9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-12 08:23:39 +01:00
qp2/src/davidson/EZFIO.cfg
Anthony Scemama 49e9488f62
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

49 lines
1.2 KiB
INI

[threshold_davidson]
type: Threshold
doc: Thresholds of Davidson's algorithm
interface: ezfio,provider,ocaml
default: 1.e-10
[n_states_diag]
type: States_number
doc: Number of states to consider during the Davdison diagonalization
default: 4
interface: ezfio,ocaml
[davidson_sze_max]
type: Strictly_positive_int
doc: Number of micro-iterations before re-contracting
default: 15
interface: ezfio,provider,ocaml
[state_following]
type: logical
doc: If |true|, the states are re-ordered to match the input states
default: False
interface: ezfio,provider,ocaml
[disk_based_davidson]
type: logical
doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available
default: True
interface: ezfio,provider,ocaml
[distributed_davidson]
type: logical
doc: If |true|, use the distributed algorithm
default: True
interface: ezfio,provider,ocaml
[only_expected_s2]
type: logical
doc: If |true|, use filter out all vectors with bad |S^2| values
default: True
interface: ezfio,provider,ocaml
[n_det_max_full]
type: Det_number_max
doc: Maximum number of determinants where |H| is fully diagonalized
interface: ezfio,provider,ocaml
default: 1000