qp2/src/perturbation/EZFIO.cfg

[do_pt2]
type: logical
doc: If `True`, compute the |PT2| contribution
interface: ezfio,provider,ocaml
default: True

[pt2_max]
type: PT2_energy
doc: The selection process stops when the largest |PT2| (for all the state) is lower than `pt2_max` in absolute value
interface: ezfio,provider,ocaml
default: 0.0001

[variance_max]
type: Positive_float
doc: The selection process stops when the largest variance (for all the state) is lower than `variance_max` in absolute value
interface: ezfio,provider,ocaml
default: 0.0

[pt2_min_parallel_tasks]
type: integer
doc: Minimum number of tasks in PT2 calculation
interface: ezfio,provider,ocaml
default: 1

[pt2_relative_error]
type: Normalized_float
doc: Stop stochastic |PT2| when the relative error is smaller than `pT2_relative_error`
interface: ezfio,provider,ocaml
default: 0.002

[correlation_energy_ratio_max]
type: Normalized_float
doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules). Defined as :math:`(E_{CI}-E_{HF})/(E_{CI}+E_{PT2} - E_{HF})`.
interface: ezfio,provider,ocaml
default: 1.00

[h0_type]
type: character*(32)
doc: Type of denominator in PT2. [EN | CFG | HF]
interface: ezfio,provider,ocaml
default: EN
Initial commit 2019-01-25 11:39:31 +01:00			`[do_pt2]`
			`type: logical`
			doc: If `True`, compute the \|PT2\| contribution
			`interface: ezfio,provider,ocaml`
			`default: True`

			`[pt2_max]`
			`type: PT2_energy`
Doc 2019-01-30 17:23:49 +01:00			doc: The selection process stops when the largest \|PT2\| (for all the state) is lower than `pt2_max` in absolute value
Initial commit 2019-01-25 11:39:31 +01:00			`interface: ezfio,provider,ocaml`
			`default: 0.0001`

Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison 2019-02-22 19:19:58 +01:00			`[variance_max]`
			`type: Positive_float`
			doc: The selection process stops when the largest variance (for all the state) is lower than `variance_max` in absolute value
			`interface: ezfio,provider,ocaml`
			`default: 0.0`

Introduced pt2_min_parallel_tasks 2020-11-08 16:52:39 +01:00			`[pt2_min_parallel_tasks]`
			`type: integer`
			`doc: Minimum number of tasks in PT2 calculation`
			`interface: ezfio,provider,ocaml`
			`default: 1`

Initial commit 2019-01-25 11:39:31 +01:00			`[pt2_relative_error]`
			`type: Normalized_float`
Doc 2019-01-30 17:23:49 +01:00			doc: Stop stochastic \|PT2\| when the relative error is smaller than `pT2_relative_error`
Initial commit 2019-01-25 11:39:31 +01:00			`interface: ezfio,provider,ocaml`
			`default: 0.002`

			`[correlation_energy_ratio_max]`
			`type: Normalized_float`
Doc 2019-01-30 17:23:49 +01:00			doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules). Defined as :math:`(E_{CI}-E_{HF})/(E_{CI}+E_{PT2} - E_{HF})`.
Initial commit 2019-01-25 11:39:31 +01:00			`interface: ezfio,provider,ocaml`
			`default: 1.00`

Removed SOP as default 2019-02-04 14:43:30 +01:00			`[h0_type]`
			`type: character*(32)`
Global Replacement of 'occupation pattern' with 'configuration' 2020-12-08 18:44:53 +01:00			`doc: Type of denominator in PT2. [EN \| CFG \| HF]`
Removed SOP as default 2019-02-04 14:43:30 +01:00			`interface: ezfio,provider,ocaml`
			`default: EN`