			`[threshold_selectors]`
			`type: Threshold`
			`doc: Thresholds on selectors (fraction of the norm)`
Update the EZFIO.cfg with the new keyword 2015-06-18 15:01:04 +02:00			`interface: ezfio,provider,ocaml`
Update EZFIO.cfg 2017-09-14 13:52:32 +02:00			`default: 0.999`
Add all the mising file... 2015-04-20 16:45:06 +02:00
			`[n_int]`
Remove ezfio_config 2015-06-23 13:46:41 +02:00			`interface: ezfio`
Add all the mising file... 2015-04-20 16:45:06 +02:00			`doc: n_int`
			`type: N_int_number`

			`[bit_kind]`
Remove ezfio_config 2015-06-23 13:46:41 +02:00			`interface: ezfio`
Add all the mising file... 2015-04-20 16:45:06 +02:00			`doc: bit_kind`
			`type: Bit_kind`

			`[mo_label]`
Fix bug with 2 provider for mo_label 2015-06-25 10:20:36 +02:00			`interface: ezfio`
			`doc: mo_label`
Add all the mising file... 2015-04-20 16:45:06 +02:00			`type: character*(64)`

			`[n_det]`
Remove ezfio_config 2015-06-23 13:46:41 +02:00			`interface: ezfio`
Add all the mising file... 2015-04-20 16:45:06 +02:00			`doc: n_det`
			`type: integer`

			`[psi_coef]`
Remove ezfio_config 2015-06-23 13:46:41 +02:00			`interface: ezfio`
Add all the mising file... 2015-04-20 16:45:06 +02:00			`doc: psi_coef`
			`type: double precision`
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00			`size: (determinants.n_det,determinants.n_states)`
Add all the mising file... 2015-04-20 16:45:06 +02:00
			`[psi_det]`
Remove ezfio_config 2015-06-23 13:46:41 +02:00			`interface: ezfio`
Add all the mising file... 2015-04-20 16:45:06 +02:00			`doc: psi_det`
			`type: integer*8`
n_det_max in in dets, and PT2_max and var_pt2_max are in Perturbation. Delete all the multiple occurance 2015-05-12 15:14:54 +02:00			`size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)`
Add all the mising file... 2015-04-20 16:45:06 +02:00
			`[det_occ]`
Remove ezfio_config 2015-06-23 13:46:41 +02:00			`interface: ezfio,provider`
Add all the mising file... 2015-04-20 16:45:06 +02:00			`doc: det_occ`
			`type: integer`
Added target_pt2_qmc 2015-10-19 17:28:08 +02:00			`size: (electrons.elec_alpha_num,determinants.n_det,2)`
Add all the mising file... 2015-04-20 16:45:06 +02:00
			`[det_coef]`
Remove ezfio_config 2015-06-23 13:46:41 +02:00			`interface: ezfio,provider`
Add all the mising file... 2015-04-20 16:45:06 +02:00			`doc: det_coef`
			`type: double precision`
Added target_pt2_qmc 2015-10-19 17:28:08 +02:00			`size: (determinants.n_det)`
Add all the mising file... 2015-04-20 16:45:06 +02:00
			`[expected_s2]`
Increased integrals cache to 128 MOs 2017-08-20 12:27:08 +02:00			`interface: ezfio`
Added target_pt2_qmc 2015-10-19 17:28:08 +02:00			`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.`
forgotten files 2016-11-02 16:01:01 +01:00
			`[store_full_H_mat]`
			`type: logical`
conflicts minimized for merge 2016-11-02 17:39:39 +01:00			`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`
forgotten files 2016-11-02 16:01:01 +01:00			`interface: ezfio,provider,ocaml`
			`default: False`

			`[n_det_max_stored]`
			`type: Det_number_max`
Removed ZMQ_PUSH 2017-12-18 11:05:12 +01:00			`doc: Maximum number of determinants for which the full h matrix is stored. be careful, the memory requested scales as 10n_det_max_stored*2. for instance, 90000 determinants represent a matrix of size 60 Gb.`
forgotten files 2016-11-02 16:01:01 +01:00			`interface: ezfio,provider,ocaml`
			`default: 90000`

Removed ZMQ_PUSH 2017-12-18 11:05:12 +01:00			`[state_average_weight]`
			`type: Strictly_positive_float`
			`doc: Weight of the states in state-average calculations.`
			`interface: ezfio,provider,ocaml`
			`default: 1.`
			`size: (determinants.n_states)`