mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-22 12:32:04 +02:00
49e9488f62
* 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
36 lines
1.1 KiB
INI
36 lines
1.1 KiB
INI
[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_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 | SOP | HF]
|
|
interface: ezfio,provider,ocaml
|
|
default: EN
|