mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-05 05:33:56 +01:00
90 lines
1.8 KiB
INI
90 lines
1.8 KiB
INI
[nucl_charge_remove]
|
|
doc: Nuclear charges removed
|
|
type:double precision
|
|
size: (nuclei.nucl_num)
|
|
interface: ezfio, provider
|
|
|
|
|
|
[pseudo_klocmax]
|
|
doc: test
|
|
type:integer
|
|
interface: ezfio,provider
|
|
|
|
[pseudo_n_k]
|
|
doc: test
|
|
type: integer
|
|
interface: ezfio,provider
|
|
size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
|
|
|
|
[pseudo_v_k]
|
|
doc: test
|
|
type: double precision
|
|
interface: ezfio,provider
|
|
size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
|
|
|
|
[pseudo_dz_k]
|
|
doc: test
|
|
type: double precision
|
|
interface: ezfio,provider
|
|
size: (nuclei.nucl_num,pseudo.pseudo_klocmax)
|
|
|
|
[pseudo_lmax]
|
|
doc: test
|
|
type:integer
|
|
interface: ezfio,provider
|
|
|
|
[pseudo_kmax]
|
|
doc: test
|
|
type:integer
|
|
interface: ezfio,provider
|
|
|
|
[pseudo_n_kl]
|
|
doc: test
|
|
type: integer
|
|
interface: ezfio,provider
|
|
size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
|
|
|
|
[pseudo_v_kl]
|
|
doc: test
|
|
type: double precision
|
|
interface: ezfio,provider
|
|
size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
|
|
|
|
[pseudo_dz_kl]
|
|
doc: test
|
|
type: double precision
|
|
interface: ezfio,provider
|
|
size: (nuclei.nucl_num,pseudo.pseudo_kmax,0:pseudo.pseudo_lmax)
|
|
|
|
[do_pseudo]
|
|
type: logical
|
|
doc: Using pseudo potential integral or not
|
|
interface: ezfio,provider,ocaml
|
|
default: False
|
|
|
|
[pseudo_grid_size]
|
|
type: integer
|
|
doc: Nb of points of the QMC grid
|
|
interface: ezfio,provider,ocaml
|
|
default: 1000
|
|
|
|
[pseudo_grid_rmax]
|
|
type: double precision
|
|
doc: R_maxof the QMC grid
|
|
interface: ezfio,provider,ocaml
|
|
default: 10.0
|
|
|
|
[ao_pseudo_grid]
|
|
type: double precision
|
|
doc: QMC grid
|
|
interface: ezfio
|
|
size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
|
|
|
|
[mo_pseudo_grid]
|
|
type: double precision
|
|
doc: QMC grid
|
|
interface: ezfio
|
|
size: (ao_basis.ao_num,-pseudo.pseudo_lmax:pseudo.pseudo_lmax,0:pseudo.pseudo_lmax,nuclei.nucl_num,pseudo.pseudo_grid_size)
|
|
|
|
|